USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, 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 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+ 158:sc= -0.714 (180deg=-1.56!) USER MOD Single : A 11 HIS : no HD1:sc= -3.77! K(o=-3.8!,f=-5.4) 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+ 133:sc= 1.28 (180deg=-0.305) USER MOD Single : A 17 THR OG1 : rot 111:sc= 1.11 USER MOD Single : B 20 DT C7 :methyl 150:sc=-0.000524 (180deg=-0.000524) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot 110:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.634 -11.191 5.182 1.00 0.00 N ATOM 2 CA LYS A 1 -5.614 -11.847 6.034 1.00 0.00 C ATOM 3 C LYS A 1 -4.171 -11.680 5.511 1.00 0.00 C ATOM 4 O LYS A 1 -3.351 -12.580 5.680 1.00 0.00 O ATOM 5 CB LYS A 1 -5.977 -13.333 6.299 1.00 0.00 C ATOM 6 CG LYS A 1 -5.938 -14.274 5.068 1.00 0.00 C ATOM 7 CD LYS A 1 -7.284 -14.543 4.377 1.00 0.00 C ATOM 8 CE LYS A 1 -8.237 -15.334 5.284 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.477 -15.706 4.573 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.578 -11.343 5.591 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.439 -10.171 5.130 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.602 -11.599 4.226 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.630 -11.324 6.990 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.293 -13.724 7.052 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.978 -13.370 6.728 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.255 -13.849 4.333 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -5.516 -15.229 5.380 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.747 -13.596 4.100 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.115 -15.098 3.454 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.737 -16.234 5.641 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.485 -14.737 6.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.098 -16.239 5.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.966 -14.845 4.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.241 -16.296 3.750 1.00 0.00 H new ATOM 25 N GLY A 2 -3.834 -10.553 4.877 1.00 0.00 N ATOM 26 CA GLY A 2 -2.515 -10.279 4.297 1.00 0.00 C ATOM 27 C GLY A 2 -2.252 -8.784 4.102 1.00 0.00 C ATOM 28 O GLY A 2 -2.326 -8.028 5.074 1.00 0.00 O ATOM 0 H GLY A 2 -4.491 -9.783 4.749 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.744 -10.697 4.944 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.433 -10.786 3.336 1.00 0.00 H new ATOM 32 N CYS A 3 -1.946 -8.348 2.868 1.00 0.00 N ATOM 33 CA CYS A 3 -1.748 -6.917 2.569 1.00 0.00 C ATOM 34 C CYS A 3 -3.035 -6.129 2.872 1.00 0.00 C ATOM 35 O CYS A 3 -4.154 -6.608 2.653 1.00 0.00 O ATOM 36 CB CYS A 3 -1.317 -6.694 1.103 1.00 0.00 C ATOM 37 SG CYS A 3 -0.127 -5.305 0.882 1.00 0.00 S ATOM 0 H CYS A 3 -1.830 -8.963 2.063 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.944 -6.552 3.208 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.866 -7.611 0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.203 -6.501 0.499 1.00 0.00 H new ATOM 42 N TRP A 4 -2.856 -4.896 3.318 1.00 0.00 N ATOM 43 CA TRP A 4 -3.917 -3.945 3.654 1.00 0.00 C ATOM 44 C TRP A 4 -4.780 -3.570 2.444 1.00 0.00 C ATOM 45 O TRP A 4 -6.007 -3.550 2.563 1.00 0.00 O ATOM 46 CB TRP A 4 -3.214 -2.717 4.236 1.00 0.00 C ATOM 47 CG TRP A 4 -3.890 -1.401 4.125 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.148 -1.064 4.489 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.290 -0.205 3.578 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.367 0.266 4.180 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.247 0.842 3.613 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.017 0.078 3.061 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.940 2.119 3.140 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.724 1.339 2.543 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.680 2.369 2.574 1.00 0.00 C ATOM 0 H TRP A 4 -1.924 -4.507 3.464 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.611 -4.389 4.367 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.031 -2.909 5.293 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.240 -2.632 3.754 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.867 -1.727 4.948 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.244 0.759 4.349 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.256 -0.689 3.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.670 2.912 3.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.751 1.526 2.113 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.448 3.342 2.167 1.00 0.00 H new ATOM 66 N LYS A 5 -4.146 -3.321 1.288 1.00 0.00 N ATOM 67 CA LYS A 5 -4.810 -2.859 0.058 1.00 0.00 C ATOM 68 C LYS A 5 -4.685 -3.832 -1.120 1.00 0.00 C ATOM 69 O LYS A 5 -5.573 -3.845 -1.976 1.00 0.00 O ATOM 70 CB LYS A 5 -4.321 -1.426 -0.248 1.00 0.00 C ATOM 71 CG LYS A 5 -2.914 -1.316 -0.846 1.00 0.00 C ATOM 72 CD LYS A 5 -2.820 -1.445 -2.382 1.00 0.00 C ATOM 73 CE LYS A 5 -3.203 -0.156 -3.113 1.00 0.00 C ATOM 74 NZ LYS A 5 -2.843 -0.228 -4.551 1.00 0.00 N ATOM 0 H LYS A 5 -3.138 -3.437 1.179 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.887 -2.833 0.224 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.026 -0.961 -0.937 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.349 -0.847 0.675 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.491 -0.354 -0.555 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.289 -2.088 -0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.803 -1.724 -2.656 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.472 -2.253 -2.714 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.274 0.018 -3.012 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.697 0.692 -2.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.114 0.659 -5.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -1.817 -0.371 -4.645 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.345 -1.023 -4.995 1.00 0.00 H new ATOM 88 N CYS A 6 -3.603 -4.619 -1.181 1.00 0.00 N ATOM 89 CA CYS A 6 -3.197 -5.411 -2.348 1.00 0.00 C ATOM 90 C CYS A 6 -3.902 -6.775 -2.456 1.00 0.00 C ATOM 91 O CYS A 6 -4.340 -7.186 -3.532 1.00 0.00 O ATOM 92 CB CYS A 6 -1.676 -5.624 -2.290 1.00 0.00 C ATOM 93 SG CYS A 6 -0.810 -4.103 -1.838 1.00 0.00 S ATOM 0 H CYS A 6 -2.965 -4.725 -0.392 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.493 -4.848 -3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.444 -6.405 -1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.319 -5.973 -3.259 1.00 0.00 H new ATOM 98 N GLY A 7 -3.976 -7.479 -1.325 1.00 0.00 N ATOM 99 CA GLY A 7 -4.699 -8.744 -1.148 1.00 0.00 C ATOM 100 C GLY A 7 -3.863 -10.020 -1.268 1.00 0.00 C ATOM 101 O GLY A 7 -4.375 -11.019 -1.777 1.00 0.00 O ATOM 0 H GLY A 7 -3.514 -7.171 -0.469 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.171 -8.735 -0.166 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.500 -8.788 -1.886 1.00 0.00 H new ATOM 105 N LYS A 8 -2.576 -9.975 -0.883 1.00 0.00 N ATOM 106 CA LYS A 8 -1.590 -11.003 -1.268 1.00 0.00 C ATOM 107 C LYS A 8 -0.633 -11.500 -0.180 1.00 0.00 C ATOM 108 O LYS A 8 0.355 -12.146 -0.510 1.00 0.00 O ATOM 109 CB LYS A 8 -0.769 -10.499 -2.465 1.00 0.00 C ATOM 110 CG LYS A 8 -1.595 -9.870 -3.602 1.00 0.00 C ATOM 111 CD LYS A 8 -0.742 -9.445 -4.803 1.00 0.00 C ATOM 112 CE LYS A 8 -0.077 -8.069 -4.676 1.00 0.00 C ATOM 113 NZ LYS A 8 0.826 -7.967 -3.512 1.00 0.00 N ATOM 0 H LYS A 8 -2.191 -9.232 -0.301 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.200 -11.874 -1.507 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.049 -9.762 -2.108 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.196 -11.333 -2.871 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.348 -10.585 -3.934 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.128 -9.001 -3.217 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.035 -10.193 -4.960 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.370 -9.446 -5.694 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.487 -7.859 -5.585 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.850 -7.305 -4.597 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.510 -7.199 -3.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.269 -7.765 -2.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.336 -8.865 -3.389 1.00 0.00 H new ATOM 127 N GLU A 9 -0.869 -11.173 1.088 1.00 0.00 N ATOM 128 CA GLU A 9 0.028 -11.560 2.208 1.00 0.00 C ATOM 129 C GLU A 9 1.517 -11.192 2.015 1.00 0.00 C ATOM 130 O GLU A 9 2.410 -11.877 2.522 1.00 0.00 O ATOM 131 CB GLU A 9 -0.123 -13.058 2.511 1.00 0.00 C ATOM 132 CG GLU A 9 -1.540 -13.516 2.847 1.00 0.00 C ATOM 133 CD GLU A 9 -1.684 -15.035 2.712 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.690 -15.780 2.898 1.00 0.00 O ATOM 135 OE2 GLU A 9 -2.763 -15.510 2.284 1.00 0.00 O ATOM 0 H GLU A 9 -1.683 -10.633 1.383 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.299 -10.964 3.060 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.229 -13.624 1.648 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.530 -13.311 3.346 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.790 -13.214 3.864 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.250 -13.021 2.185 1.00 0.00 H new ATOM 142 N GLY A 10 1.815 -10.129 1.261 1.00 0.00 N ATOM 143 CA GLY A 10 3.190 -9.760 0.918 1.00 0.00 C ATOM 144 C GLY A 10 3.899 -9.112 2.098 1.00 0.00 C ATOM 145 O GLY A 10 5.007 -9.509 2.469 1.00 0.00 O ATOM 0 H GLY A 10 1.111 -9.502 0.872 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.739 -10.647 0.604 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.184 -9.072 0.072 1.00 0.00 H new ATOM 149 N HIS A 11 3.203 -8.172 2.734 1.00 0.00 N ATOM 150 CA HIS A 11 3.656 -7.400 3.888 1.00 0.00 C ATOM 151 C HIS A 11 2.449 -6.757 4.608 1.00 0.00 C ATOM 152 O HIS A 11 1.307 -7.186 4.424 1.00 0.00 O ATOM 153 CB HIS A 11 4.670 -6.346 3.388 1.00 0.00 C ATOM 154 CG HIS A 11 4.193 -5.611 2.166 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.812 -5.582 0.938 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.039 -4.891 2.052 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.048 -4.848 0.120 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.921 -4.473 0.732 1.00 0.00 N ATOM 0 H HIS A 11 2.260 -7.915 2.443 1.00 0.00 H new ATOM 0 HA HIS A 11 4.147 -8.042 4.619 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.864 -5.628 4.185 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.617 -6.837 3.164 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.340 -4.683 2.848 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.307 -4.593 -0.897 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.132 -3.979 0.314 1.00 0.00 H new ATOM 166 N GLN A 12 2.697 -5.725 5.415 1.00 0.00 N ATOM 167 CA GLN A 12 1.718 -4.873 6.090 1.00 0.00 C ATOM 168 C GLN A 12 1.907 -3.422 5.669 1.00 0.00 C ATOM 169 O GLN A 12 2.798 -3.091 4.889 1.00 0.00 O ATOM 170 CB GLN A 12 1.865 -5.139 7.594 1.00 0.00 C ATOM 171 CG GLN A 12 0.732 -4.691 8.528 1.00 0.00 C ATOM 172 CD GLN A 12 0.797 -5.468 9.841 1.00 0.00 C ATOM 173 OE1 GLN A 12 -0.056 -6.297 10.145 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.834 -5.295 10.630 1.00 0.00 N ATOM 0 H GLN A 12 3.654 -5.443 5.629 1.00 0.00 H new ATOM 0 HA GLN A 12 0.690 -5.101 5.810 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.003 -6.212 7.730 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.782 -4.655 7.929 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.813 -3.622 8.725 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.232 -4.854 8.047 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.550 -4.609 10.389 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.923 -5.846 11.484 1.00 0.00 H new ATOM 183 N MET A 13 1.022 -2.542 6.138 1.00 0.00 N ATOM 184 CA MET A 13 0.879 -1.175 5.626 1.00 0.00 C ATOM 185 C MET A 13 2.196 -0.415 5.599 1.00 0.00 C ATOM 186 O MET A 13 2.426 0.351 4.670 1.00 0.00 O ATOM 187 CB MET A 13 -0.123 -0.393 6.473 1.00 0.00 C ATOM 188 CG MET A 13 -1.387 -1.174 6.807 1.00 0.00 C ATOM 189 SD MET A 13 -1.612 -1.446 8.578 1.00 0.00 S ATOM 190 CE MET A 13 -2.949 -2.650 8.497 1.00 0.00 C ATOM 0 H MET A 13 0.374 -2.760 6.895 1.00 0.00 H new ATOM 0 HA MET A 13 0.523 -1.267 4.600 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.360 -0.088 7.401 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.400 0.518 5.943 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.251 -0.637 6.416 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.355 -2.138 6.300 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.234 -2.946 9.507 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.808 -2.207 7.993 1.00 0.00 H new ATOM 0 HE3 MET A 13 -2.616 -3.527 7.942 1.00 0.00 H new ATOM 200 N LYS A 14 3.051 -0.669 6.593 1.00 0.00 N ATOM 201 CA LYS A 14 4.368 -0.059 6.764 1.00 0.00 C ATOM 202 C LYS A 14 5.327 -0.329 5.604 1.00 0.00 C ATOM 203 O LYS A 14 6.187 0.507 5.335 1.00 0.00 O ATOM 204 CB LYS A 14 4.975 -0.573 8.077 1.00 0.00 C ATOM 205 CG LYS A 14 4.088 -0.414 9.330 1.00 0.00 C ATOM 206 CD LYS A 14 3.287 0.893 9.507 1.00 0.00 C ATOM 207 CE LYS A 14 4.118 2.133 9.853 1.00 0.00 C ATOM 208 NZ LYS A 14 4.331 3.028 8.699 1.00 0.00 N ATOM 0 H LYS A 14 2.832 -1.336 7.333 1.00 0.00 H new ATOM 0 HA LYS A 14 4.227 1.022 6.788 1.00 0.00 H new ATOM 0 HB2 LYS A 14 5.216 -1.629 7.956 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.915 -0.050 8.251 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.378 -1.241 9.340 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.727 -0.532 10.205 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.738 1.090 8.586 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.547 0.742 10.293 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.619 2.687 10.648 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.085 1.817 10.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.134 4.010 8.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 5.317 2.951 8.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.692 2.755 7.925 1.00 0.00 H new ATOM 222 N ASP A 15 5.151 -1.458 4.925 1.00 0.00 N ATOM 223 CA ASP A 15 5.925 -1.873 3.749 1.00 0.00 C ATOM 224 C ASP A 15 5.127 -1.719 2.439 1.00 0.00 C ATOM 225 O ASP A 15 5.715 -1.628 1.361 1.00 0.00 O ATOM 226 CB ASP A 15 6.387 -3.313 3.967 1.00 0.00 C ATOM 227 CG ASP A 15 7.880 -3.445 4.264 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.723 -3.196 3.369 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.231 -3.897 5.377 1.00 0.00 O ATOM 0 H ASP A 15 4.438 -2.139 5.185 1.00 0.00 H new ATOM 0 HA ASP A 15 6.791 -1.220 3.639 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.822 -3.744 4.794 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.150 -3.899 3.079 1.00 0.00 H new ATOM 234 N CYS A 16 3.793 -1.661 2.539 1.00 0.00 N ATOM 235 CA CYS A 16 2.876 -1.408 1.437 1.00 0.00 C ATOM 236 C CYS A 16 2.889 0.082 1.078 1.00 0.00 C ATOM 237 O CYS A 16 3.505 0.472 0.089 1.00 0.00 O ATOM 238 CB CYS A 16 1.496 -1.961 1.834 1.00 0.00 C ATOM 239 SG CYS A 16 0.292 -2.016 0.493 1.00 0.00 S ATOM 0 H CYS A 16 3.311 -1.795 3.428 1.00 0.00 H new ATOM 0 HA CYS A 16 3.178 -1.921 0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.624 -2.968 2.231 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.093 -1.349 2.641 1.00 0.00 H new ATOM 244 N THR A 17 2.238 0.910 1.904 1.00 0.00 N ATOM 245 CA THR A 17 1.974 2.336 1.655 1.00 0.00 C ATOM 246 C THR A 17 1.532 2.602 0.202 1.00 0.00 C ATOM 247 O THR A 17 1.975 3.544 -0.444 1.00 0.00 O ATOM 248 CB THR A 17 3.077 3.247 2.237 1.00 0.00 C ATOM 249 OG1 THR A 17 2.775 4.595 1.991 1.00 0.00 O ATOM 250 CG2 THR A 17 4.501 2.967 1.776 1.00 0.00 C ATOM 0 H THR A 17 1.865 0.595 2.800 1.00 0.00 H new ATOM 0 HA THR A 17 1.096 2.635 2.228 1.00 0.00 H new ATOM 0 HB THR A 17 3.070 3.014 3.302 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.548 5.039 2.835 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.183 3.671 2.253 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.779 1.950 2.051 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.562 3.080 0.694 1.00 0.00 H new ATOM 258 N GLU A 18 0.649 1.753 -0.343 1.00 0.00 N ATOM 259 CA GLU A 18 0.178 1.875 -1.739 1.00 0.00 C ATOM 260 C GLU A 18 -1.207 2.532 -1.942 1.00 0.00 C ATOM 261 O GLU A 18 -1.635 2.661 -3.086 1.00 0.00 O ATOM 262 CB GLU A 18 0.233 0.504 -2.422 1.00 0.00 C ATOM 263 CG GLU A 18 1.616 -0.138 -2.560 1.00 0.00 C ATOM 264 CD GLU A 18 2.692 0.734 -3.218 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.369 1.604 -4.069 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.891 0.461 -3.003 1.00 0.00 O ATOM 0 H GLU A 18 0.241 0.967 0.163 1.00 0.00 H new ATOM 0 HA GLU A 18 0.867 2.578 -2.207 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.406 -0.180 -1.864 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.198 0.602 -3.418 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.964 -0.425 -1.568 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.514 -1.056 -3.139 1.00 0.00 H new ATOM 273 N ARG A 19 -1.914 2.949 -0.875 1.00 0.00 N ATOM 274 CA ARG A 19 -3.312 3.477 -0.876 1.00 0.00 C ATOM 275 C ARG A 19 -4.364 2.419 -1.245 1.00 0.00 C ATOM 276 O ARG A 19 -4.776 2.288 -2.419 1.00 0.00 O ATOM 277 CB ARG A 19 -3.410 4.761 -1.745 1.00 0.00 C ATOM 278 CG ARG A 19 -4.563 5.693 -1.342 1.00 0.00 C ATOM 279 CD ARG A 19 -4.609 6.992 -2.172 1.00 0.00 C ATOM 280 NE ARG A 19 -5.415 6.859 -3.395 1.00 0.00 N ATOM 281 CZ ARG A 19 -6.729 6.854 -3.468 1.00 0.00 C ATOM 282 NH1 ARG A 19 -7.497 7.113 -2.452 1.00 0.00 N ATOM 283 NH2 ARG A 19 -7.317 6.602 -4.592 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.869 1.733 -0.342 1.00 0.00 O ATOM 0 H ARG A 19 -1.515 2.930 0.064 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.553 3.753 0.150 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.470 5.309 -1.675 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.535 4.474 -2.789 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.508 5.162 -1.456 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.465 5.947 -0.286 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.017 7.795 -1.559 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.593 7.282 -2.441 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.905 6.761 -4.273 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.086 7.333 -1.545 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.511 7.096 -2.562 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.762 6.406 -5.425 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.336 6.599 -4.645 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 7.171 7.719 3.769 1.00 0.00 O ATOM 300 C5' DT B 20 8.386 8.015 3.080 1.00 0.00 C ATOM 301 C4' DT B 20 9.219 6.775 2.701 1.00 0.00 C ATOM 302 O4' DT B 20 9.608 6.021 3.832 1.00 0.00 O ATOM 303 C3' DT B 20 8.528 5.786 1.758 1.00 0.00 C ATOM 304 O3' DT B 20 9.259 5.796 0.538 1.00 0.00 O ATOM 305 C2' DT B 20 8.641 4.451 2.501 1.00 0.00 C ATOM 306 C1' DT B 20 9.835 4.681 3.435 1.00 0.00 C ATOM 307 N1 DT B 20 9.944 3.724 4.590 1.00 0.00 N ATOM 308 C2 DT B 20 10.549 4.153 5.790 1.00 0.00 C ATOM 309 O2 DT B 20 10.874 5.311 6.044 1.00 0.00 O ATOM 310 N3 DT B 20 10.780 3.206 6.758 1.00 0.00 N ATOM 311 C4 DT B 20 10.496 1.866 6.663 1.00 0.00 C ATOM 312 O4 DT B 20 10.832 1.130 7.589 1.00 0.00 O ATOM 313 C5 DT B 20 9.839 1.475 5.415 1.00 0.00 C ATOM 314 C7 DT B 20 9.450 0.019 5.195 1.00 0.00 C ATOM 315 C6 DT B 20 9.605 2.388 4.434 1.00 0.00 C ATOM 0 H5' DT B 20 8.994 8.669 3.705 1.00 0.00 H new ATOM 0 H5'' DT B 20 8.149 8.570 2.172 1.00 0.00 H new ATOM 0 H4' DT B 20 10.072 7.221 2.189 1.00 0.00 H new ATOM 0 H3' DT B 20 7.488 6.005 1.515 1.00 0.00 H new ATOM 0 H2' DT B 20 7.732 4.219 3.056 1.00 0.00 H new ATOM 0 H2'' DT B 20 8.817 3.621 1.817 1.00 0.00 H new ATOM 0 HO5' DT B 20 6.701 8.553 3.976 1.00 0.00 H new ATOM 0 H1' DT B 20 10.794 4.504 2.949 1.00 0.00 H new ATOM 0 H3 DT B 20 11.202 3.528 7.629 1.00 0.00 H new ATOM 0 H71 DT B 20 8.568 -0.029 4.556 1.00 0.00 H new ATOM 0 H72 DT B 20 10.274 -0.509 4.716 1.00 0.00 H new ATOM 0 H73 DT B 20 9.229 -0.448 6.155 1.00 0.00 H new ATOM 0 H6 DT B 20 9.144 2.065 3.512 1.00 0.00 H new ATOM 329 P DA B 21 8.621 5.285 -0.832 1.00 0.00 P ATOM 330 OP1 DA B 21 8.408 3.829 -0.741 1.00 0.00 O ATOM 331 OP2 DA B 21 9.469 5.811 -1.927 1.00 0.00 O ATOM 332 O5' DA B 21 7.215 6.024 -0.929 1.00 0.00 O ATOM 333 C5' DA B 21 7.110 7.442 -0.865 1.00 0.00 C ATOM 334 C4' DA B 21 5.668 7.915 -1.085 1.00 0.00 C ATOM 335 O4' DA B 21 5.234 7.639 -2.416 1.00 0.00 O ATOM 336 C3' DA B 21 4.667 7.277 -0.104 1.00 0.00 C ATOM 337 O3' DA B 21 4.283 8.114 0.987 1.00 0.00 O ATOM 338 C2' DA B 21 3.532 6.823 -1.020 1.00 0.00 C ATOM 339 C1' DA B 21 4.198 6.668 -2.390 1.00 0.00 C ATOM 340 N9 DA B 21 4.760 5.315 -2.614 1.00 0.00 N ATOM 341 C8 DA B 21 4.794 4.264 -1.739 1.00 0.00 C ATOM 342 N7 DA B 21 5.339 3.174 -2.211 1.00 0.00 N ATOM 343 C5 DA B 21 5.663 3.537 -3.530 1.00 0.00 C ATOM 344 C6 DA B 21 6.261 2.882 -4.636 1.00 0.00 C ATOM 345 N6 DA B 21 6.699 1.636 -4.647 1.00 0.00 N ATOM 346 N1 DA B 21 6.446 3.511 -5.798 1.00 0.00 N ATOM 347 C2 DA B 21 6.055 4.775 -5.888 1.00 0.00 C ATOM 348 N3 DA B 21 5.487 5.528 -4.949 1.00 0.00 N ATOM 349 C4 DA B 21 5.310 4.838 -3.782 1.00 0.00 C ATOM 0 H5' DA B 21 7.758 7.889 -1.618 1.00 0.00 H new ATOM 0 H5'' DA B 21 7.463 7.789 0.106 1.00 0.00 H new ATOM 0 H4' DA B 21 5.684 8.990 -0.906 1.00 0.00 H new ATOM 0 H3' DA B 21 5.095 6.445 0.455 1.00 0.00 H new ATOM 0 H2' DA B 21 3.097 5.883 -0.680 1.00 0.00 H new ATOM 0 H2'' DA B 21 2.726 7.556 -1.049 1.00 0.00 H new ATOM 0 H1' DA B 21 3.462 6.808 -3.182 1.00 0.00 H new ATOM 0 H8 DA B 21 4.401 4.330 -0.735 1.00 0.00 H new ATOM 0 H61 DA B 21 7.117 1.250 -5.494 1.00 0.00 H new ATOM 0 H62 DA B 21 6.620 1.060 -3.809 1.00 0.00 H new ATOM 0 H2 DA B 21 6.218 5.253 -6.843 1.00 0.00 H new ATOM 361 P DC B 22 3.358 9.420 0.880 1.00 0.00 P ATOM 362 OP1 DC B 22 3.532 10.054 -0.447 1.00 0.00 O ATOM 363 OP2 DC B 22 3.621 10.228 2.093 1.00 0.00 O ATOM 364 O5' DC B 22 1.858 8.882 0.988 1.00 0.00 O ATOM 365 C5' DC B 22 0.766 9.675 0.547 1.00 0.00 C ATOM 366 C4' DC B 22 -0.602 9.293 1.153 1.00 0.00 C ATOM 367 O4' DC B 22 -1.530 8.849 0.178 1.00 0.00 O ATOM 368 C3' DC B 22 -0.615 8.169 2.188 1.00 0.00 C ATOM 369 O3' DC B 22 -1.603 8.506 3.156 1.00 0.00 O ATOM 370 C2' DC B 22 -0.996 6.923 1.383 1.00 0.00 C ATOM 371 C1' DC B 22 -1.427 7.446 -0.008 1.00 0.00 C ATOM 372 N1 DC B 22 -0.589 7.101 -1.219 1.00 0.00 N ATOM 373 C2 DC B 22 -0.763 7.836 -2.416 1.00 0.00 C ATOM 374 O2 DC B 22 -1.585 8.745 -2.526 1.00 0.00 O ATOM 375 N3 DC B 22 -0.080 7.531 -3.545 1.00 0.00 N ATOM 376 C4 DC B 22 0.700 6.478 -3.534 1.00 0.00 C ATOM 377 N4 DC B 22 1.364 6.239 -4.624 1.00 0.00 N ATOM 378 C5 DC B 22 0.810 5.610 -2.427 1.00 0.00 C ATOM 379 C6 DC B 22 0.154 5.942 -1.285 1.00 0.00 C ATOM 0 H5' DC B 22 0.699 9.603 -0.539 1.00 0.00 H new ATOM 0 H5'' DC B 22 0.974 10.718 0.785 1.00 0.00 H new ATOM 0 H4' DC B 22 -0.865 10.238 1.628 1.00 0.00 H new ATOM 0 H3' DC B 22 0.326 8.009 2.715 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.154 6.236 1.300 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.807 6.377 1.865 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.348 6.934 -0.286 1.00 0.00 H new ATOM 0 H41 DC B 22 1.987 5.433 -4.675 1.00 0.00 H new ATOM 0 H42 DC B 22 1.262 6.857 -5.429 1.00 0.00 H new ATOM 0 H5 DC B 22 1.399 4.707 -2.486 1.00 0.00 H new ATOM 0 H6 DC B 22 0.215 5.294 -0.423 1.00 0.00 H new ATOM 391 P DG B 23 -1.235 8.672 4.701 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.349 9.394 5.363 1.00 0.00 O ATOM 393 OP2 DG B 23 0.136 9.224 4.815 1.00 0.00 O ATOM 394 O5' DG B 23 -1.297 7.185 5.255 1.00 0.00 O ATOM 395 C5' DG B 23 -2.507 6.452 5.098 1.00 0.00 C ATOM 396 C4' DG B 23 -2.296 4.965 4.812 1.00 0.00 C ATOM 397 O4' DG B 23 -0.999 4.785 4.267 1.00 0.00 O ATOM 398 C3' DG B 23 -2.445 4.059 6.033 1.00 0.00 C ATOM 399 O3' DG B 23 -3.704 3.401 6.143 1.00 0.00 O ATOM 400 C2' DG B 23 -1.373 3.001 5.791 1.00 0.00 C ATOM 401 C1' DG B 23 -0.415 3.599 4.749 1.00 0.00 C ATOM 402 N9 DG B 23 0.963 3.759 5.307 1.00 0.00 N ATOM 403 C8 DG B 23 1.647 2.809 6.023 1.00 0.00 C ATOM 404 N7 DG B 23 2.889 3.091 6.281 1.00 0.00 N ATOM 405 C5 DG B 23 3.060 4.350 5.712 1.00 0.00 C ATOM 406 C6 DG B 23 4.230 5.184 5.636 1.00 0.00 C ATOM 407 O6 DG B 23 5.361 4.975 6.087 1.00 0.00 O ATOM 408 N1 DG B 23 4.022 6.360 4.954 1.00 0.00 N ATOM 409 C2 DG B 23 2.805 6.743 4.493 1.00 0.00 C ATOM 410 N2 DG B 23 2.726 7.892 3.893 1.00 0.00 N ATOM 411 N3 DG B 23 1.703 6.001 4.537 1.00 0.00 N ATOM 412 C4 DG B 23 1.880 4.793 5.148 1.00 0.00 C ATOM 0 H5' DG B 23 -3.083 6.891 4.283 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.104 6.557 6.004 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.082 4.673 4.115 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.358 4.644 6.949 1.00 0.00 H new ATOM 0 H2' DG B 23 -0.845 2.762 6.714 1.00 0.00 H new ATOM 0 H2'' DG B 23 -1.815 2.073 5.427 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.275 2.928 3.901 1.00 0.00 H new ATOM 0 H8 DG B 23 1.185 1.889 6.350 1.00 0.00 H new ATOM 0 H1 DG B 23 4.820 6.973 4.787 1.00 0.00 H new ATOM 0 H21 DG B 23 1.830 8.218 3.531 1.00 0.00 H new ATOM 0 H22 DG B 23 3.560 8.469 3.784 1.00 0.00 H new ATOM 424 P DC B 24 -5.074 4.147 6.496 1.00 0.00 P ATOM 425 OP1 DC B 24 -4.749 5.330 7.315 1.00 0.00 O ATOM 426 OP2 DC B 24 -5.955 3.130 7.113 1.00 0.00 O ATOM 427 O5' DC B 24 -5.775 4.580 5.129 1.00 0.00 O ATOM 428 C5' DC B 24 -5.915 5.928 4.688 1.00 0.00 C ATOM 429 C4' DC B 24 -6.125 6.012 3.164 1.00 0.00 C ATOM 430 O4' DC B 24 -5.494 4.925 2.477 1.00 0.00 O ATOM 431 C3' DC B 24 -7.569 6.044 2.644 1.00 0.00 C ATOM 432 O3' DC B 24 -8.169 7.328 2.703 1.00 0.00 O ATOM 433 C2' DC B 24 -7.283 5.618 1.220 1.00 0.00 C ATOM 434 C1' DC B 24 -6.324 4.456 1.420 1.00 0.00 C ATOM 435 N1 DC B 24 -7.118 3.204 1.677 1.00 0.00 N ATOM 436 C2 DC B 24 -7.708 2.566 0.578 1.00 0.00 C ATOM 437 O2 DC B 24 -7.519 2.949 -0.580 1.00 0.00 O ATOM 438 N3 DC B 24 -8.571 1.534 0.726 1.00 0.00 N ATOM 439 C4 DC B 24 -8.885 1.171 1.955 1.00 0.00 C ATOM 440 N4 DC B 24 -9.813 0.275 2.092 1.00 0.00 N ATOM 441 C5 DC B 24 -8.331 1.775 3.115 1.00 0.00 C ATOM 442 C6 DC B 24 -7.441 2.778 2.940 1.00 0.00 C ATOM 0 H5' DC B 24 -5.026 6.495 4.964 1.00 0.00 H new ATOM 0 H5'' DC B 24 -6.760 6.391 5.198 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.679 6.984 2.954 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.279 5.438 3.207 1.00 0.00 H new ATOM 0 H2' DC B 24 -8.189 5.313 0.696 1.00 0.00 H new ATOM 0 H2'' DC B 24 -6.833 6.422 0.637 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.700 4.172 0.573 1.00 0.00 H new ATOM 0 H41 DC B 24 -10.088 -0.036 3.024 1.00 0.00 H new ATOM 0 H42 DC B 24 -10.267 -0.119 1.268 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.611 1.444 4.104 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.982 3.246 3.799 1.00 0.00 H new ATOM 454 P DC B 25 -9.748 7.485 2.540 1.00 0.00 P ATOM 455 OP1 DC B 25 -10.194 6.762 1.334 1.00 0.00 O ATOM 456 OP2 DC B 25 -10.066 8.917 2.675 1.00 0.00 O ATOM 457 O5' DC B 25 -10.277 6.719 3.835 1.00 0.00 O ATOM 458 C5' DC B 25 -10.109 7.287 5.127 1.00 0.00 C ATOM 459 C4' DC B 25 -10.039 6.251 6.256 1.00 0.00 C ATOM 460 O4' DC B 25 -11.312 5.689 6.553 1.00 0.00 O ATOM 461 C3' DC B 25 -9.087 5.078 5.959 1.00 0.00 C ATOM 462 O3' DC B 25 -8.171 4.915 7.034 1.00 0.00 O ATOM 463 C2' DC B 25 -10.031 3.880 5.955 1.00 0.00 C ATOM 464 C1' DC B 25 -11.067 4.359 6.971 1.00 0.00 C ATOM 465 N1 DC B 25 -12.300 3.527 7.009 1.00 0.00 N ATOM 466 C2 DC B 25 -12.534 2.688 8.108 1.00 0.00 C ATOM 467 O2 DC B 25 -11.752 2.636 9.062 1.00 0.00 O ATOM 468 N3 DC B 25 -13.643 1.916 8.178 1.00 0.00 N ATOM 469 C4 DC B 25 -14.486 1.951 7.166 1.00 0.00 C ATOM 470 N4 DC B 25 -15.510 1.156 7.248 1.00 0.00 N ATOM 471 C5 DC B 25 -14.318 2.789 6.032 1.00 0.00 C ATOM 472 C6 DC B 25 -13.208 3.565 5.984 1.00 0.00 C ATOM 0 H5' DC B 25 -10.936 7.969 5.324 1.00 0.00 H new ATOM 0 H5'' DC B 25 -9.196 7.882 5.136 1.00 0.00 H new ATOM 0 H4' DC B 25 -9.659 6.819 7.105 1.00 0.00 H new ATOM 0 H3' DC B 25 -8.513 5.212 5.042 1.00 0.00 H new ATOM 0 H2' DC B 25 -10.465 3.694 4.973 1.00 0.00 H new ATOM 0 H2'' DC B 25 -9.537 2.959 6.265 1.00 0.00 H new ATOM 0 HO3' DC B 25 -8.379 4.089 7.519 1.00 0.00 H new ATOM 0 H1' DC B 25 -10.711 4.285 7.999 1.00 0.00 H new ATOM 0 H41 DC B 25 -16.200 1.135 6.498 1.00 0.00 H new ATOM 0 H42 DC B 25 -15.624 0.553 8.063 1.00 0.00 H new ATOM 0 H5 DC B 25 -15.048 2.807 5.237 1.00 0.00 H new ATOM 0 H6 DC B 25 -13.039 4.214 5.137 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.483 -3.793 -0.334 1.00 0.00 ZN