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+ -121:sc= 0.0708 (180deg=-0.527) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -118:sc= -0.0767 (180deg=-0.727) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0281 X(o=-0.028,f=-0.028) 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 52:sc= 1.33 USER MOD Single : B 20 DT C7 :methyl -30:sc= -0.338 (180deg=-0.723) USER MOD Single : B 20 DT O5' : rot 180:sc= -0.0365 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.233 -8.832 -15.038 1.00 0.00 N ATOM 2 CA LYS A 1 4.598 -7.893 -13.953 1.00 0.00 C ATOM 3 C LYS A 1 3.435 -7.794 -12.965 1.00 0.00 C ATOM 4 O LYS A 1 2.295 -8.042 -13.352 1.00 0.00 O ATOM 5 CB LYS A 1 4.997 -6.504 -14.493 1.00 0.00 C ATOM 6 CG LYS A 1 6.390 -6.382 -15.146 1.00 0.00 C ATOM 7 CD LYS A 1 6.645 -7.185 -16.437 1.00 0.00 C ATOM 8 CE LYS A 1 7.788 -6.554 -17.241 1.00 0.00 C ATOM 9 NZ LYS A 1 7.272 -5.514 -18.162 1.00 0.00 N ATOM 0 H1 LYS A 1 4.919 -9.613 -15.066 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.281 -9.213 -14.862 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.242 -8.330 -15.949 1.00 0.00 H new ATOM 0 HA LYS A 1 5.477 -8.282 -13.440 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.251 -6.198 -15.226 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.945 -5.792 -13.669 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.568 -5.329 -15.365 1.00 0.00 H new ATOM 0 HG3 LYS A 1 7.134 -6.685 -14.409 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.893 -8.217 -16.188 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.738 -7.212 -17.041 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.518 -6.114 -16.561 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.307 -7.325 -17.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.063 -5.100 -18.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.593 -5.942 -18.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.797 -4.769 -17.613 1.00 0.00 H new ATOM 25 N GLY A 2 3.701 -7.444 -11.707 1.00 0.00 N ATOM 26 CA GLY A 2 2.686 -7.363 -10.646 1.00 0.00 C ATOM 27 C GLY A 2 3.158 -6.553 -9.439 1.00 0.00 C ATOM 28 O GLY A 2 4.187 -5.889 -9.521 1.00 0.00 O ATOM 0 H GLY A 2 4.640 -7.205 -11.387 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.780 -6.911 -11.050 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.423 -8.370 -10.322 1.00 0.00 H new ATOM 32 N CYS A 3 2.440 -6.612 -8.312 1.00 0.00 N ATOM 33 CA CYS A 3 2.867 -5.969 -7.069 1.00 0.00 C ATOM 34 C CYS A 3 4.188 -6.556 -6.558 1.00 0.00 C ATOM 35 O CYS A 3 4.348 -7.773 -6.391 1.00 0.00 O ATOM 36 CB CYS A 3 1.712 -5.988 -6.059 1.00 0.00 C ATOM 37 SG CYS A 3 2.072 -5.039 -4.561 1.00 0.00 S ATOM 0 H CYS A 3 1.550 -7.105 -8.238 1.00 0.00 H new ATOM 0 HA CYS A 3 3.097 -4.919 -7.248 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.816 -5.586 -6.532 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.492 -7.020 -5.785 1.00 0.00 H new ATOM 42 N TRP A 4 5.133 -5.647 -6.327 1.00 0.00 N ATOM 43 CA TRP A 4 6.443 -5.902 -5.727 1.00 0.00 C ATOM 44 C TRP A 4 6.389 -5.782 -4.201 1.00 0.00 C ATOM 45 O TRP A 4 7.351 -6.111 -3.509 1.00 0.00 O ATOM 46 CB TRP A 4 7.463 -4.899 -6.285 1.00 0.00 C ATOM 47 CG TRP A 4 7.491 -4.702 -7.768 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.191 -5.628 -8.705 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.793 -3.478 -8.505 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.261 -5.059 -9.959 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.646 -3.738 -9.901 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.160 -2.168 -8.132 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.872 -2.757 -10.875 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.394 -1.173 -9.102 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.250 -1.465 -10.470 1.00 0.00 C ATOM 0 H TRP A 4 5.000 -4.664 -6.565 1.00 0.00 H new ATOM 0 HA TRP A 4 6.742 -6.920 -5.977 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.274 -3.932 -5.820 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.456 -5.217 -5.968 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.935 -6.658 -8.503 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.053 -5.556 -10.825 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.263 -1.923 -7.085 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.757 -2.990 -11.923 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.686 -0.180 -8.793 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.430 -0.698 -11.209 1.00 0.00 H new ATOM 66 N LYS A 5 5.294 -5.240 -3.662 1.00 0.00 N ATOM 67 CA LYS A 5 5.125 -4.932 -2.241 1.00 0.00 C ATOM 68 C LYS A 5 4.585 -6.152 -1.503 1.00 0.00 C ATOM 69 O LYS A 5 5.255 -6.723 -0.638 1.00 0.00 O ATOM 70 CB LYS A 5 4.188 -3.721 -2.092 1.00 0.00 C ATOM 71 CG LYS A 5 4.460 -2.518 -3.007 1.00 0.00 C ATOM 72 CD LYS A 5 5.754 -1.796 -2.632 1.00 0.00 C ATOM 73 CE LYS A 5 6.951 -2.099 -3.541 1.00 0.00 C ATOM 74 NZ LYS A 5 7.971 -2.957 -2.893 1.00 0.00 N ATOM 0 H LYS A 5 4.476 -4.996 -4.220 1.00 0.00 H new ATOM 0 HA LYS A 5 6.088 -4.678 -1.798 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.167 -4.058 -2.269 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.236 -3.379 -1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.520 -2.855 -4.042 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.625 -1.820 -2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.570 -0.722 -2.645 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.018 -2.062 -1.608 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.596 -2.589 -4.448 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.415 -1.161 -3.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.870 -2.438 -2.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.650 -3.218 -1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.110 -3.819 -3.459 1.00 0.00 H new ATOM 88 N CYS A 6 3.401 -6.576 -1.930 1.00 0.00 N ATOM 89 CA CYS A 6 2.621 -7.662 -1.355 1.00 0.00 C ATOM 90 C CYS A 6 2.727 -8.969 -2.177 1.00 0.00 C ATOM 91 O CYS A 6 2.861 -10.051 -1.607 1.00 0.00 O ATOM 92 CB CYS A 6 1.199 -7.111 -1.168 1.00 0.00 C ATOM 93 SG CYS A 6 0.362 -6.835 -2.761 1.00 0.00 S ATOM 0 H CYS A 6 2.936 -6.147 -2.730 1.00 0.00 H new ATOM 0 HA CYS A 6 3.008 -7.976 -0.385 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.615 -7.809 -0.568 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.243 -6.173 -0.614 1.00 0.00 H new ATOM 98 N GLY A 7 2.726 -8.868 -3.511 1.00 0.00 N ATOM 99 CA GLY A 7 2.747 -10.014 -4.431 1.00 0.00 C ATOM 100 C GLY A 7 1.450 -10.255 -5.222 1.00 0.00 C ATOM 101 O GLY A 7 1.274 -11.335 -5.785 1.00 0.00 O ATOM 0 H GLY A 7 2.710 -7.969 -3.993 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.563 -9.873 -5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.974 -10.913 -3.858 1.00 0.00 H new ATOM 105 N LYS A 8 0.540 -9.277 -5.268 1.00 0.00 N ATOM 106 CA LYS A 8 -0.705 -9.250 -6.064 1.00 0.00 C ATOM 107 C LYS A 8 -0.517 -8.591 -7.425 1.00 0.00 C ATOM 108 O LYS A 8 -0.413 -7.377 -7.564 1.00 0.00 O ATOM 109 CB LYS A 8 -1.765 -8.519 -5.223 1.00 0.00 C ATOM 110 CG LYS A 8 -2.369 -9.375 -4.089 1.00 0.00 C ATOM 111 CD LYS A 8 -2.941 -8.491 -2.963 1.00 0.00 C ATOM 112 CE LYS A 8 -3.213 -9.244 -1.650 1.00 0.00 C ATOM 113 NZ LYS A 8 -3.068 -8.351 -0.467 1.00 0.00 N ATOM 0 H LYS A 8 0.655 -8.426 -4.718 1.00 0.00 H new ATOM 0 HA LYS A 8 -1.022 -10.269 -6.284 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.317 -7.625 -4.790 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.569 -8.186 -5.880 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.158 -10.011 -4.491 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.603 -10.036 -3.682 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.243 -7.677 -2.765 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.870 -8.037 -3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.220 -9.661 -1.671 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.522 -10.083 -1.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.258 -8.891 0.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.100 -7.973 -0.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.745 -7.565 -0.541 1.00 0.00 H new ATOM 127 N GLU A 9 -0.553 -9.416 -8.460 1.00 0.00 N ATOM 128 CA GLU A 9 -0.528 -9.030 -9.872 1.00 0.00 C ATOM 129 C GLU A 9 -1.596 -8.062 -10.326 1.00 0.00 C ATOM 130 O GLU A 9 -1.439 -7.350 -11.320 1.00 0.00 O ATOM 131 CB GLU A 9 -0.646 -10.313 -10.681 1.00 0.00 C ATOM 132 CG GLU A 9 0.713 -11.012 -10.749 1.00 0.00 C ATOM 133 CD GLU A 9 0.648 -12.460 -11.224 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.019 -12.793 -12.233 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.320 -13.308 -10.598 1.00 0.00 O ATOM 0 H GLU A 9 -0.603 -10.427 -8.337 1.00 0.00 H new ATOM 0 HA GLU A 9 0.405 -8.487 -10.026 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.383 -10.974 -10.225 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.000 -10.088 -11.687 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.365 -10.451 -11.419 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.172 -10.986 -9.761 1.00 0.00 H new ATOM 142 N GLY A 10 -2.656 -7.982 -9.547 1.00 0.00 N ATOM 143 CA GLY A 10 -3.761 -7.101 -9.800 1.00 0.00 C ATOM 144 C GLY A 10 -3.437 -5.594 -9.763 1.00 0.00 C ATOM 145 O GLY A 10 -4.281 -4.784 -10.154 1.00 0.00 O ATOM 0 H GLY A 10 -2.768 -8.544 -8.703 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.176 -7.341 -10.779 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.540 -7.305 -9.065 1.00 0.00 H new ATOM 149 N HIS A 11 -2.239 -5.214 -9.299 1.00 0.00 N ATOM 150 CA HIS A 11 -1.764 -3.833 -9.167 1.00 0.00 C ATOM 151 C HIS A 11 -0.214 -3.755 -9.145 1.00 0.00 C ATOM 152 O HIS A 11 0.459 -4.638 -9.687 1.00 0.00 O ATOM 153 CB HIS A 11 -2.409 -3.242 -7.904 1.00 0.00 C ATOM 154 CG HIS A 11 -2.148 -4.010 -6.637 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.932 -4.972 -6.053 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.120 -3.765 -5.787 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.344 -5.332 -4.900 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.168 -4.685 -4.718 1.00 0.00 N ATOM 0 H HIS A 11 -1.543 -5.894 -8.992 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.060 -3.244 -10.035 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.048 -2.222 -7.773 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.486 -3.182 -8.059 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.804 -5.346 -6.427 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.380 -2.988 -5.909 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.757 -6.048 -4.205 1.00 0.00 H new ATOM 166 N GLN A 12 0.377 -2.708 -8.539 1.00 0.00 N ATOM 167 CA GLN A 12 1.827 -2.603 -8.353 1.00 0.00 C ATOM 168 C GLN A 12 2.269 -1.954 -7.039 1.00 0.00 C ATOM 169 O GLN A 12 3.064 -2.539 -6.310 1.00 0.00 O ATOM 170 CB GLN A 12 2.475 -1.875 -9.531 1.00 0.00 C ATOM 171 CG GLN A 12 3.981 -2.202 -9.564 1.00 0.00 C ATOM 172 CD GLN A 12 4.576 -1.901 -10.933 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.610 -2.766 -11.801 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.977 -0.681 -11.219 1.00 0.00 N ATOM 0 H GLN A 12 -0.142 -1.913 -8.166 1.00 0.00 H new ATOM 0 HA GLN A 12 2.172 -3.636 -8.304 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.004 -2.180 -10.466 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.326 -0.799 -9.435 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.500 -1.620 -8.802 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.134 -3.253 -9.321 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.952 0.045 -10.503 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.313 -0.461 -12.157 1.00 0.00 H new ATOM 183 N MET A 13 1.780 -0.743 -6.753 1.00 0.00 N ATOM 184 CA MET A 13 2.051 -0.001 -5.508 1.00 0.00 C ATOM 185 C MET A 13 0.886 0.932 -5.190 1.00 0.00 C ATOM 186 O MET A 13 0.264 0.773 -4.151 1.00 0.00 O ATOM 187 CB MET A 13 3.363 0.817 -5.585 1.00 0.00 C ATOM 188 CG MET A 13 4.621 -0.029 -5.818 1.00 0.00 C ATOM 189 SD MET A 13 6.198 0.864 -5.914 1.00 0.00 S ATOM 190 CE MET A 13 6.117 1.513 -7.602 1.00 0.00 C ATOM 0 H MET A 13 1.170 -0.236 -7.393 1.00 0.00 H new ATOM 0 HA MET A 13 2.166 -0.738 -4.714 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.276 1.547 -6.390 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.483 1.378 -4.658 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.693 -0.761 -5.013 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.489 -0.587 -6.745 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.018 2.088 -7.814 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.040 0.685 -8.307 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.244 2.157 -7.703 1.00 0.00 H new ATOM 200 N LYS A 14 0.497 1.812 -6.126 1.00 0.00 N ATOM 201 CA LYS A 14 -0.607 2.786 -5.988 1.00 0.00 C ATOM 202 C LYS A 14 -1.828 2.253 -5.241 1.00 0.00 C ATOM 203 O LYS A 14 -2.414 2.909 -4.391 1.00 0.00 O ATOM 204 CB LYS A 14 -1.159 3.118 -7.392 1.00 0.00 C ATOM 205 CG LYS A 14 -1.931 4.450 -7.427 1.00 0.00 C ATOM 206 CD LYS A 14 -3.254 4.371 -8.210 1.00 0.00 C ATOM 207 CE LYS A 14 -3.184 5.064 -9.572 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.359 4.729 -10.413 1.00 0.00 N ATOM 0 H LYS A 14 0.957 1.870 -7.035 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.173 3.625 -5.445 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.333 3.163 -8.102 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.817 2.313 -7.719 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.141 4.766 -6.405 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.298 5.216 -7.874 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.523 3.325 -8.354 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.048 4.825 -7.618 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.133 6.143 -9.430 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.270 4.766 -10.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.280 5.215 -11.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.393 3.701 -10.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.229 5.036 -9.932 1.00 0.00 H new ATOM 222 N ASP A 15 -2.199 1.058 -5.667 1.00 0.00 N ATOM 223 CA ASP A 15 -3.457 0.358 -5.462 1.00 0.00 C ATOM 224 C ASP A 15 -3.284 -0.832 -4.501 1.00 0.00 C ATOM 225 O ASP A 15 -4.249 -1.533 -4.162 1.00 0.00 O ATOM 226 CB ASP A 15 -3.843 -0.140 -6.860 1.00 0.00 C ATOM 227 CG ASP A 15 -5.324 0.011 -7.240 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.230 -0.544 -6.569 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.624 0.682 -8.259 1.00 0.00 O ATOM 0 H ASP A 15 -1.558 0.494 -6.225 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.215 1.002 -5.015 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.243 0.397 -7.595 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.574 -1.193 -6.937 1.00 0.00 H new ATOM 234 N CYS A 16 -2.035 -1.077 -4.084 1.00 0.00 N ATOM 235 CA CYS A 16 -1.752 -1.978 -3.000 1.00 0.00 C ATOM 236 C CYS A 16 -2.346 -1.384 -1.703 1.00 0.00 C ATOM 237 O CYS A 16 -2.664 -0.199 -1.610 1.00 0.00 O ATOM 238 CB CYS A 16 -0.234 -2.219 -2.965 1.00 0.00 C ATOM 239 SG CYS A 16 0.091 -3.757 -2.078 1.00 0.00 S ATOM 0 H CYS A 16 -1.207 -0.649 -4.498 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.217 -2.956 -3.124 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.162 -2.277 -3.979 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.269 -1.386 -2.473 1.00 0.00 H new ATOM 244 N THR A 17 -2.488 -2.193 -0.662 1.00 0.00 N ATOM 245 CA THR A 17 -2.807 -1.683 0.686 1.00 0.00 C ATOM 246 C THR A 17 -1.529 -1.214 1.409 1.00 0.00 C ATOM 247 O THR A 17 -1.590 -0.504 2.420 1.00 0.00 O ATOM 248 CB THR A 17 -3.693 -2.697 1.451 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.809 -2.429 2.827 1.00 0.00 O ATOM 250 CG2 THR A 17 -3.260 -4.155 1.357 1.00 0.00 C ATOM 0 H THR A 17 -2.389 -3.207 -0.714 1.00 0.00 H new ATOM 0 HA THR A 17 -3.419 -0.783 0.622 1.00 0.00 H new ATOM 0 HB THR A 17 -4.642 -2.560 0.933 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.082 -1.497 2.957 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.949 -4.777 1.928 1.00 0.00 H new ATOM 0 HG22 THR A 17 -3.267 -4.470 0.314 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.254 -4.263 1.762 1.00 0.00 H new ATOM 258 N GLU A 18 -0.348 -1.548 0.866 1.00 0.00 N ATOM 259 CA GLU A 18 0.942 -1.428 1.519 1.00 0.00 C ATOM 260 C GLU A 18 2.113 -1.008 0.609 1.00 0.00 C ATOM 261 O GLU A 18 2.832 -1.854 0.078 1.00 0.00 O ATOM 262 CB GLU A 18 1.216 -2.756 2.226 1.00 0.00 C ATOM 263 CG GLU A 18 0.957 -4.063 1.447 1.00 0.00 C ATOM 264 CD GLU A 18 1.265 -5.293 2.307 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.459 -5.677 2.441 1.00 0.00 O ATOM 266 OE2 GLU A 18 0.317 -5.891 2.863 1.00 0.00 O ATOM 0 H GLU A 18 -0.275 -1.923 -0.080 1.00 0.00 H new ATOM 0 HA GLU A 18 0.881 -0.600 2.225 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.260 -2.757 2.540 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.610 -2.782 3.132 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.083 -4.095 1.122 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.573 -4.081 0.548 1.00 0.00 H new ATOM 273 N ARG A 19 2.383 0.307 0.615 1.00 0.00 N ATOM 274 CA ARG A 19 3.582 0.988 0.024 1.00 0.00 C ATOM 275 C ARG A 19 3.674 0.970 -1.496 1.00 0.00 C ATOM 276 O ARG A 19 4.714 1.449 -1.971 1.00 0.00 O ATOM 277 CB ARG A 19 4.841 0.434 0.725 1.00 0.00 C ATOM 278 CG ARG A 19 4.683 0.507 2.252 1.00 0.00 C ATOM 279 CD ARG A 19 5.984 0.221 3.004 1.00 0.00 C ATOM 280 NE ARG A 19 6.223 -1.223 3.150 1.00 0.00 N ATOM 281 CZ ARG A 19 5.637 -2.017 4.022 1.00 0.00 C ATOM 282 NH1 ARG A 19 4.787 -1.581 4.906 1.00 0.00 N ATOM 283 NH2 ARG A 19 5.880 -3.289 4.036 1.00 0.00 N ATOM 284 OXT ARG A 19 2.645 0.798 -2.173 1.00 0.00 O ATOM 0 H ARG A 19 1.746 0.973 1.052 1.00 0.00 H new ATOM 0 HA ARG A 19 3.483 2.056 0.218 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.010 -0.599 0.420 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.717 1.005 0.416 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.322 1.498 2.527 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.923 -0.208 2.567 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.819 0.676 2.472 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.944 0.685 3.990 1.00 0.00 H new ATOM 0 HE ARG A 19 6.903 -1.647 2.520 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.552 -0.589 4.942 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.356 -2.231 5.563 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.534 -3.691 3.364 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.417 -3.889 4.719 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -8.474 -2.063 0.763 1.00 0.00 O ATOM 300 C5' DT B 20 -9.889 -2.034 0.632 1.00 0.00 C ATOM 301 C4' DT B 20 -10.535 -0.801 1.283 1.00 0.00 C ATOM 302 O4' DT B 20 -10.290 -0.732 2.689 1.00 0.00 O ATOM 303 C3' DT B 20 -10.038 0.526 0.684 1.00 0.00 C ATOM 304 O3' DT B 20 -11.086 1.308 0.113 1.00 0.00 O ATOM 305 C2' DT B 20 -9.491 1.279 1.888 1.00 0.00 C ATOM 306 C1' DT B 20 -10.318 0.651 3.004 1.00 0.00 C ATOM 307 N1 DT B 20 -9.846 0.979 4.379 1.00 0.00 N ATOM 308 C2 DT B 20 -10.628 1.851 5.155 1.00 0.00 C ATOM 309 O2 DT B 20 -11.657 2.390 4.751 1.00 0.00 O ATOM 310 N3 DT B 20 -10.163 2.140 6.417 1.00 0.00 N ATOM 311 C4 DT B 20 -9.000 1.665 6.980 1.00 0.00 C ATOM 312 O4 DT B 20 -8.703 2.029 8.115 1.00 0.00 O ATOM 313 C5 DT B 20 -8.220 0.780 6.115 1.00 0.00 C ATOM 314 C7 DT B 20 -6.916 0.188 6.615 1.00 0.00 C ATOM 315 C6 DT B 20 -8.652 0.482 4.859 1.00 0.00 C ATOM 0 H5' DT B 20 -10.307 -2.935 1.082 1.00 0.00 H new ATOM 0 H5'' DT B 20 -10.149 -2.056 -0.426 1.00 0.00 H new ATOM 0 H4' DT B 20 -11.599 -0.927 1.084 1.00 0.00 H new ATOM 0 H3' DT B 20 -9.322 0.341 -0.117 1.00 0.00 H new ATOM 0 H2' DT B 20 -8.421 1.121 2.025 1.00 0.00 H new ATOM 0 H2'' DT B 20 -9.647 2.355 1.811 1.00 0.00 H new ATOM 0 HO5' DT B 20 -8.122 -2.869 0.332 1.00 0.00 H new ATOM 0 H1' DT B 20 -11.333 1.047 3.040 1.00 0.00 H new ATOM 0 H3 DT B 20 -10.733 2.764 6.988 1.00 0.00 H new ATOM 0 H71 DT B 20 -6.455 0.873 7.327 1.00 0.00 H new ATOM 0 H72 DT B 20 -7.113 -0.765 7.105 1.00 0.00 H new ATOM 0 H73 DT B 20 -6.241 0.031 5.773 1.00 0.00 H new ATOM 0 H6 DT B 20 -8.050 -0.154 4.228 1.00 0.00 H new ATOM 329 P DA B 21 -11.369 1.254 -1.456 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.221 2.394 -1.859 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.754 -0.119 -1.835 1.00 0.00 O ATOM 332 O5' DA B 21 -9.928 1.522 -2.051 1.00 0.00 O ATOM 333 C5' DA B 21 -9.243 2.748 -1.820 1.00 0.00 C ATOM 334 C4' DA B 21 -7.736 2.536 -1.623 1.00 0.00 C ATOM 335 O4' DA B 21 -7.442 2.271 -0.264 1.00 0.00 O ATOM 336 C3' DA B 21 -7.083 1.379 -2.415 1.00 0.00 C ATOM 337 O3' DA B 21 -6.183 1.795 -3.437 1.00 0.00 O ATOM 338 C2' DA B 21 -6.391 0.634 -1.265 1.00 0.00 C ATOM 339 C1' DA B 21 -6.152 1.706 -0.243 1.00 0.00 C ATOM 340 N9 DA B 21 -5.750 1.215 1.094 1.00 0.00 N ATOM 341 C8 DA B 21 -6.004 -0.017 1.616 1.00 0.00 C ATOM 342 N7 DA B 21 -5.527 -0.222 2.818 1.00 0.00 N ATOM 343 C5 DA B 21 -4.875 0.994 3.098 1.00 0.00 C ATOM 344 C6 DA B 21 -4.149 1.525 4.195 1.00 0.00 C ATOM 345 N6 DA B 21 -3.882 0.900 5.325 1.00 0.00 N ATOM 346 N1 DA B 21 -3.648 2.757 4.168 1.00 0.00 N ATOM 347 C2 DA B 21 -3.843 3.481 3.072 1.00 0.00 C ATOM 348 N3 DA B 21 -4.522 3.141 1.987 1.00 0.00 N ATOM 349 C4 DA B 21 -4.998 1.868 2.049 1.00 0.00 C ATOM 0 H5' DA B 21 -9.659 3.235 -0.938 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.408 3.420 -2.663 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.322 3.472 -1.998 1.00 0.00 H new ATOM 0 H3' DA B 21 -7.789 0.786 -2.996 1.00 0.00 H new ATOM 0 H2' DA B 21 -7.019 -0.164 -0.869 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.458 0.174 -1.589 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.319 2.375 -0.458 1.00 0.00 H new ATOM 0 H8 DA B 21 -6.559 -0.771 1.077 1.00 0.00 H new ATOM 0 H61 DA B 21 -3.350 1.372 6.056 1.00 0.00 H new ATOM 0 H62 DA B 21 -4.208 -0.056 5.468 1.00 0.00 H new ATOM 0 H2 DA B 21 -3.395 4.464 3.065 1.00 0.00 H new ATOM 361 P DC B 22 -6.638 2.841 -4.568 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.109 2.799 -4.691 1.00 0.00 O ATOM 363 OP2 DC B 22 -5.874 2.667 -5.816 1.00 0.00 O ATOM 364 O5' DC B 22 -6.210 4.187 -3.835 1.00 0.00 O ATOM 365 C5' DC B 22 -6.890 5.417 -3.996 1.00 0.00 C ATOM 366 C4' DC B 22 -6.510 6.402 -2.876 1.00 0.00 C ATOM 367 O4' DC B 22 -7.345 6.234 -1.725 1.00 0.00 O ATOM 368 C3' DC B 22 -5.045 6.296 -2.400 1.00 0.00 C ATOM 369 O3' DC B 22 -4.424 7.580 -2.301 1.00 0.00 O ATOM 370 C2' DC B 22 -5.228 5.684 -1.015 1.00 0.00 C ATOM 371 C1' DC B 22 -6.523 6.376 -0.577 1.00 0.00 C ATOM 372 N1 DC B 22 -7.214 5.869 0.647 1.00 0.00 N ATOM 373 C2 DC B 22 -8.076 6.709 1.365 1.00 0.00 C ATOM 374 O2 DC B 22 -8.286 7.872 1.018 1.00 0.00 O ATOM 375 N3 DC B 22 -8.675 6.275 2.507 1.00 0.00 N ATOM 376 C4 DC B 22 -8.465 5.036 2.902 1.00 0.00 C ATOM 377 N4 DC B 22 -9.053 4.667 4.002 1.00 0.00 N ATOM 378 C5 DC B 22 -7.568 4.161 2.248 1.00 0.00 C ATOM 379 C6 DC B 22 -6.957 4.624 1.136 1.00 0.00 C ATOM 0 H5' DC B 22 -7.967 5.246 -3.987 1.00 0.00 H new ATOM 0 H5'' DC B 22 -6.644 5.850 -4.966 1.00 0.00 H new ATOM 0 H4' DC B 22 -6.651 7.382 -3.332 1.00 0.00 H new ATOM 0 H3' DC B 22 -4.406 5.726 -3.074 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.328 4.599 -1.050 1.00 0.00 H new ATOM 0 H2'' DC B 22 -4.393 5.905 -0.350 1.00 0.00 H new ATOM 0 H1' DC B 22 -6.298 7.395 -0.262 1.00 0.00 H new ATOM 0 H41 DC B 22 -8.926 3.718 4.355 1.00 0.00 H new ATOM 0 H42 DC B 22 -9.641 5.326 4.512 1.00 0.00 H new ATOM 0 H5 DC B 22 -7.379 3.165 2.621 1.00 0.00 H new ATOM 0 H6 DC B 22 -6.248 3.992 0.622 1.00 0.00 H new ATOM 391 P DG B 23 -3.896 8.373 -3.597 1.00 0.00 P ATOM 392 OP1 DG B 23 -3.830 9.802 -3.217 1.00 0.00 O ATOM 393 OP2 DG B 23 -4.736 8.014 -4.757 1.00 0.00 O ATOM 394 O5' DG B 23 -2.392 7.909 -3.887 1.00 0.00 O ATOM 395 C5' DG B 23 -2.089 6.611 -4.385 1.00 0.00 C ATOM 396 C4' DG B 23 -1.003 5.880 -3.579 1.00 0.00 C ATOM 397 O4' DG B 23 0.223 5.733 -4.291 1.00 0.00 O ATOM 398 C3' DG B 23 -0.536 6.546 -2.284 1.00 0.00 C ATOM 399 O3' DG B 23 -1.461 6.396 -1.213 1.00 0.00 O ATOM 400 C2' DG B 23 0.728 5.732 -2.028 1.00 0.00 C ATOM 401 C1' DG B 23 1.111 5.109 -3.375 1.00 0.00 C ATOM 402 N9 DG B 23 2.576 5.188 -3.671 1.00 0.00 N ATOM 403 C8 DG B 23 3.543 4.331 -3.187 1.00 0.00 C ATOM 404 N7 DG B 23 4.740 4.544 -3.660 1.00 0.00 N ATOM 405 C5 DG B 23 4.583 5.676 -4.461 1.00 0.00 C ATOM 406 C6 DG B 23 5.566 6.439 -5.186 1.00 0.00 C ATOM 407 O6 DG B 23 6.779 6.240 -5.293 1.00 0.00 O ATOM 408 N1 DG B 23 5.043 7.545 -5.815 1.00 0.00 N ATOM 409 C2 DG B 23 3.733 7.894 -5.749 1.00 0.00 C ATOM 410 N2 DG B 23 3.412 9.014 -6.339 1.00 0.00 N ATOM 411 N3 DG B 23 2.782 7.215 -5.102 1.00 0.00 N ATOM 412 C4 DG B 23 3.267 6.101 -4.461 1.00 0.00 C ATOM 0 H5' DG B 23 -1.765 6.696 -5.422 1.00 0.00 H new ATOM 0 H5'' DG B 23 -2.998 6.009 -4.383 1.00 0.00 H new ATOM 0 H4' DG B 23 -1.532 4.949 -3.375 1.00 0.00 H new ATOM 0 H3' DG B 23 -0.409 7.626 -2.358 1.00 0.00 H new ATOM 0 H2' DG B 23 1.530 6.366 -1.649 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.550 4.961 -1.278 1.00 0.00 H new ATOM 0 H1' DG B 23 0.986 4.027 -3.418 1.00 0.00 H new ATOM 0 H8 DG B 23 3.327 3.548 -2.475 1.00 0.00 H new ATOM 0 H1 DG B 23 5.673 8.134 -6.360 1.00 0.00 H new ATOM 0 H21 DG B 23 2.445 9.337 -6.328 1.00 0.00 H new ATOM 0 H22 DG B 23 4.129 9.566 -6.810 1.00 0.00 H new ATOM 424 P DC B 24 -1.435 7.403 0.016 1.00 0.00 P ATOM 425 OP1 DC B 24 -2.552 7.132 0.942 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.346 8.782 -0.494 1.00 0.00 O ATOM 427 O5' DC B 24 -0.072 7.108 0.814 1.00 0.00 O ATOM 428 C5' DC B 24 -0.074 6.318 1.999 1.00 0.00 C ATOM 429 C4' DC B 24 1.293 5.789 2.477 1.00 0.00 C ATOM 430 O4' DC B 24 1.200 4.401 2.769 1.00 0.00 O ATOM 431 C3' DC B 24 2.478 5.910 1.510 1.00 0.00 C ATOM 432 O3' DC B 24 3.636 6.511 2.111 1.00 0.00 O ATOM 433 C2' DC B 24 2.676 4.495 0.982 1.00 0.00 C ATOM 434 C1' DC B 24 1.630 3.619 1.665 1.00 0.00 C ATOM 435 N1 DC B 24 0.517 3.127 0.793 1.00 0.00 N ATOM 436 C2 DC B 24 -0.787 2.967 1.287 1.00 0.00 C ATOM 437 O2 DC B 24 -1.011 2.891 2.495 1.00 0.00 O ATOM 438 N3 DC B 24 -1.833 2.853 0.443 1.00 0.00 N ATOM 439 C4 DC B 24 -1.583 2.706 -0.836 1.00 0.00 C ATOM 440 N4 DC B 24 -2.625 2.783 -1.601 1.00 0.00 N ATOM 441 C5 DC B 24 -0.265 2.549 -1.343 1.00 0.00 C ATOM 442 C6 DC B 24 0.760 2.737 -0.494 1.00 0.00 C ATOM 0 H5' DC B 24 -0.733 5.464 1.839 1.00 0.00 H new ATOM 0 H5'' DC B 24 -0.510 6.911 2.803 1.00 0.00 H new ATOM 0 H4' DC B 24 1.502 6.433 3.331 1.00 0.00 H new ATOM 0 H3' DC B 24 2.286 6.600 0.688 1.00 0.00 H new ATOM 0 H2' DC B 24 2.557 4.466 -0.101 1.00 0.00 H new ATOM 0 H2'' DC B 24 3.682 4.138 1.201 1.00 0.00 H new ATOM 0 H1' DC B 24 2.062 2.665 1.967 1.00 0.00 H new ATOM 0 H41 DC B 24 -2.525 2.680 -2.611 1.00 0.00 H new ATOM 0 H42 DC B 24 -3.546 2.946 -1.194 1.00 0.00 H new ATOM 0 H5 DC B 24 -0.092 2.287 -2.376 1.00 0.00 H new ATOM 0 H6 DC B 24 1.775 2.580 -0.829 1.00 0.00 H new ATOM 454 P DC B 25 4.559 5.866 3.272 1.00 0.00 P ATOM 455 OP1 DC B 25 3.841 4.767 3.954 1.00 0.00 O ATOM 456 OP2 DC B 25 5.153 6.939 4.101 1.00 0.00 O ATOM 457 O5' DC B 25 5.734 5.261 2.386 1.00 0.00 O ATOM 458 C5' DC B 25 6.172 3.926 2.540 1.00 0.00 C ATOM 459 C4' DC B 25 7.106 3.491 1.418 1.00 0.00 C ATOM 460 O4' DC B 25 6.432 3.404 0.160 1.00 0.00 O ATOM 461 C3' DC B 25 8.321 4.379 1.186 1.00 0.00 C ATOM 462 O3' DC B 25 9.444 4.095 2.002 1.00 0.00 O ATOM 463 C2' DC B 25 8.540 3.954 -0.259 1.00 0.00 C ATOM 464 C1' DC B 25 7.163 4.127 -0.843 1.00 0.00 C ATOM 465 N1 DC B 25 6.628 5.506 -1.015 1.00 0.00 N ATOM 466 C2 DC B 25 7.324 6.553 -1.652 1.00 0.00 C ATOM 467 O2 DC B 25 8.526 6.511 -1.930 1.00 0.00 O ATOM 468 N3 DC B 25 6.670 7.690 -2.001 1.00 0.00 N ATOM 469 C4 DC B 25 5.366 7.764 -1.810 1.00 0.00 C ATOM 470 N4 DC B 25 4.807 8.876 -2.174 1.00 0.00 N ATOM 471 C5 DC B 25 4.617 6.737 -1.185 1.00 0.00 C ATOM 472 C6 DC B 25 5.289 5.640 -0.803 1.00 0.00 C ATOM 0 H5' DC B 25 5.307 3.263 2.567 1.00 0.00 H new ATOM 0 H5'' DC B 25 6.684 3.822 3.497 1.00 0.00 H new ATOM 0 H4' DC B 25 7.451 2.520 1.773 1.00 0.00 H new ATOM 0 H3' DC B 25 8.183 5.438 1.406 1.00 0.00 H new ATOM 0 H2' DC B 25 9.279 4.579 -0.761 1.00 0.00 H new ATOM 0 H2'' DC B 25 8.889 2.924 -0.334 1.00 0.00 H new ATOM 0 HO3' DC B 25 10.173 4.712 1.782 1.00 0.00 H new ATOM 0 H1' DC B 25 7.113 3.798 -1.881 1.00 0.00 H new ATOM 0 H41 DC B 25 3.802 9.004 -2.056 1.00 0.00 H new ATOM 0 H42 DC B 25 5.372 9.623 -2.578 1.00 0.00 H new ATOM 0 H5 DC B 25 3.553 6.832 -1.023 1.00 0.00 H new ATOM 0 H6 DC B 25 4.753 4.840 -0.313 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.406 -5.000 -3.543 1.00 0.00 ZN