USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 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+ 153:sc= 0 (180deg=-0.0191) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ -114:sc= -0.0294 (180deg=-1.24!) USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -0.67 (180deg=-0.952) USER MOD Single : A 11 HIS : no HD1:sc= -2.66! K(o=-2.7!,f=-3.6) 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+ 161:sc= -0.0222 (180deg=-0.206) USER MOD Single : A 17 THR OG1 : rot 129:sc= 1.74 USER MOD Single : B 20 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot -156:sc= 0.857 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.627 -11.099 4.828 1.00 0.00 N ATOM 2 CA LYS A 1 -5.783 -11.799 5.817 1.00 0.00 C ATOM 3 C LYS A 1 -4.311 -11.713 5.395 1.00 0.00 C ATOM 4 O LYS A 1 -3.627 -12.727 5.304 1.00 0.00 O ATOM 5 CB LYS A 1 -6.279 -13.256 6.037 1.00 0.00 C ATOM 6 CG LYS A 1 -7.530 -13.323 6.937 1.00 0.00 C ATOM 7 CD LYS A 1 -8.352 -14.631 6.877 1.00 0.00 C ATOM 8 CE LYS A 1 -7.600 -15.916 7.277 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.534 -17.036 7.585 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.581 -11.513 4.830 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.687 -10.090 5.075 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.208 -11.200 3.881 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.866 -11.308 6.786 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.505 -13.709 5.072 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.480 -13.845 6.487 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.217 -13.163 7.969 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.187 -12.495 6.671 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.219 -14.523 7.528 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.729 -14.755 5.862 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -6.933 -16.212 6.468 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.976 -15.715 8.147 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.988 -17.881 7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.154 -16.764 8.374 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.113 -17.246 6.747 1.00 0.00 H new ATOM 25 N GLY A 2 -3.797 -10.508 5.121 1.00 0.00 N ATOM 26 CA GLY A 2 -2.468 -10.265 4.540 1.00 0.00 C ATOM 27 C GLY A 2 -2.191 -8.778 4.260 1.00 0.00 C ATOM 28 O GLY A 2 -2.195 -7.989 5.212 1.00 0.00 O ATOM 0 H GLY A 2 -4.311 -9.646 5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.706 -10.648 5.219 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.377 -10.826 3.610 1.00 0.00 H new ATOM 32 N CYS A 3 -1.959 -8.384 2.988 1.00 0.00 N ATOM 33 CA CYS A 3 -1.760 -6.958 2.629 1.00 0.00 C ATOM 34 C CYS A 3 -3.036 -6.140 2.940 1.00 0.00 C ATOM 35 O CYS A 3 -4.156 -6.665 2.925 1.00 0.00 O ATOM 36 CB CYS A 3 -1.343 -6.780 1.146 1.00 0.00 C ATOM 37 SG CYS A 3 -0.485 -5.196 0.802 1.00 0.00 S ATOM 0 H CYS A 3 -1.905 -9.026 2.197 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.940 -6.580 3.239 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.690 -7.605 0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.232 -6.845 0.518 1.00 0.00 H new ATOM 42 N TRP A 4 -2.856 -4.846 3.195 1.00 0.00 N ATOM 43 CA TRP A 4 -3.950 -3.905 3.454 1.00 0.00 C ATOM 44 C TRP A 4 -4.834 -3.732 2.215 1.00 0.00 C ATOM 45 O TRP A 4 -6.039 -3.977 2.291 1.00 0.00 O ATOM 46 CB TRP A 4 -3.344 -2.576 3.918 1.00 0.00 C ATOM 47 CG TRP A 4 -4.099 -1.322 3.633 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.433 -1.103 3.715 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.518 -0.067 3.199 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.718 0.181 3.291 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.563 0.872 2.981 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.195 0.362 2.967 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -4.303 2.177 2.547 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.926 1.681 2.584 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.971 2.600 2.406 1.00 0.00 C ATOM 0 H TRP A 4 -1.933 -4.413 3.229 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.599 -4.294 4.239 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.193 -2.637 4.996 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.358 -2.482 3.463 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.162 -1.822 4.059 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.659 0.568 3.217 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.379 -0.336 3.086 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -5.117 2.851 2.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.905 1.994 2.424 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.752 3.629 2.161 1.00 0.00 H new ATOM 66 N LYS A 5 -4.237 -3.305 1.098 1.00 0.00 N ATOM 67 CA LYS A 5 -4.945 -2.920 -0.136 1.00 0.00 C ATOM 68 C LYS A 5 -4.741 -3.892 -1.300 1.00 0.00 C ATOM 69 O LYS A 5 -5.570 -3.912 -2.208 1.00 0.00 O ATOM 70 CB LYS A 5 -4.590 -1.460 -0.483 1.00 0.00 C ATOM 71 CG LYS A 5 -3.134 -1.238 -0.915 1.00 0.00 C ATOM 72 CD LYS A 5 -2.891 -1.399 -2.423 1.00 0.00 C ATOM 73 CE LYS A 5 -3.461 -0.236 -3.238 1.00 0.00 C ATOM 74 NZ LYS A 5 -2.804 -0.106 -4.557 1.00 0.00 N ATOM 0 H LYS A 5 -3.224 -3.214 1.021 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.017 -2.984 0.053 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.248 -1.121 -1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.796 -0.834 0.385 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.827 -0.236 -0.614 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.497 -1.941 -0.379 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.820 -1.477 -2.608 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.342 -2.331 -2.763 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.532 -0.384 -3.380 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.338 0.692 -2.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.272 0.787 -4.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.152 -0.903 -4.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.525 -0.110 -5.306 1.00 0.00 H new ATOM 88 N CYS A 6 -3.646 -4.660 -1.290 1.00 0.00 N ATOM 89 CA CYS A 6 -3.241 -5.520 -2.398 1.00 0.00 C ATOM 90 C CYS A 6 -4.030 -6.841 -2.427 1.00 0.00 C ATOM 91 O CYS A 6 -4.661 -7.195 -3.426 1.00 0.00 O ATOM 92 CB CYS A 6 -1.724 -5.744 -2.318 1.00 0.00 C ATOM 93 SG CYS A 6 -0.854 -4.155 -2.178 1.00 0.00 S ATOM 0 H CYS A 6 -3.008 -4.699 -0.495 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.476 -5.026 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.488 -6.372 -1.459 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.381 -6.276 -3.205 1.00 0.00 H new ATOM 98 N GLY A 7 -3.997 -7.532 -1.287 1.00 0.00 N ATOM 99 CA GLY A 7 -4.666 -8.799 -1.013 1.00 0.00 C ATOM 100 C GLY A 7 -3.793 -10.048 -1.120 1.00 0.00 C ATOM 101 O GLY A 7 -4.302 -11.094 -1.512 1.00 0.00 O ATOM 0 H GLY A 7 -3.468 -7.198 -0.481 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.086 -8.757 -0.008 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.503 -8.903 -1.704 1.00 0.00 H new ATOM 105 N LYS A 8 -2.485 -9.940 -0.836 1.00 0.00 N ATOM 106 CA LYS A 8 -1.493 -10.952 -1.251 1.00 0.00 C ATOM 107 C LYS A 8 -0.546 -11.493 -0.179 1.00 0.00 C ATOM 108 O LYS A 8 0.429 -12.152 -0.519 1.00 0.00 O ATOM 109 CB LYS A 8 -0.680 -10.410 -2.434 1.00 0.00 C ATOM 110 CG LYS A 8 -1.510 -9.813 -3.584 1.00 0.00 C ATOM 111 CD LYS A 8 -0.651 -9.479 -4.811 1.00 0.00 C ATOM 112 CE LYS A 8 0.089 -8.132 -4.794 1.00 0.00 C ATOM 113 NZ LYS A 8 0.836 -7.868 -3.543 1.00 0.00 N ATOM 0 H LYS A 8 -2.086 -9.158 -0.317 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.097 -11.819 -1.518 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.002 -9.644 -2.064 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.066 -11.218 -2.832 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.290 -10.519 -3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.010 -8.909 -3.237 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.088 -10.271 -4.934 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.293 -9.503 -5.692 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.784 -8.101 -5.633 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.634 -7.331 -4.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.453 -7.041 -3.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.165 -7.680 -2.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.416 -8.698 -3.303 1.00 0.00 H new ATOM 127 N GLU A 9 -0.792 -11.215 1.101 1.00 0.00 N ATOM 128 CA GLU A 9 0.054 -11.715 2.211 1.00 0.00 C ATOM 129 C GLU A 9 1.568 -11.402 2.080 1.00 0.00 C ATOM 130 O GLU A 9 2.417 -12.178 2.535 1.00 0.00 O ATOM 131 CB GLU A 9 -0.200 -13.219 2.440 1.00 0.00 C ATOM 132 CG GLU A 9 -1.674 -13.598 2.616 1.00 0.00 C ATOM 133 CD GLU A 9 -1.845 -15.114 2.730 1.00 0.00 C ATOM 134 OE1 GLU A 9 -1.521 -15.693 3.786 1.00 0.00 O ATOM 135 OE2 GLU A 9 -2.298 -15.728 1.718 1.00 0.00 O ATOM 0 H GLU A 9 -1.577 -10.641 1.408 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.256 -11.154 3.092 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.206 -13.775 1.595 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.351 -13.536 3.325 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.072 -13.116 3.509 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.251 -13.227 1.769 1.00 0.00 H new ATOM 142 N GLY A 10 1.930 -10.297 1.419 1.00 0.00 N ATOM 143 CA GLY A 10 3.320 -9.968 1.078 1.00 0.00 C ATOM 144 C GLY A 10 4.046 -9.155 2.150 1.00 0.00 C ATOM 145 O GLY A 10 5.236 -9.342 2.404 1.00 0.00 O ATOM 0 H GLY A 10 1.259 -9.597 1.102 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.869 -10.893 0.903 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.332 -9.409 0.142 1.00 0.00 H new ATOM 149 N HIS A 11 3.298 -8.255 2.787 1.00 0.00 N ATOM 150 CA HIS A 11 3.739 -7.400 3.883 1.00 0.00 C ATOM 151 C HIS A 11 2.522 -6.757 4.568 1.00 0.00 C ATOM 152 O HIS A 11 1.376 -7.152 4.347 1.00 0.00 O ATOM 153 CB HIS A 11 4.697 -6.318 3.341 1.00 0.00 C ATOM 154 CG HIS A 11 4.206 -5.619 2.102 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.913 -5.473 0.930 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.020 -4.953 1.944 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.159 -4.761 0.084 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.964 -4.499 0.634 1.00 0.00 N ATOM 0 H HIS A 11 2.321 -8.096 2.539 1.00 0.00 H new ATOM 0 HA HIS A 11 4.271 -7.999 4.622 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.865 -5.575 4.121 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.661 -6.778 3.126 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.265 -4.807 2.702 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.468 -4.443 -0.901 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.168 -4.053 0.178 1.00 0.00 H new ATOM 166 N GLN A 12 2.779 -5.738 5.375 1.00 0.00 N ATOM 167 CA GLN A 12 1.804 -4.878 6.022 1.00 0.00 C ATOM 168 C GLN A 12 1.955 -3.434 5.553 1.00 0.00 C ATOM 169 O GLN A 12 2.849 -3.099 4.784 1.00 0.00 O ATOM 170 CB GLN A 12 1.992 -5.052 7.532 1.00 0.00 C ATOM 171 CG GLN A 12 0.685 -5.409 8.248 1.00 0.00 C ATOM 172 CD GLN A 12 0.953 -5.885 9.668 1.00 0.00 C ATOM 173 OE1 GLN A 12 1.483 -6.966 9.887 1.00 0.00 O ATOM 174 NE2 GLN A 12 0.620 -5.104 10.669 1.00 0.00 N ATOM 0 H GLN A 12 3.736 -5.475 5.609 1.00 0.00 H new ATOM 0 HA GLN A 12 0.783 -5.153 5.756 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.729 -5.834 7.716 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.394 -4.131 7.954 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.029 -4.539 8.270 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.163 -6.188 7.692 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.178 -4.203 10.488 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.803 -5.398 11.628 1.00 0.00 H new ATOM 183 N MET A 13 1.068 -2.560 6.021 1.00 0.00 N ATOM 184 CA MET A 13 0.963 -1.159 5.601 1.00 0.00 C ATOM 185 C MET A 13 2.293 -0.412 5.620 1.00 0.00 C ATOM 186 O MET A 13 2.549 0.350 4.690 1.00 0.00 O ATOM 187 CB MET A 13 -0.035 -0.467 6.515 1.00 0.00 C ATOM 188 CG MET A 13 -1.446 -0.984 6.300 1.00 0.00 C ATOM 189 SD MET A 13 -2.608 -0.631 7.633 1.00 0.00 S ATOM 190 CE MET A 13 -2.871 -2.330 8.225 1.00 0.00 C ATOM 0 H MET A 13 0.377 -2.813 6.728 1.00 0.00 H new ATOM 0 HA MET A 13 0.632 -1.147 4.563 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.255 -0.622 7.554 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.010 0.608 6.334 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.836 -0.554 5.377 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.402 -2.063 6.155 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.571 -2.320 9.061 1.00 0.00 H new ATOM 0 HE2 MET A 13 -3.279 -2.938 7.417 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.921 -2.752 8.552 1.00 0.00 H new ATOM 200 N LYS A 14 3.132 -0.672 6.626 1.00 0.00 N ATOM 201 CA LYS A 14 4.468 -0.084 6.811 1.00 0.00 C ATOM 202 C LYS A 14 5.464 -0.417 5.697 1.00 0.00 C ATOM 203 O LYS A 14 6.478 0.269 5.563 1.00 0.00 O ATOM 204 CB LYS A 14 5.010 -0.524 8.177 1.00 0.00 C ATOM 205 CG LYS A 14 4.365 0.317 9.291 1.00 0.00 C ATOM 206 CD LYS A 14 4.457 -0.333 10.675 1.00 0.00 C ATOM 207 CE LYS A 14 3.097 -0.520 11.371 1.00 0.00 C ATOM 208 NZ LYS A 14 2.152 -1.336 10.576 1.00 0.00 N ATOM 0 H LYS A 14 2.891 -1.327 7.369 1.00 0.00 H new ATOM 0 HA LYS A 14 4.353 0.999 6.767 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.799 -1.581 8.339 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.094 -0.408 8.203 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.847 1.294 9.324 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.316 0.487 9.047 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.940 -1.305 10.577 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.098 0.279 11.310 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.252 -0.994 12.340 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.654 0.458 11.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.400 -1.699 11.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.731 -0.749 9.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.660 -2.134 10.145 1.00 0.00 H new ATOM 222 N ASP A 15 5.161 -1.450 4.917 1.00 0.00 N ATOM 223 CA ASP A 15 5.890 -1.843 3.706 1.00 0.00 C ATOM 224 C ASP A 15 5.081 -1.649 2.400 1.00 0.00 C ATOM 225 O ASP A 15 5.684 -1.524 1.332 1.00 0.00 O ATOM 226 CB ASP A 15 6.323 -3.301 3.869 1.00 0.00 C ATOM 227 CG ASP A 15 7.823 -3.499 4.065 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.488 -2.713 4.780 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.335 -4.512 3.532 1.00 0.00 O ATOM 0 H ASP A 15 4.370 -2.063 5.115 1.00 0.00 H new ATOM 0 HA ASP A 15 6.754 -1.186 3.602 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.798 -3.729 4.723 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.008 -3.861 2.988 1.00 0.00 H new ATOM 234 N CYS A 16 3.744 -1.607 2.487 1.00 0.00 N ATOM 235 CA CYS A 16 2.821 -1.418 1.370 1.00 0.00 C ATOM 236 C CYS A 16 2.774 0.059 0.959 1.00 0.00 C ATOM 237 O CYS A 16 3.231 0.400 -0.124 1.00 0.00 O ATOM 238 CB CYS A 16 1.445 -1.991 1.763 1.00 0.00 C ATOM 239 SG CYS A 16 0.273 -2.179 0.389 1.00 0.00 S ATOM 0 H CYS A 16 3.260 -1.709 3.379 1.00 0.00 H new ATOM 0 HA CYS A 16 3.163 -1.960 0.488 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.593 -2.964 2.230 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.999 -1.341 2.515 1.00 0.00 H new ATOM 244 N THR A 17 2.211 0.900 1.834 1.00 0.00 N ATOM 245 CA THR A 17 1.910 2.328 1.615 1.00 0.00 C ATOM 246 C THR A 17 1.368 2.630 0.206 1.00 0.00 C ATOM 247 O THR A 17 1.721 3.597 -0.453 1.00 0.00 O ATOM 248 CB THR A 17 3.022 3.260 2.127 1.00 0.00 C ATOM 249 OG1 THR A 17 2.624 4.592 1.961 1.00 0.00 O ATOM 250 CG2 THR A 17 4.376 3.034 1.472 1.00 0.00 C ATOM 0 H THR A 17 1.936 0.590 2.766 1.00 0.00 H new ATOM 0 HA THR A 17 1.062 2.573 2.255 1.00 0.00 H new ATOM 0 HB THR A 17 3.162 3.024 3.182 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.744 5.077 2.804 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.103 3.731 1.889 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.705 2.012 1.659 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.292 3.197 0.398 1.00 0.00 H new ATOM 258 N GLU A 18 0.469 1.780 -0.295 1.00 0.00 N ATOM 259 CA GLU A 18 -0.047 1.888 -1.679 1.00 0.00 C ATOM 260 C GLU A 18 -1.442 2.541 -1.839 1.00 0.00 C ATOM 261 O GLU A 18 -2.027 2.487 -2.928 1.00 0.00 O ATOM 262 CB GLU A 18 0.076 0.512 -2.338 1.00 0.00 C ATOM 263 CG GLU A 18 1.518 0.201 -2.752 1.00 0.00 C ATOM 264 CD GLU A 18 1.660 0.242 -4.271 1.00 0.00 C ATOM 265 OE1 GLU A 18 1.909 1.330 -4.845 1.00 0.00 O ATOM 266 OE2 GLU A 18 1.478 -0.812 -4.914 1.00 0.00 O ATOM 0 H GLU A 18 0.076 1.002 0.234 1.00 0.00 H new ATOM 0 HA GLU A 18 0.574 2.612 -2.206 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.276 -0.254 -1.647 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.570 0.471 -3.215 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.196 0.923 -2.298 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.805 -0.783 -2.381 1.00 0.00 H new ATOM 273 N ARG A 19 -1.923 3.238 -0.798 1.00 0.00 N ATOM 274 CA ARG A 19 -3.225 3.940 -0.694 1.00 0.00 C ATOM 275 C ARG A 19 -4.479 3.055 -0.788 1.00 0.00 C ATOM 276 O ARG A 19 -5.584 3.598 -0.570 1.00 0.00 O ATOM 277 CB ARG A 19 -3.278 5.096 -1.722 1.00 0.00 C ATOM 278 CG ARG A 19 -4.311 6.199 -1.411 1.00 0.00 C ATOM 279 CD ARG A 19 -5.344 6.423 -2.524 1.00 0.00 C ATOM 280 NE ARG A 19 -6.118 5.213 -2.846 1.00 0.00 N ATOM 281 CZ ARG A 19 -6.928 5.080 -3.880 1.00 0.00 C ATOM 282 NH1 ARG A 19 -7.270 6.089 -4.627 1.00 0.00 N ATOM 283 NH2 ARG A 19 -7.437 3.922 -4.183 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.408 1.867 -1.153 1.00 0.00 O ATOM 0 H ARG A 19 -1.378 3.337 0.058 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.261 4.327 0.324 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.290 5.552 -1.785 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.499 4.679 -2.704 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.835 5.942 -0.490 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.783 7.135 -1.227 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.029 7.215 -2.222 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.832 6.769 -3.422 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.021 4.413 -2.220 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.910 7.021 -4.422 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.898 5.948 -5.418 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.212 3.103 -3.619 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.061 3.833 -4.985 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 9.965 1.143 0.824 1.00 0.00 O ATOM 300 C5' DT B 20 10.400 2.157 1.721 1.00 0.00 C ATOM 301 C4' DT B 20 10.506 3.561 1.105 1.00 0.00 C ATOM 302 O4' DT B 20 11.343 3.565 -0.052 1.00 0.00 O ATOM 303 C3' DT B 20 9.165 4.190 0.691 1.00 0.00 C ATOM 304 O3' DT B 20 9.063 5.508 1.219 1.00 0.00 O ATOM 305 C2' DT B 20 9.295 4.280 -0.824 1.00 0.00 C ATOM 306 C1' DT B 20 10.796 4.529 -0.944 1.00 0.00 C ATOM 307 N1 DT B 20 11.297 4.414 -2.343 1.00 0.00 N ATOM 308 C2 DT B 20 11.391 5.589 -3.104 1.00 0.00 C ATOM 309 O2 DT B 20 10.999 6.695 -2.721 1.00 0.00 O ATOM 310 N3 DT B 20 11.911 5.468 -4.375 1.00 0.00 N ATOM 311 C4 DT B 20 12.310 4.289 -4.971 1.00 0.00 C ATOM 312 O4 DT B 20 12.745 4.328 -6.122 1.00 0.00 O ATOM 313 C5 DT B 20 12.124 3.095 -4.149 1.00 0.00 C ATOM 314 C7 DT B 20 12.472 1.730 -4.705 1.00 0.00 C ATOM 315 C6 DT B 20 11.628 3.189 -2.886 1.00 0.00 C ATOM 0 H5' DT B 20 11.375 1.876 2.120 1.00 0.00 H new ATOM 0 H5'' DT B 20 9.710 2.197 2.564 1.00 0.00 H new ATOM 0 H4' DT B 20 10.928 4.158 1.913 1.00 0.00 H new ATOM 0 H3' DT B 20 8.299 3.627 1.038 1.00 0.00 H new ATOM 0 H2' DT B 20 8.983 3.364 -1.325 1.00 0.00 H new ATOM 0 H2'' DT B 20 8.702 5.092 -1.246 1.00 0.00 H new ATOM 0 HO5' DT B 20 9.927 0.284 1.295 1.00 0.00 H new ATOM 0 H1' DT B 20 11.088 5.547 -0.686 1.00 0.00 H new ATOM 0 H3 DT B 20 12.009 6.323 -4.922 1.00 0.00 H new ATOM 0 H71 DT B 20 12.785 1.075 -3.892 1.00 0.00 H new ATOM 0 H72 DT B 20 11.598 1.304 -5.198 1.00 0.00 H new ATOM 0 H73 DT B 20 13.284 1.827 -5.426 1.00 0.00 H new ATOM 0 H6 DT B 20 11.491 2.292 -2.300 1.00 0.00 H new ATOM 329 P DA B 21 7.666 6.084 1.745 1.00 0.00 P ATOM 330 OP1 DA B 21 7.945 7.421 2.330 1.00 0.00 O ATOM 331 OP2 DA B 21 7.066 5.059 2.621 1.00 0.00 O ATOM 332 O5' DA B 21 6.824 6.279 0.401 1.00 0.00 O ATOM 333 C5' DA B 21 7.034 7.407 -0.437 1.00 0.00 C ATOM 334 C4' DA B 21 6.025 7.538 -1.580 1.00 0.00 C ATOM 335 O4' DA B 21 6.434 6.775 -2.712 1.00 0.00 O ATOM 336 C3' DA B 21 4.570 7.190 -1.217 1.00 0.00 C ATOM 337 O3' DA B 21 3.752 8.333 -0.998 1.00 0.00 O ATOM 338 C2' DA B 21 4.105 6.528 -2.506 1.00 0.00 C ATOM 339 C1' DA B 21 5.367 5.958 -3.160 1.00 0.00 C ATOM 340 N9 DA B 21 5.629 4.542 -2.804 1.00 0.00 N ATOM 341 C8 DA B 21 4.822 3.684 -2.092 1.00 0.00 C ATOM 342 N7 DA B 21 5.272 2.459 -2.015 1.00 0.00 N ATOM 343 C5 DA B 21 6.485 2.524 -2.714 1.00 0.00 C ATOM 344 C6 DA B 21 7.502 1.588 -3.013 1.00 0.00 C ATOM 345 N6 DA B 21 7.523 0.346 -2.580 1.00 0.00 N ATOM 346 N1 DA B 21 8.521 1.902 -3.816 1.00 0.00 N ATOM 347 C2 DA B 21 8.568 3.138 -4.286 1.00 0.00 C ATOM 348 N3 DA B 21 7.720 4.142 -4.067 1.00 0.00 N ATOM 349 C4 DA B 21 6.686 3.769 -3.247 1.00 0.00 C ATOM 0 H5' DA B 21 8.038 7.350 -0.858 1.00 0.00 H new ATOM 0 H5'' DA B 21 6.995 8.310 0.172 1.00 0.00 H new ATOM 0 H4' DA B 21 6.023 8.602 -1.817 1.00 0.00 H new ATOM 0 H3' DA B 21 4.506 6.603 -0.301 1.00 0.00 H new ATOM 0 H2' DA B 21 3.380 5.740 -2.302 1.00 0.00 H new ATOM 0 H2'' DA B 21 3.616 7.249 -3.162 1.00 0.00 H new ATOM 0 H1' DA B 21 5.250 5.964 -4.244 1.00 0.00 H new ATOM 0 H8 DA B 21 3.895 3.997 -1.635 1.00 0.00 H new ATOM 0 H61 DA B 21 8.293 -0.271 -2.839 1.00 0.00 H new ATOM 0 H62 DA B 21 6.770 0.000 -1.985 1.00 0.00 H new ATOM 0 H2 DA B 21 9.404 3.363 -4.932 1.00 0.00 H new ATOM 361 P DC B 22 3.748 9.151 0.378 1.00 0.00 P ATOM 362 OP1 DC B 22 3.911 10.569 -0.005 1.00 0.00 O ATOM 363 OP2 DC B 22 4.734 8.592 1.317 1.00 0.00 O ATOM 364 O5' DC B 22 2.290 8.954 1.002 1.00 0.00 O ATOM 365 C5' DC B 22 1.174 9.655 0.481 1.00 0.00 C ATOM 366 C4' DC B 22 -0.108 9.533 1.328 1.00 0.00 C ATOM 367 O4' DC B 22 -1.201 9.155 0.507 1.00 0.00 O ATOM 368 C3' DC B 22 -0.153 8.476 2.428 1.00 0.00 C ATOM 369 O3' DC B 22 -1.104 8.890 3.411 1.00 0.00 O ATOM 370 C2' DC B 22 -0.579 7.217 1.664 1.00 0.00 C ATOM 371 C1' DC B 22 -1.216 7.742 0.353 1.00 0.00 C ATOM 372 N1 DC B 22 -0.599 7.337 -0.965 1.00 0.00 N ATOM 373 C2 DC B 22 -0.984 8.020 -2.144 1.00 0.00 C ATOM 374 O2 DC B 22 -1.843 8.900 -2.143 1.00 0.00 O ATOM 375 N3 DC B 22 -0.436 7.707 -3.351 1.00 0.00 N ATOM 376 C4 DC B 22 0.367 6.668 -3.416 1.00 0.00 C ATOM 377 N4 DC B 22 0.894 6.411 -4.577 1.00 0.00 N ATOM 378 C5 DC B 22 0.655 5.843 -2.315 1.00 0.00 C ATOM 379 C6 DC B 22 0.192 6.215 -1.097 1.00 0.00 C ATOM 0 H5' DC B 22 0.967 9.288 -0.524 1.00 0.00 H new ATOM 0 H5'' DC B 22 1.434 10.709 0.388 1.00 0.00 H new ATOM 0 H4' DC B 22 -0.144 10.522 1.786 1.00 0.00 H new ATOM 0 H3' DC B 22 0.779 8.312 2.970 1.00 0.00 H new ATOM 0 H2' DC B 22 0.275 6.572 1.457 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.291 6.627 2.241 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.200 7.283 0.256 1.00 0.00 H new ATOM 0 H41 DC B 22 1.525 5.617 -4.686 1.00 0.00 H new ATOM 0 H42 DC B 22 0.676 7.004 -5.378 1.00 0.00 H new ATOM 0 H5 DC B 22 1.230 4.937 -2.437 1.00 0.00 H new ATOM 0 H6 DC B 22 0.444 5.630 -0.225 1.00 0.00 H new ATOM 391 P DG B 23 -0.765 8.835 4.982 1.00 0.00 P ATOM 392 OP1 DG B 23 -1.781 9.562 5.772 1.00 0.00 O ATOM 393 OP2 DG B 23 0.646 9.234 5.156 1.00 0.00 O ATOM 394 O5' DG B 23 -0.896 7.299 5.376 1.00 0.00 O ATOM 395 C5' DG B 23 -2.075 6.569 5.076 1.00 0.00 C ATOM 396 C4' DG B 23 -1.837 5.055 5.044 1.00 0.00 C ATOM 397 O4' DG B 23 -0.608 4.799 4.379 1.00 0.00 O ATOM 398 C3' DG B 23 -1.759 4.340 6.393 1.00 0.00 C ATOM 399 O3' DG B 23 -2.993 3.864 6.914 1.00 0.00 O ATOM 400 C2' DG B 23 -0.910 3.124 6.031 1.00 0.00 C ATOM 401 C1' DG B 23 -0.018 3.614 4.873 1.00 0.00 C ATOM 402 N9 DG B 23 1.402 3.759 5.349 1.00 0.00 N ATOM 403 C8 DG B 23 2.086 2.847 6.111 1.00 0.00 C ATOM 404 N7 DG B 23 3.302 3.194 6.429 1.00 0.00 N ATOM 405 C5 DG B 23 3.483 4.419 5.798 1.00 0.00 C ATOM 406 C6 DG B 23 4.630 5.283 5.736 1.00 0.00 C ATOM 407 O6 DG B 23 5.730 5.144 6.272 1.00 0.00 O ATOM 408 N1 DG B 23 4.430 6.406 4.969 1.00 0.00 N ATOM 409 C2 DG B 23 3.269 6.687 4.351 1.00 0.00 C ATOM 410 N2 DG B 23 3.245 7.728 3.580 1.00 0.00 N ATOM 411 N3 DG B 23 2.182 5.920 4.402 1.00 0.00 N ATOM 412 C4 DG B 23 2.331 4.777 5.137 1.00 0.00 C ATOM 0 H5' DG B 23 -2.463 6.893 4.110 1.00 0.00 H new ATOM 0 H5'' DG B 23 -2.839 6.798 5.819 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.719 4.661 4.539 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.388 5.018 7.162 1.00 0.00 H new ATOM 0 H2' DG B 23 -0.313 2.789 6.879 1.00 0.00 H new ATOM 0 H2'' DG B 23 -1.531 2.282 5.726 1.00 0.00 H new ATOM 0 H1' DG B 23 0.042 2.904 4.048 1.00 0.00 H new ATOM 0 H8 DG B 23 1.650 1.910 6.425 1.00 0.00 H new ATOM 0 H1 DG B 23 5.204 7.062 4.863 1.00 0.00 H new ATOM 0 H21 DG B 23 2.387 7.980 3.090 1.00 0.00 H new ATOM 0 H22 DG B 23 4.085 8.295 3.463 1.00 0.00 H new ATOM 424 P DC B 24 -4.112 4.828 7.519 1.00 0.00 P ATOM 425 OP1 DC B 24 -3.473 6.029 8.097 1.00 0.00 O ATOM 426 OP2 DC B 24 -5.017 4.017 8.367 1.00 0.00 O ATOM 427 O5' DC B 24 -4.951 5.331 6.265 1.00 0.00 O ATOM 428 C5' DC B 24 -5.688 4.437 5.445 1.00 0.00 C ATOM 429 C4' DC B 24 -5.687 4.936 3.995 1.00 0.00 C ATOM 430 O4' DC B 24 -6.764 4.365 3.254 1.00 0.00 O ATOM 431 C3' DC B 24 -5.908 6.426 3.758 1.00 0.00 C ATOM 432 O3' DC B 24 -4.820 7.299 3.992 1.00 0.00 O ATOM 433 C2' DC B 24 -6.112 6.400 2.255 1.00 0.00 C ATOM 434 C1' DC B 24 -6.903 5.111 2.050 1.00 0.00 C ATOM 435 N1 DC B 24 -8.295 5.453 1.638 1.00 0.00 N ATOM 436 C2 DC B 24 -9.337 5.630 2.562 1.00 0.00 C ATOM 437 O2 DC B 24 -9.184 5.571 3.784 1.00 0.00 O ATOM 438 N3 DC B 24 -10.584 5.951 2.146 1.00 0.00 N ATOM 439 C4 DC B 24 -10.784 6.158 0.859 1.00 0.00 C ATOM 440 N4 DC B 24 -11.999 6.473 0.520 1.00 0.00 N ATOM 441 C5 DC B 24 -9.752 6.109 -0.109 1.00 0.00 C ATOM 442 C6 DC B 24 -8.519 5.752 0.318 1.00 0.00 C ATOM 0 H5' DC B 24 -6.712 4.356 5.810 1.00 0.00 H new ATOM 0 H5'' DC B 24 -5.251 3.440 5.496 1.00 0.00 H new ATOM 0 H4' DC B 24 -4.679 4.654 3.692 1.00 0.00 H new ATOM 0 H3' DC B 24 -6.684 6.801 4.425 1.00 0.00 H new ATOM 0 H2' DC B 24 -6.662 7.273 1.905 1.00 0.00 H new ATOM 0 H2'' DC B 24 -5.164 6.384 1.717 1.00 0.00 H new ATOM 0 H1' DC B 24 -6.538 4.479 1.240 1.00 0.00 H new ATOM 0 H41 DC B 24 -12.226 6.647 -0.459 1.00 0.00 H new ATOM 0 H42 DC B 24 -12.725 6.546 1.233 1.00 0.00 H new ATOM 0 H5 DC B 24 -9.941 6.347 -1.145 1.00 0.00 H new ATOM 0 H6 DC B 24 -7.703 5.702 -0.387 1.00 0.00 H new ATOM 454 P DC B 25 -5.059 8.719 4.677 1.00 0.00 P ATOM 455 OP1 DC B 25 -4.147 9.709 4.083 1.00 0.00 O ATOM 456 OP2 DC B 25 -5.076 8.503 6.144 1.00 0.00 O ATOM 457 O5' DC B 25 -6.514 9.086 4.148 1.00 0.00 O ATOM 458 C5' DC B 25 -7.400 9.963 4.816 1.00 0.00 C ATOM 459 C4' DC B 25 -8.629 10.214 3.930 1.00 0.00 C ATOM 460 O4' DC B 25 -8.309 11.114 2.873 1.00 0.00 O ATOM 461 C3' DC B 25 -9.208 8.944 3.291 1.00 0.00 C ATOM 462 O3' DC B 25 -10.236 8.336 4.067 1.00 0.00 O ATOM 463 C2' DC B 25 -9.768 9.468 1.980 1.00 0.00 C ATOM 464 C1' DC B 25 -8.951 10.721 1.666 1.00 0.00 C ATOM 465 N1 DC B 25 -7.955 10.444 0.586 1.00 0.00 N ATOM 466 C2 DC B 25 -8.367 10.503 -0.754 1.00 0.00 C ATOM 467 O2 DC B 25 -9.538 10.734 -1.059 1.00 0.00 O ATOM 468 N3 DC B 25 -7.494 10.254 -1.758 1.00 0.00 N ATOM 469 C4 DC B 25 -6.248 9.964 -1.452 1.00 0.00 C ATOM 470 N4 DC B 25 -5.465 9.707 -2.458 1.00 0.00 N ATOM 471 C5 DC B 25 -5.781 9.823 -0.118 1.00 0.00 C ATOM 472 C6 DC B 25 -6.672 10.062 0.879 1.00 0.00 C ATOM 0 H5' DC B 25 -6.899 10.905 5.038 1.00 0.00 H new ATOM 0 H5'' DC B 25 -7.706 9.532 5.769 1.00 0.00 H new ATOM 0 H4' DC B 25 -9.379 10.630 4.603 1.00 0.00 H new ATOM 0 H3' DC B 25 -8.458 8.160 3.188 1.00 0.00 H new ATOM 0 H2' DC B 25 -9.672 8.727 1.187 1.00 0.00 H new ATOM 0 H2'' DC B 25 -10.829 9.702 2.071 1.00 0.00 H new ATOM 0 HO3' DC B 25 -10.301 7.386 3.837 1.00 0.00 H new ATOM 0 H1' DC B 25 -9.593 11.523 1.301 1.00 0.00 H new ATOM 0 H41 DC B 25 -4.485 9.474 -2.295 1.00 0.00 H new ATOM 0 H42 DC B 25 -5.831 9.738 -3.410 1.00 0.00 H new ATOM 0 H5 DC B 25 -4.761 9.538 0.094 1.00 0.00 H new ATOM 0 H6 DC B 25 -6.367 9.950 1.909 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.347 -3.926 -0.556 1.00 0.00 ZN