USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.438) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.615 (180deg=-0.923) USER MOD Single : A 11 HIS : no HE2:sc= -3.44! K(o=-3.4!,f=-4.2) USER MOD Single : A 12 GLN : amide:sc= -0.151 X(o=-0.15,f=-0.15) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.038) USER MOD Single : A 17 THR OG1 : rot -28:sc= 0.351 USER MOD Single : B 20 DT C7 :methyl -30:sc= -0.244 (180deg=-1.23) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot -162:sc= 0.205 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.911 -10.251 4.999 1.00 0.00 N ATOM 2 CA LYS A 1 -6.105 -11.486 4.971 1.00 0.00 C ATOM 3 C LYS A 1 -4.874 -11.244 4.098 1.00 0.00 C ATOM 4 O LYS A 1 -4.890 -11.509 2.893 1.00 0.00 O ATOM 5 CB LYS A 1 -6.949 -12.710 4.547 1.00 0.00 C ATOM 6 CG LYS A 1 -6.215 -14.024 4.861 1.00 0.00 C ATOM 7 CD LYS A 1 -6.887 -15.291 4.307 1.00 0.00 C ATOM 8 CE LYS A 1 -8.135 -15.798 5.051 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.378 -15.066 4.720 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.754 -10.400 5.590 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.343 -9.475 5.395 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.205 -10.006 4.032 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.757 -11.733 5.974 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.907 -12.692 5.066 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.163 -12.656 3.480 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -5.203 -13.962 4.460 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.124 -14.122 5.943 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.163 -15.103 3.270 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.148 -16.092 4.300 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.277 -16.854 4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -7.959 -15.726 6.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -10.200 -15.674 4.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.440 -14.207 5.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.368 -14.803 3.714 1.00 0.00 H new ATOM 25 N GLY A 2 -3.817 -10.691 4.689 1.00 0.00 N ATOM 26 CA GLY A 2 -2.570 -10.326 4.016 1.00 0.00 C ATOM 27 C GLY A 2 -2.333 -8.817 3.973 1.00 0.00 C ATOM 28 O GLY A 2 -2.572 -8.138 4.972 1.00 0.00 O ATOM 0 H GLY A 2 -3.804 -10.477 5.686 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.735 -10.805 4.527 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.586 -10.715 2.998 1.00 0.00 H new ATOM 32 N CYS A 3 -1.865 -8.310 2.822 1.00 0.00 N ATOM 33 CA CYS A 3 -1.685 -6.878 2.573 1.00 0.00 C ATOM 34 C CYS A 3 -2.993 -6.117 2.832 1.00 0.00 C ATOM 35 O CYS A 3 -4.073 -6.592 2.474 1.00 0.00 O ATOM 36 CB CYS A 3 -1.237 -6.664 1.118 1.00 0.00 C ATOM 37 SG CYS A 3 -0.048 -5.299 0.903 1.00 0.00 S ATOM 0 H CYS A 3 -1.598 -8.894 2.030 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.922 -6.495 3.251 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.788 -7.585 0.747 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.115 -6.468 0.503 1.00 0.00 H new ATOM 42 N TRP A 4 -2.870 -4.919 3.390 1.00 0.00 N ATOM 43 CA TRP A 4 -3.970 -4.006 3.708 1.00 0.00 C ATOM 44 C TRP A 4 -4.868 -3.692 2.503 1.00 0.00 C ATOM 45 O TRP A 4 -6.092 -3.794 2.603 1.00 0.00 O ATOM 46 CB TRP A 4 -3.317 -2.730 4.239 1.00 0.00 C ATOM 47 CG TRP A 4 -4.006 -1.437 4.018 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.290 -1.113 4.290 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.391 -0.251 3.464 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.510 0.203 3.923 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.350 0.794 3.472 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.094 0.042 2.997 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -4.014 2.087 3.078 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.779 1.326 2.537 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.732 2.356 2.574 1.00 0.00 C ATOM 0 H TRP A 4 -1.960 -4.536 3.646 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.632 -4.470 4.439 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.178 -2.852 5.313 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.324 -2.656 3.795 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.025 -1.774 4.724 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.413 0.674 3.979 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.338 -0.729 2.994 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.740 2.882 3.160 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.791 1.527 2.149 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.481 3.345 2.219 1.00 0.00 H new ATOM 66 N LYS A 5 -4.259 -3.295 1.377 1.00 0.00 N ATOM 67 CA LYS A 5 -4.967 -2.897 0.149 1.00 0.00 C ATOM 68 C LYS A 5 -4.815 -3.892 -1.002 1.00 0.00 C ATOM 69 O LYS A 5 -5.647 -3.873 -1.910 1.00 0.00 O ATOM 70 CB LYS A 5 -4.569 -1.456 -0.240 1.00 0.00 C ATOM 71 CG LYS A 5 -3.193 -1.277 -0.906 1.00 0.00 C ATOM 72 CD LYS A 5 -3.160 -1.492 -2.437 1.00 0.00 C ATOM 73 CE LYS A 5 -3.632 -0.272 -3.233 1.00 0.00 C ATOM 74 NZ LYS A 5 -4.712 -0.595 -4.194 1.00 0.00 N ATOM 0 H LYS A 5 -3.244 -3.240 1.291 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.035 -2.912 0.366 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.328 -1.064 -0.916 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.595 -0.841 0.659 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.833 -0.271 -0.690 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.492 -1.972 -0.444 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.143 -1.743 -2.739 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.788 -2.347 -2.690 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -3.985 0.493 -2.541 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.786 0.153 -3.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.992 0.267 -4.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.371 -1.304 -4.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.532 -0.975 -3.680 1.00 0.00 H new ATOM 88 N CYS A 6 -3.768 -4.719 -0.987 1.00 0.00 N ATOM 89 CA CYS A 6 -3.369 -5.553 -2.119 1.00 0.00 C ATOM 90 C CYS A 6 -3.964 -6.968 -2.052 1.00 0.00 C ATOM 91 O CYS A 6 -4.340 -7.526 -3.077 1.00 0.00 O ATOM 92 CB CYS A 6 -1.837 -5.617 -2.191 1.00 0.00 C ATOM 93 SG CYS A 6 -1.082 -4.029 -1.779 1.00 0.00 S ATOM 0 H CYS A 6 -3.164 -4.829 -0.173 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.765 -5.093 -3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.472 -6.382 -1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.532 -5.916 -3.194 1.00 0.00 H new ATOM 98 N GLY A 7 -4.020 -7.557 -0.855 1.00 0.00 N ATOM 99 CA GLY A 7 -4.679 -8.838 -0.593 1.00 0.00 C ATOM 100 C GLY A 7 -3.845 -10.075 -0.910 1.00 0.00 C ATOM 101 O GLY A 7 -4.370 -11.028 -1.492 1.00 0.00 O ATOM 0 H GLY A 7 -3.598 -7.146 -0.022 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.966 -8.872 0.458 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.599 -8.881 -1.176 1.00 0.00 H new ATOM 105 N LYS A 8 -2.534 -10.035 -0.611 1.00 0.00 N ATOM 106 CA LYS A 8 -1.548 -11.005 -1.137 1.00 0.00 C ATOM 107 C LYS A 8 -0.523 -11.548 -0.130 1.00 0.00 C ATOM 108 O LYS A 8 0.436 -12.209 -0.519 1.00 0.00 O ATOM 109 CB LYS A 8 -0.807 -10.383 -2.327 1.00 0.00 C ATOM 110 CG LYS A 8 -1.696 -9.674 -3.363 1.00 0.00 C ATOM 111 CD LYS A 8 -0.953 -9.228 -4.626 1.00 0.00 C ATOM 112 CE LYS A 8 -0.181 -7.901 -4.546 1.00 0.00 C ATOM 113 NZ LYS A 8 0.691 -7.793 -3.356 1.00 0.00 N ATOM 0 H LYS A 8 -2.125 -9.330 0.002 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.142 -11.873 -1.425 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.081 -9.665 -1.946 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.245 -11.168 -2.833 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.507 -10.344 -3.649 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.153 -8.801 -2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.250 -10.014 -4.901 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.678 -9.151 -5.437 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.428 -7.790 -5.443 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.893 -7.076 -4.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.362 -7.009 -3.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.108 -7.613 -2.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.217 -8.681 -3.229 1.00 0.00 H new ATOM 127 N GLU A 9 -0.712 -11.266 1.154 1.00 0.00 N ATOM 128 CA GLU A 9 0.185 -11.679 2.253 1.00 0.00 C ATOM 129 C GLU A 9 1.677 -11.282 2.096 1.00 0.00 C ATOM 130 O GLU A 9 2.560 -11.948 2.641 1.00 0.00 O ATOM 131 CB GLU A 9 0.005 -13.171 2.577 1.00 0.00 C ATOM 132 CG GLU A 9 -1.433 -13.592 2.901 1.00 0.00 C ATOM 133 CD GLU A 9 -1.480 -15.113 3.058 1.00 0.00 C ATOM 134 OE1 GLU A 9 -1.206 -15.621 4.174 1.00 0.00 O ATOM 135 OE2 GLU A 9 -1.727 -15.803 2.039 1.00 0.00 O ATOM 0 H GLU A 9 -1.515 -10.728 1.480 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.136 -11.090 3.112 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.357 -13.757 1.728 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.642 -13.423 3.425 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.770 -13.108 3.817 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.107 -13.274 2.106 1.00 0.00 H new ATOM 142 N GLY A 10 1.996 -10.224 1.342 1.00 0.00 N ATOM 143 CA GLY A 10 3.378 -9.847 1.042 1.00 0.00 C ATOM 144 C GLY A 10 4.040 -9.084 2.185 1.00 0.00 C ATOM 145 O GLY A 10 5.198 -9.348 2.510 1.00 0.00 O ATOM 0 H GLY A 10 1.301 -9.606 0.923 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.957 -10.745 0.826 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.396 -9.233 0.142 1.00 0.00 H new ATOM 149 N HIS A 11 3.293 -8.188 2.837 1.00 0.00 N ATOM 150 CA HIS A 11 3.741 -7.391 3.984 1.00 0.00 C ATOM 151 C HIS A 11 2.565 -6.654 4.668 1.00 0.00 C ATOM 152 O HIS A 11 1.401 -6.946 4.407 1.00 0.00 O ATOM 153 CB HIS A 11 4.804 -6.384 3.502 1.00 0.00 C ATOM 154 CG HIS A 11 4.417 -5.647 2.248 1.00 0.00 C ATOM 155 ND1 HIS A 11 5.168 -5.545 1.099 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.265 -4.948 2.037 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.478 -4.798 0.229 1.00 0.00 C ATOM 158 NE2 HIS A 11 3.295 -4.464 0.736 1.00 0.00 N ATOM 0 H HIS A 11 2.328 -7.991 2.572 1.00 0.00 H new ATOM 0 HA HIS A 11 4.170 -8.061 4.729 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.991 -5.660 4.295 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.740 -6.914 3.327 1.00 0.00 H new ATOM 0 HD1 HIS A 11 6.085 -5.963 0.939 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.471 -4.798 2.754 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.833 -4.507 -0.749 1.00 0.00 H new ATOM 166 N GLN A 12 2.861 -5.681 5.533 1.00 0.00 N ATOM 167 CA GLN A 12 1.907 -4.763 6.162 1.00 0.00 C ATOM 168 C GLN A 12 2.091 -3.325 5.685 1.00 0.00 C ATOM 169 O GLN A 12 2.963 -3.025 4.876 1.00 0.00 O ATOM 170 CB GLN A 12 2.026 -4.919 7.690 1.00 0.00 C ATOM 171 CG GLN A 12 0.695 -4.755 8.433 1.00 0.00 C ATOM 172 CD GLN A 12 -0.279 -5.876 8.110 1.00 0.00 C ATOM 173 OE1 GLN A 12 -1.308 -5.672 7.471 1.00 0.00 O ATOM 174 NE2 GLN A 12 0.004 -7.083 8.541 1.00 0.00 N ATOM 0 H GLN A 12 3.821 -5.503 5.829 1.00 0.00 H new ATOM 0 HA GLN A 12 0.891 -5.020 5.862 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.438 -5.903 7.915 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.735 -4.182 8.067 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.880 -4.733 9.507 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.247 -3.798 8.167 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.860 -7.248 9.071 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -0.632 -7.856 8.346 1.00 0.00 H new ATOM 183 N MET A 13 1.238 -2.422 6.165 1.00 0.00 N ATOM 184 CA MET A 13 1.044 -1.084 5.608 1.00 0.00 C ATOM 185 C MET A 13 2.317 -0.246 5.566 1.00 0.00 C ATOM 186 O MET A 13 2.486 0.523 4.626 1.00 0.00 O ATOM 187 CB MET A 13 -0.064 -0.384 6.387 1.00 0.00 C ATOM 188 CG MET A 13 -1.364 -1.179 6.401 1.00 0.00 C ATOM 189 SD MET A 13 -2.086 -1.554 8.016 1.00 0.00 S ATOM 190 CE MET A 13 -2.825 0.063 8.394 1.00 0.00 C ATOM 0 H MET A 13 0.646 -2.606 6.975 1.00 0.00 H new ATOM 0 HA MET A 13 0.753 -1.197 4.564 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.267 -0.218 7.412 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.247 0.597 5.949 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.103 -0.628 5.820 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.189 -2.121 5.882 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.319 0.019 9.364 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.044 0.823 8.419 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.555 0.318 7.626 1.00 0.00 H new ATOM 200 N LYS A 14 3.208 -0.437 6.541 1.00 0.00 N ATOM 201 CA LYS A 14 4.527 0.202 6.639 1.00 0.00 C ATOM 202 C LYS A 14 5.512 -0.233 5.550 1.00 0.00 C ATOM 203 O LYS A 14 6.454 0.499 5.244 1.00 0.00 O ATOM 204 CB LYS A 14 5.091 -0.135 8.021 1.00 0.00 C ATOM 205 CG LYS A 14 4.477 0.746 9.121 1.00 0.00 C ATOM 206 CD LYS A 14 4.421 -0.006 10.460 1.00 0.00 C ATOM 207 CE LYS A 14 3.235 -0.977 10.570 1.00 0.00 C ATOM 208 NZ LYS A 14 1.932 -0.276 10.674 1.00 0.00 N ATOM 0 H LYS A 14 3.024 -1.069 7.320 1.00 0.00 H new ATOM 0 HA LYS A 14 4.397 1.275 6.496 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.898 -1.184 8.246 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.173 -0.005 8.013 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.066 1.656 9.235 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.472 1.052 8.829 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.349 -0.562 10.594 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.363 0.719 11.272 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.223 -1.631 9.698 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.372 -1.614 11.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.182 -0.966 10.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.976 0.427 11.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.723 0.203 9.775 1.00 0.00 H new ATOM 222 N ASP A 15 5.291 -1.406 4.966 1.00 0.00 N ATOM 223 CA ASP A 15 6.034 -1.925 3.812 1.00 0.00 C ATOM 224 C ASP A 15 5.248 -1.763 2.484 1.00 0.00 C ATOM 225 O ASP A 15 5.861 -1.730 1.419 1.00 0.00 O ATOM 226 CB ASP A 15 6.443 -3.379 4.106 1.00 0.00 C ATOM 227 CG ASP A 15 7.897 -3.571 4.557 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.342 -2.884 5.508 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.592 -4.459 3.998 1.00 0.00 O ATOM 0 H ASP A 15 4.567 -2.047 5.290 1.00 0.00 H new ATOM 0 HA ASP A 15 6.939 -1.335 3.665 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.784 -3.775 4.879 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.276 -3.975 3.209 1.00 0.00 H new ATOM 234 N CYS A 16 3.917 -1.603 2.543 1.00 0.00 N ATOM 235 CA CYS A 16 3.005 -1.422 1.405 1.00 0.00 C ATOM 236 C CYS A 16 2.901 0.047 0.949 1.00 0.00 C ATOM 237 O CYS A 16 3.351 0.411 -0.139 1.00 0.00 O ATOM 238 CB CYS A 16 1.640 -2.028 1.799 1.00 0.00 C ATOM 239 SG CYS A 16 0.396 -2.050 0.480 1.00 0.00 S ATOM 0 H CYS A 16 3.422 -1.596 3.435 1.00 0.00 H new ATOM 0 HA CYS A 16 3.398 -1.942 0.532 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.800 -3.050 2.143 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.241 -1.466 2.644 1.00 0.00 H new ATOM 244 N THR A 17 2.302 0.886 1.801 1.00 0.00 N ATOM 245 CA THR A 17 1.941 2.301 1.574 1.00 0.00 C ATOM 246 C THR A 17 1.099 2.565 0.320 1.00 0.00 C ATOM 247 O THR A 17 1.019 3.705 -0.123 1.00 0.00 O ATOM 248 CB THR A 17 3.147 3.269 1.651 1.00 0.00 C ATOM 249 OG1 THR A 17 3.972 3.260 0.511 1.00 0.00 O ATOM 250 CG2 THR A 17 4.085 2.908 2.784 1.00 0.00 C ATOM 0 H THR A 17 2.035 0.578 2.736 1.00 0.00 H new ATOM 0 HA THR A 17 1.289 2.521 2.419 1.00 0.00 H new ATOM 0 HB THR A 17 2.670 4.241 1.776 1.00 0.00 H new ATOM 0 HG1 THR A 17 3.927 2.380 0.082 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.918 3.611 2.805 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.547 2.955 3.731 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.466 1.898 2.633 1.00 0.00 H new ATOM 258 N GLU A 18 0.438 1.564 -0.279 1.00 0.00 N ATOM 259 CA GLU A 18 -0.040 1.686 -1.669 1.00 0.00 C ATOM 260 C GLU A 18 -1.396 2.424 -1.882 1.00 0.00 C ATOM 261 O GLU A 18 -1.850 2.509 -3.024 1.00 0.00 O ATOM 262 CB GLU A 18 -0.115 0.300 -2.338 1.00 0.00 C ATOM 263 CG GLU A 18 1.215 -0.386 -2.658 1.00 0.00 C ATOM 264 CD GLU A 18 2.037 0.269 -3.774 1.00 0.00 C ATOM 265 OE1 GLU A 18 1.471 1.005 -4.630 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.248 -0.055 -3.852 1.00 0.00 O ATOM 0 H GLU A 18 0.223 0.672 0.167 1.00 0.00 H new ATOM 0 HA GLU A 18 0.708 2.326 -2.137 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.690 -0.360 -1.688 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.677 0.401 -3.267 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.819 -0.412 -1.751 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.014 -1.420 -2.936 1.00 0.00 H new ATOM 273 N ARG A 19 -2.041 2.964 -0.835 1.00 0.00 N ATOM 274 CA ARG A 19 -3.440 3.486 -0.811 1.00 0.00 C ATOM 275 C ARG A 19 -4.500 2.391 -1.024 1.00 0.00 C ATOM 276 O ARG A 19 -5.170 2.347 -2.085 1.00 0.00 O ATOM 277 CB ARG A 19 -3.612 4.696 -1.765 1.00 0.00 C ATOM 278 CG ARG A 19 -4.857 5.548 -1.481 1.00 0.00 C ATOM 279 CD ARG A 19 -5.162 6.564 -2.600 1.00 0.00 C ATOM 280 NE ARG A 19 -5.644 5.877 -3.806 1.00 0.00 N ATOM 281 CZ ARG A 19 -6.285 6.362 -4.846 1.00 0.00 C ATOM 282 NH1 ARG A 19 -6.558 7.616 -5.019 1.00 0.00 N ATOM 283 NH2 ARG A 19 -6.700 5.552 -5.767 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.724 1.659 -0.051 1.00 0.00 O ATOM 0 H ARG A 19 -1.586 3.059 0.073 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.620 3.854 0.199 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.728 5.329 -1.694 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.661 4.332 -2.791 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.717 4.891 -1.350 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.718 6.082 -0.541 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -5.912 7.277 -2.257 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -4.264 7.135 -2.835 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.453 4.876 -3.841 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.271 8.302 -4.320 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.060 7.918 -5.854 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.528 4.550 -5.680 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.199 5.916 -6.579 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 7.712 5.853 1.988 1.00 0.00 O ATOM 300 C5' DT B 20 8.921 6.174 1.305 1.00 0.00 C ATOM 301 C4' DT B 20 9.476 4.994 0.495 1.00 0.00 C ATOM 302 O4' DT B 20 9.958 3.971 1.346 1.00 0.00 O ATOM 303 C3' DT B 20 8.444 4.331 -0.424 1.00 0.00 C ATOM 304 O3' DT B 20 8.850 4.529 -1.775 1.00 0.00 O ATOM 305 C2' DT B 20 8.474 2.869 0.016 1.00 0.00 C ATOM 306 C1' DT B 20 9.878 2.751 0.633 1.00 0.00 C ATOM 307 N1 DT B 20 10.101 1.554 1.506 1.00 0.00 N ATOM 308 C2 DT B 20 11.002 1.641 2.588 1.00 0.00 C ATOM 309 O2 DT B 20 11.709 2.611 2.852 1.00 0.00 O ATOM 310 N3 DT B 20 11.133 0.533 3.386 1.00 0.00 N ATOM 311 C4 DT B 20 10.569 -0.695 3.154 1.00 0.00 C ATOM 312 O4 DT B 20 10.810 -1.597 3.953 1.00 0.00 O ATOM 313 C5 DT B 20 9.758 -0.768 1.940 1.00 0.00 C ATOM 314 C7 DT B 20 9.158 -2.093 1.502 1.00 0.00 C ATOM 315 C6 DT B 20 9.543 0.334 1.173 1.00 0.00 C ATOM 0 H5' DT B 20 9.669 6.495 2.030 1.00 0.00 H new ATOM 0 H5'' DT B 20 8.743 7.016 0.637 1.00 0.00 H new ATOM 0 H4' DT B 20 10.269 5.435 -0.109 1.00 0.00 H new ATOM 0 H3' DT B 20 7.432 4.730 -0.361 1.00 0.00 H new ATOM 0 H2' DT B 20 7.690 2.644 0.739 1.00 0.00 H new ATOM 0 H2'' DT B 20 8.338 2.187 -0.823 1.00 0.00 H new ATOM 0 HO5' DT B 20 7.402 6.636 2.489 1.00 0.00 H new ATOM 0 H1' DT B 20 10.653 2.598 -0.118 1.00 0.00 H new ATOM 0 H3 DT B 20 11.701 0.631 4.227 1.00 0.00 H new ATOM 0 H71 DT B 20 9.803 -2.910 1.827 1.00 0.00 H new ATOM 0 H72 DT B 20 8.171 -2.211 1.949 1.00 0.00 H new ATOM 0 H73 DT B 20 9.069 -2.111 0.416 1.00 0.00 H new ATOM 0 H6 DT B 20 8.927 0.255 0.290 1.00 0.00 H new ATOM 329 P DA B 21 7.808 4.444 -2.977 1.00 0.00 P ATOM 330 OP1 DA B 21 7.452 3.025 -3.162 1.00 0.00 O ATOM 331 OP2 DA B 21 8.391 5.161 -4.135 1.00 0.00 O ATOM 332 O5' DA B 21 6.543 5.286 -2.460 1.00 0.00 O ATOM 333 C5' DA B 21 6.647 6.662 -2.088 1.00 0.00 C ATOM 334 C4' DA B 21 5.291 7.362 -1.868 1.00 0.00 C ATOM 335 O4' DA B 21 4.522 7.392 -3.070 1.00 0.00 O ATOM 336 C3' DA B 21 4.405 6.754 -0.765 1.00 0.00 C ATOM 337 O3' DA B 21 4.318 7.534 0.433 1.00 0.00 O ATOM 338 C2' DA B 21 3.059 6.541 -1.464 1.00 0.00 C ATOM 339 C1' DA B 21 3.427 6.496 -2.947 1.00 0.00 C ATOM 340 N9 DA B 21 3.798 5.136 -3.400 1.00 0.00 N ATOM 341 C8 DA B 21 3.747 3.963 -2.688 1.00 0.00 C ATOM 342 N7 DA B 21 4.137 2.905 -3.342 1.00 0.00 N ATOM 343 C5 DA B 21 4.495 3.440 -4.594 1.00 0.00 C ATOM 344 C6 DA B 21 5.033 2.913 -5.790 1.00 0.00 C ATOM 345 N6 DA B 21 5.306 1.644 -6.019 1.00 0.00 N ATOM 346 N1 DA B 21 5.321 3.693 -6.830 1.00 0.00 N ATOM 347 C2 DA B 21 5.034 4.982 -6.736 1.00 0.00 C ATOM 348 N3 DA B 21 4.528 5.637 -5.694 1.00 0.00 N ATOM 349 C4 DA B 21 4.288 4.795 -4.639 1.00 0.00 C ATOM 0 H5' DA B 21 7.197 7.196 -2.863 1.00 0.00 H new ATOM 0 H5'' DA B 21 7.234 6.736 -1.172 1.00 0.00 H new ATOM 0 H4' DA B 21 5.575 8.363 -1.543 1.00 0.00 H new ATOM 0 H3' DA B 21 4.827 5.827 -0.376 1.00 0.00 H new ATOM 0 H2' DA B 21 2.582 5.616 -1.141 1.00 0.00 H new ATOM 0 H2'' DA B 21 2.363 7.351 -1.248 1.00 0.00 H new ATOM 0 H1' DA B 21 2.580 6.776 -3.573 1.00 0.00 H new ATOM 0 H8 DA B 21 3.409 3.920 -1.663 1.00 0.00 H new ATOM 0 H61 DA B 21 5.694 1.360 -6.918 1.00 0.00 H new ATOM 0 H62 DA B 21 5.129 0.946 -5.297 1.00 0.00 H new ATOM 0 H2 DA B 21 5.236 5.576 -7.615 1.00 0.00 H new ATOM 361 P DC B 22 3.586 8.955 0.574 1.00 0.00 P ATOM 362 OP1 DC B 22 3.677 9.686 -0.703 1.00 0.00 O ATOM 363 OP2 DC B 22 4.136 9.576 1.795 1.00 0.00 O ATOM 364 O5' DC B 22 2.049 8.634 0.902 1.00 0.00 O ATOM 365 C5' DC B 22 1.025 9.498 0.414 1.00 0.00 C ATOM 366 C4' DC B 22 -0.359 9.325 1.074 1.00 0.00 C ATOM 367 O4' DC B 22 -1.340 9.117 0.072 1.00 0.00 O ATOM 368 C3' DC B 22 -0.576 8.150 2.037 1.00 0.00 C ATOM 369 O3' DC B 22 -1.589 8.530 2.957 1.00 0.00 O ATOM 370 C2' DC B 22 -1.096 7.026 1.138 1.00 0.00 C ATOM 371 C1' DC B 22 -1.533 7.731 -0.171 1.00 0.00 C ATOM 372 N1 DC B 22 -0.891 7.293 -1.463 1.00 0.00 N ATOM 373 C2 DC B 22 -1.032 8.092 -2.616 1.00 0.00 C ATOM 374 O2 DC B 22 -1.644 9.159 -2.632 1.00 0.00 O ATOM 375 N3 DC B 22 -0.548 7.687 -3.815 1.00 0.00 N ATOM 376 C4 DC B 22 -0.009 6.494 -3.912 1.00 0.00 C ATOM 377 N4 DC B 22 0.469 6.151 -5.071 1.00 0.00 N ATOM 378 C5 DC B 22 0.076 5.596 -2.822 1.00 0.00 C ATOM 379 C6 DC B 22 -0.372 6.029 -1.620 1.00 0.00 C ATOM 0 H5' DC B 22 0.919 9.338 -0.659 1.00 0.00 H new ATOM 0 H5'' DC B 22 1.348 10.530 0.552 1.00 0.00 H new ATOM 0 H4' DC B 22 -0.432 10.244 1.656 1.00 0.00 H new ATOM 0 H3' DC B 22 0.316 7.858 2.592 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.322 6.283 0.947 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.932 6.503 1.603 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.568 7.448 -0.366 1.00 0.00 H new ATOM 0 H41 DC B 22 0.898 5.234 -5.195 1.00 0.00 H new ATOM 0 H42 DC B 22 0.416 6.799 -5.857 1.00 0.00 H new ATOM 0 H5 DC B 22 0.483 4.603 -2.944 1.00 0.00 H new ATOM 0 H6 DC B 22 -0.321 5.368 -0.767 1.00 0.00 H new ATOM 391 P DG B 23 -1.311 8.684 4.514 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.442 9.465 5.066 1.00 0.00 O ATOM 393 OP2 DG B 23 0.070 9.181 4.704 1.00 0.00 O ATOM 394 O5' DG B 23 -1.420 7.205 5.100 1.00 0.00 O ATOM 395 C5' DG B 23 -2.576 6.407 4.847 1.00 0.00 C ATOM 396 C4' DG B 23 -2.275 4.899 4.805 1.00 0.00 C ATOM 397 O4' DG B 23 -0.964 4.706 4.291 1.00 0.00 O ATOM 398 C3' DG B 23 -2.341 4.106 6.115 1.00 0.00 C ATOM 399 O3' DG B 23 -3.592 3.525 6.455 1.00 0.00 O ATOM 400 C2' DG B 23 -1.399 2.946 5.800 1.00 0.00 C ATOM 401 C1' DG B 23 -0.408 3.495 4.763 1.00 0.00 C ATOM 402 N9 DG B 23 0.962 3.642 5.347 1.00 0.00 N ATOM 403 C8 DG B 23 1.570 2.805 6.254 1.00 0.00 C ATOM 404 N7 DG B 23 2.728 3.199 6.691 1.00 0.00 N ATOM 405 C5 DG B 23 2.954 4.371 5.973 1.00 0.00 C ATOM 406 C6 DG B 23 4.080 5.262 5.979 1.00 0.00 C ATOM 407 O6 DG B 23 5.113 5.208 6.649 1.00 0.00 O ATOM 408 N1 DG B 23 3.942 6.320 5.106 1.00 0.00 N ATOM 409 C2 DG B 23 2.878 6.476 4.287 1.00 0.00 C ATOM 410 N2 DG B 23 2.931 7.476 3.460 1.00 0.00 N ATOM 411 N3 DG B 23 1.830 5.665 4.221 1.00 0.00 N ATOM 412 C4 DG B 23 1.904 4.630 5.114 1.00 0.00 C ATOM 0 H5' DG B 23 -3.017 6.709 3.897 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.320 6.601 5.620 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.086 4.511 4.188 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.116 4.769 6.951 1.00 0.00 H new ATOM 0 H2' DG B 23 -0.881 2.606 6.697 1.00 0.00 H new ATOM 0 H2'' DG B 23 -1.947 2.091 5.405 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.267 2.811 3.926 1.00 0.00 H new ATOM 0 H8 DG B 23 1.115 1.882 6.581 1.00 0.00 H new ATOM 0 H1 DG B 23 4.682 7.022 5.077 1.00 0.00 H new ATOM 0 H21 DG B 23 2.159 7.647 2.816 1.00 0.00 H new ATOM 0 H22 DG B 23 3.745 8.091 3.455 1.00 0.00 H new ATOM 424 P DC B 24 -4.899 4.390 6.705 1.00 0.00 P ATOM 425 OP1 DC B 24 -4.558 5.606 7.456 1.00 0.00 O ATOM 426 OP2 DC B 24 -5.923 3.475 7.261 1.00 0.00 O ATOM 427 O5' DC B 24 -5.315 4.771 5.225 1.00 0.00 O ATOM 428 C5' DC B 24 -6.096 5.909 4.863 1.00 0.00 C ATOM 429 C4' DC B 24 -6.176 6.029 3.323 1.00 0.00 C ATOM 430 O4' DC B 24 -5.567 4.923 2.654 1.00 0.00 O ATOM 431 C3' DC B 24 -7.592 6.096 2.744 1.00 0.00 C ATOM 432 O3' DC B 24 -8.171 7.392 2.707 1.00 0.00 O ATOM 433 C2' DC B 24 -7.322 5.579 1.329 1.00 0.00 C ATOM 434 C1' DC B 24 -6.369 4.427 1.592 1.00 0.00 C ATOM 435 N1 DC B 24 -7.129 3.134 1.771 1.00 0.00 N ATOM 436 C2 DC B 24 -7.571 2.647 3.017 1.00 0.00 C ATOM 437 O2 DC B 24 -7.395 3.224 4.080 1.00 0.00 O ATOM 438 N3 DC B 24 -8.273 1.497 3.119 1.00 0.00 N ATOM 439 C4 DC B 24 -8.584 0.854 2.020 1.00 0.00 C ATOM 440 N4 DC B 24 -9.346 -0.187 2.177 1.00 0.00 N ATOM 441 C5 DC B 24 -8.209 1.291 0.730 1.00 0.00 C ATOM 442 C6 DC B 24 -7.468 2.422 0.642 1.00 0.00 C ATOM 0 H5' DC B 24 -5.654 6.812 5.284 1.00 0.00 H new ATOM 0 H5'' DC B 24 -7.099 5.820 5.281 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.655 6.971 3.149 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.316 5.542 3.342 1.00 0.00 H new ATOM 0 H2' DC B 24 -8.235 5.249 0.834 1.00 0.00 H new ATOM 0 H2'' DC B 24 -6.874 6.343 0.694 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.705 4.131 0.780 1.00 0.00 H new ATOM 0 H41 DC B 24 -9.630 -0.738 1.367 1.00 0.00 H new ATOM 0 H42 DC B 24 -9.660 -0.453 3.110 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.502 0.744 -0.154 1.00 0.00 H new ATOM 0 H6 DC B 24 -7.139 2.770 -0.326 1.00 0.00 H new ATOM 454 P DC B 25 -9.734 7.552 2.968 1.00 0.00 P ATOM 455 OP1 DC B 25 -10.148 8.910 2.557 1.00 0.00 O ATOM 456 OP2 DC B 25 -10.014 7.087 4.347 1.00 0.00 O ATOM 457 O5' DC B 25 -10.349 6.513 1.927 1.00 0.00 O ATOM 458 C5' DC B 25 -11.651 5.990 2.119 1.00 0.00 C ATOM 459 C4' DC B 25 -12.000 4.880 1.124 1.00 0.00 C ATOM 460 O4' DC B 25 -12.114 5.392 -0.191 1.00 0.00 O ATOM 461 C3' DC B 25 -10.990 3.716 1.040 1.00 0.00 C ATOM 462 O3' DC B 25 -11.578 2.492 1.465 1.00 0.00 O ATOM 463 C2' DC B 25 -10.692 3.663 -0.459 1.00 0.00 C ATOM 464 C1' DC B 25 -11.952 4.290 -1.061 1.00 0.00 C ATOM 465 N1 DC B 25 -11.882 4.686 -2.502 1.00 0.00 N ATOM 466 C2 DC B 25 -12.876 5.539 -3.022 1.00 0.00 C ATOM 467 O2 DC B 25 -13.736 6.076 -2.316 1.00 0.00 O ATOM 468 N3 DC B 25 -12.949 5.798 -4.351 1.00 0.00 N ATOM 469 C4 DC B 25 -12.058 5.243 -5.150 1.00 0.00 C ATOM 470 N4 DC B 25 -12.179 5.490 -6.419 1.00 0.00 N ATOM 471 C5 DC B 25 -11.050 4.354 -4.695 1.00 0.00 C ATOM 472 C6 DC B 25 -10.993 4.086 -3.368 1.00 0.00 C ATOM 0 H5' DC B 25 -12.378 6.796 2.026 1.00 0.00 H new ATOM 0 H5'' DC B 25 -11.735 5.601 3.134 1.00 0.00 H new ATOM 0 H4' DC B 25 -12.940 4.490 1.515 1.00 0.00 H new ATOM 0 H3' DC B 25 -10.112 3.858 1.671 1.00 0.00 H new ATOM 0 H2' DC B 25 -9.795 4.226 -0.716 1.00 0.00 H new ATOM 0 H2'' DC B 25 -10.539 2.642 -0.808 1.00 0.00 H new ATOM 0 HO3' DC B 25 -10.872 1.848 1.683 1.00 0.00 H new ATOM 0 H1' DC B 25 -12.786 3.589 -1.111 1.00 0.00 H new ATOM 0 H41 DC B 25 -11.517 5.087 -7.082 1.00 0.00 H new ATOM 0 H42 DC B 25 -12.936 6.087 -6.752 1.00 0.00 H new ATOM 0 H5 DC B 25 -10.350 3.905 -5.385 1.00 0.00 H new ATOM 0 H6 DC B 25 -10.250 3.401 -2.988 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.299 -3.809 -0.374 1.00 0.00 ZN