USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, 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 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+ -114:sc= 0.53 (180deg=-0.00372) USER MOD Single : A 8 LYS NZ :NH3+ 169:sc= -0.248 (180deg=-0.464) USER MOD Single : A 11 HIS : no HD1:sc= -4.4! K(o=-4.4!,f=-6.3) 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+ 164:sc= -0.0885 (180deg=-0.361) USER MOD Single : A 17 THR OG1 : rot 102:sc= 1.54 USER MOD Single : B 20 DT C7 :methyl 150:sc= -0.175 (180deg=-0.175) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot -163:sc= 0.87 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.898 -10.748 6.719 1.00 0.00 N ATOM 2 CA LYS A 1 -5.458 -11.945 5.956 1.00 0.00 C ATOM 3 C LYS A 1 -4.054 -11.824 5.348 1.00 0.00 C ATOM 4 O LYS A 1 -3.345 -12.830 5.337 1.00 0.00 O ATOM 5 CB LYS A 1 -6.459 -12.352 4.861 1.00 0.00 C ATOM 6 CG LYS A 1 -7.675 -13.095 5.439 1.00 0.00 C ATOM 7 CD LYS A 1 -8.365 -13.988 4.391 1.00 0.00 C ATOM 8 CE LYS A 1 -8.966 -13.167 3.247 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.408 -14.009 2.109 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.854 -10.909 7.096 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.240 -10.576 7.505 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.909 -9.920 6.090 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.417 -12.731 6.710 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.797 -11.462 4.330 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.959 -12.988 4.131 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.357 -13.708 6.282 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -8.392 -12.370 5.824 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.643 -14.698 3.988 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.151 -14.570 4.872 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -9.815 -12.596 3.622 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.228 -12.447 2.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.806 -13.403 1.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.595 -14.535 1.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.133 -14.680 2.434 1.00 0.00 H new ATOM 25 N GLY A 2 -3.669 -10.661 4.814 1.00 0.00 N ATOM 26 CA GLY A 2 -2.394 -10.386 4.134 1.00 0.00 C ATOM 27 C GLY A 2 -2.116 -8.874 4.148 1.00 0.00 C ATOM 28 O GLY A 2 -2.069 -8.264 5.223 1.00 0.00 O ATOM 0 H GLY A 2 -4.271 -9.838 4.845 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.583 -10.919 4.630 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.433 -10.749 3.107 1.00 0.00 H new ATOM 32 N CYS A 3 -1.962 -8.269 2.965 1.00 0.00 N ATOM 33 CA CYS A 3 -1.913 -6.822 2.759 1.00 0.00 C ATOM 34 C CYS A 3 -3.203 -6.125 3.226 1.00 0.00 C ATOM 35 O CYS A 3 -4.255 -6.724 3.470 1.00 0.00 O ATOM 36 CB CYS A 3 -1.647 -6.528 1.269 1.00 0.00 C ATOM 37 SG CYS A 3 -1.105 -4.812 0.977 1.00 0.00 S ATOM 0 H CYS A 3 -1.865 -8.794 2.096 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.101 -6.420 3.365 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.885 -7.214 0.898 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.555 -6.720 0.697 1.00 0.00 H new ATOM 42 N TRP A 4 -3.101 -4.807 3.268 1.00 0.00 N ATOM 43 CA TRP A 4 -4.156 -3.848 3.571 1.00 0.00 C ATOM 44 C TRP A 4 -4.922 -3.396 2.323 1.00 0.00 C ATOM 45 O TRP A 4 -6.152 -3.321 2.362 1.00 0.00 O ATOM 46 CB TRP A 4 -3.466 -2.676 4.259 1.00 0.00 C ATOM 47 CG TRP A 4 -4.077 -1.339 4.093 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.272 -0.896 4.543 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.446 -0.226 3.435 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.423 0.423 4.161 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.338 0.876 3.436 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.177 -0.064 2.860 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.986 2.085 2.826 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.825 1.136 2.256 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.730 2.211 2.207 1.00 0.00 C ATOM 0 H TRP A 4 -2.213 -4.343 3.077 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.913 -4.302 4.210 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.414 -2.894 5.326 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.440 -2.626 3.894 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.988 -1.476 5.106 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.238 0.994 4.387 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.468 -0.879 2.887 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.675 2.917 2.831 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.844 1.245 1.818 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.463 3.125 1.698 1.00 0.00 H new ATOM 66 N LYS A 5 -4.228 -3.155 1.199 1.00 0.00 N ATOM 67 CA LYS A 5 -4.841 -2.716 -0.076 1.00 0.00 C ATOM 68 C LYS A 5 -4.726 -3.723 -1.222 1.00 0.00 C ATOM 69 O LYS A 5 -5.592 -3.742 -2.097 1.00 0.00 O ATOM 70 CB LYS A 5 -4.347 -1.307 -0.466 1.00 0.00 C ATOM 71 CG LYS A 5 -2.910 -1.172 -1.000 1.00 0.00 C ATOM 72 CD LYS A 5 -2.739 -1.356 -2.527 1.00 0.00 C ATOM 73 CE LYS A 5 -3.048 -0.125 -3.397 1.00 0.00 C ATOM 74 NZ LYS A 5 -4.404 -0.123 -3.998 1.00 0.00 N ATOM 0 H LYS A 5 -3.215 -3.259 1.144 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.913 -2.661 0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.024 -0.913 -1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.440 -0.665 0.410 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.532 -0.187 -0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.283 -1.905 -0.492 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.712 -1.665 -2.722 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.384 -2.174 -2.848 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -2.932 0.772 -2.789 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.310 -0.066 -4.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.326 -0.201 -5.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.948 -0.930 -3.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -4.891 0.763 -3.754 1.00 0.00 H new ATOM 88 N CYS A 6 -3.685 -4.553 -1.233 1.00 0.00 N ATOM 89 CA CYS A 6 -3.365 -5.402 -2.380 1.00 0.00 C ATOM 90 C CYS A 6 -4.246 -6.664 -2.377 1.00 0.00 C ATOM 91 O CYS A 6 -5.012 -6.922 -3.301 1.00 0.00 O ATOM 92 CB CYS A 6 -1.861 -5.715 -2.365 1.00 0.00 C ATOM 93 SG CYS A 6 -0.924 -4.182 -2.151 1.00 0.00 S ATOM 0 H CYS A 6 -3.040 -4.656 -0.449 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.585 -4.883 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.632 -6.409 -1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.572 -6.203 -3.296 1.00 0.00 H new ATOM 98 N GLY A 7 -4.152 -7.407 -1.277 1.00 0.00 N ATOM 99 CA GLY A 7 -4.942 -8.591 -0.941 1.00 0.00 C ATOM 100 C GLY A 7 -4.146 -9.895 -0.862 1.00 0.00 C ATOM 101 O GLY A 7 -4.728 -10.977 -0.955 1.00 0.00 O ATOM 0 H GLY A 7 -3.476 -7.183 -0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.432 -8.423 0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.730 -8.708 -1.685 1.00 0.00 H new ATOM 105 N LYS A 8 -2.825 -9.789 -0.694 1.00 0.00 N ATOM 106 CA LYS A 8 -1.824 -10.864 -0.783 1.00 0.00 C ATOM 107 C LYS A 8 -0.924 -10.853 0.459 1.00 0.00 C ATOM 108 O LYS A 8 -0.683 -9.770 0.985 1.00 0.00 O ATOM 109 CB LYS A 8 -0.948 -10.641 -2.031 1.00 0.00 C ATOM 110 CG LYS A 8 -1.674 -10.153 -3.304 1.00 0.00 C ATOM 111 CD LYS A 8 -0.713 -9.910 -4.483 1.00 0.00 C ATOM 112 CE LYS A 8 -0.117 -8.491 -4.587 1.00 0.00 C ATOM 113 NZ LYS A 8 0.631 -8.083 -3.372 1.00 0.00 N ATOM 0 H LYS A 8 -2.394 -8.890 -0.477 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.340 -11.822 -0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.175 -9.915 -1.780 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.442 -11.578 -2.265 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.421 -10.891 -3.596 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.209 -9.230 -3.081 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.108 -10.623 -4.410 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.244 -10.129 -5.410 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.549 -8.445 -5.449 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.921 -7.778 -4.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.160 -7.209 -3.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.037 -7.916 -2.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.295 -8.837 -3.103 1.00 0.00 H new ATOM 127 N GLU A 9 -0.385 -11.983 0.905 1.00 0.00 N ATOM 128 CA GLU A 9 0.553 -12.093 2.041 1.00 0.00 C ATOM 129 C GLU A 9 1.984 -11.586 1.733 1.00 0.00 C ATOM 130 O GLU A 9 2.983 -12.283 1.958 1.00 0.00 O ATOM 131 CB GLU A 9 0.579 -13.530 2.584 1.00 0.00 C ATOM 132 CG GLU A 9 -0.739 -13.991 3.206 1.00 0.00 C ATOM 133 CD GLU A 9 -0.504 -15.292 3.979 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.476 -16.375 3.347 1.00 0.00 O ATOM 135 OE2 GLU A 9 -0.275 -15.238 5.213 1.00 0.00 O ATOM 0 H GLU A 9 -0.590 -12.886 0.477 1.00 0.00 H new ATOM 0 HA GLU A 9 0.170 -11.424 2.811 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.841 -14.208 1.772 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.368 -13.609 3.332 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.128 -13.222 3.874 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.487 -14.146 2.429 1.00 0.00 H new ATOM 142 N GLY A 10 2.107 -10.380 1.180 1.00 0.00 N ATOM 143 CA GLY A 10 3.390 -9.758 0.838 1.00 0.00 C ATOM 144 C GLY A 10 4.017 -8.974 1.995 1.00 0.00 C ATOM 145 O GLY A 10 5.209 -9.113 2.274 1.00 0.00 O ATOM 0 H GLY A 10 1.303 -9.795 0.952 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.086 -10.533 0.515 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.245 -9.087 -0.009 1.00 0.00 H new ATOM 149 N HIS A 11 3.216 -8.148 2.673 1.00 0.00 N ATOM 150 CA HIS A 11 3.592 -7.370 3.862 1.00 0.00 C ATOM 151 C HIS A 11 2.363 -6.658 4.460 1.00 0.00 C ATOM 152 O HIS A 11 1.223 -6.919 4.081 1.00 0.00 O ATOM 153 CB HIS A 11 4.677 -6.333 3.501 1.00 0.00 C ATOM 154 CG HIS A 11 4.403 -5.582 2.237 1.00 0.00 C ATOM 155 ND1 HIS A 11 5.270 -5.416 1.181 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.267 -4.891 1.939 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.660 -4.664 0.256 1.00 0.00 C ATOM 158 NE2 HIS A 11 3.422 -4.381 0.658 1.00 0.00 N ATOM 0 H HIS A 11 2.246 -7.995 2.399 1.00 0.00 H new ATOM 0 HA HIS A 11 3.991 -8.058 4.607 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.772 -5.621 4.321 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.636 -6.843 3.408 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.407 -4.764 2.580 1.00 0.00 H new ATOM 0 HE1 HIS A 11 5.104 -4.337 -0.673 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.715 -3.879 0.121 1.00 0.00 H new ATOM 166 N GLN A 12 2.612 -5.726 5.371 1.00 0.00 N ATOM 167 CA GLN A 12 1.663 -4.844 6.034 1.00 0.00 C ATOM 168 C GLN A 12 1.857 -3.388 5.601 1.00 0.00 C ATOM 169 O GLN A 12 2.716 -3.082 4.779 1.00 0.00 O ATOM 170 CB GLN A 12 1.858 -5.087 7.536 1.00 0.00 C ATOM 171 CG GLN A 12 0.625 -5.769 8.152 1.00 0.00 C ATOM 172 CD GLN A 12 0.910 -6.228 9.575 1.00 0.00 C ATOM 173 OE1 GLN A 12 0.920 -7.410 9.895 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.150 -5.318 10.481 1.00 0.00 N ATOM 0 H GLN A 12 3.565 -5.554 5.691 1.00 0.00 H new ATOM 0 HA GLN A 12 0.630 -5.057 5.759 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.739 -5.709 7.695 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.042 -4.138 8.040 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -0.217 -5.076 8.151 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.335 -6.624 7.541 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.144 -4.330 10.226 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.343 -5.595 11.443 1.00 0.00 H new ATOM 183 N MET A 13 1.028 -2.475 6.105 1.00 0.00 N ATOM 184 CA MET A 13 0.973 -1.094 5.605 1.00 0.00 C ATOM 185 C MET A 13 2.293 -0.349 5.796 1.00 0.00 C ATOM 186 O MET A 13 2.637 0.463 4.942 1.00 0.00 O ATOM 187 CB MET A 13 -0.189 -0.311 6.227 1.00 0.00 C ATOM 188 CG MET A 13 -1.496 -1.085 6.333 1.00 0.00 C ATOM 189 SD MET A 13 -2.140 -1.341 8.000 1.00 0.00 S ATOM 190 CE MET A 13 -3.120 0.173 8.203 1.00 0.00 C ATOM 0 H MET A 13 0.377 -2.666 6.867 1.00 0.00 H new ATOM 0 HA MET A 13 0.796 -1.166 4.532 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.105 0.017 7.224 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.362 0.587 5.634 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.253 -0.560 5.751 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.355 -2.060 5.867 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.589 0.174 9.187 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.469 1.043 8.110 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.891 0.213 7.434 1.00 0.00 H new ATOM 200 N LYS A 14 3.055 -0.682 6.847 1.00 0.00 N ATOM 201 CA LYS A 14 4.445 -0.232 7.075 1.00 0.00 C ATOM 202 C LYS A 14 5.437 -0.595 5.963 1.00 0.00 C ATOM 203 O LYS A 14 6.544 -0.063 5.949 1.00 0.00 O ATOM 204 CB LYS A 14 4.966 -0.815 8.399 1.00 0.00 C ATOM 205 CG LYS A 14 4.294 -0.294 9.677 1.00 0.00 C ATOM 206 CD LYS A 14 4.094 1.226 9.740 1.00 0.00 C ATOM 207 CE LYS A 14 2.806 1.783 9.105 1.00 0.00 C ATOM 208 NZ LYS A 14 1.571 1.148 9.621 1.00 0.00 N ATOM 0 H LYS A 14 2.714 -1.292 7.590 1.00 0.00 H new ATOM 0 HA LYS A 14 4.391 0.856 7.096 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.849 -1.898 8.367 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.035 -0.612 8.466 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.322 -0.776 9.779 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.894 -0.601 10.534 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.115 1.528 10.787 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.946 1.701 9.254 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.756 2.857 9.286 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.853 1.644 8.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.749 1.733 9.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.465 0.203 9.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.631 1.061 10.656 1.00 0.00 H new ATOM 222 N ASP A 15 5.055 -1.496 5.063 1.00 0.00 N ATOM 223 CA ASP A 15 5.858 -1.909 3.908 1.00 0.00 C ATOM 224 C ASP A 15 5.134 -1.700 2.555 1.00 0.00 C ATOM 225 O ASP A 15 5.816 -1.528 1.543 1.00 0.00 O ATOM 226 CB ASP A 15 6.314 -3.361 4.115 1.00 0.00 C ATOM 227 CG ASP A 15 7.798 -3.539 4.461 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.325 -2.819 5.345 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.431 -4.448 3.865 1.00 0.00 O ATOM 0 H ASP A 15 4.155 -1.974 5.115 1.00 0.00 H new ATOM 0 HA ASP A 15 6.735 -1.264 3.848 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.716 -3.802 4.913 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.099 -3.925 3.207 1.00 0.00 H new ATOM 234 N CYS A 16 3.793 -1.656 2.521 1.00 0.00 N ATOM 235 CA CYS A 16 2.995 -1.430 1.311 1.00 0.00 C ATOM 236 C CYS A 16 2.938 0.060 0.977 1.00 0.00 C ATOM 237 O CYS A 16 3.575 0.539 0.031 1.00 0.00 O ATOM 238 CB CYS A 16 1.597 -2.064 1.495 1.00 0.00 C ATOM 239 SG CYS A 16 0.674 -2.257 -0.055 1.00 0.00 S ATOM 0 H CYS A 16 3.221 -1.780 3.357 1.00 0.00 H new ATOM 0 HA CYS A 16 3.464 -1.915 0.455 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.710 -3.041 1.964 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.015 -1.447 2.180 1.00 0.00 H new ATOM 244 N THR A 17 2.171 0.779 1.805 1.00 0.00 N ATOM 245 CA THR A 17 1.896 2.215 1.712 1.00 0.00 C ATOM 246 C THR A 17 1.463 2.627 0.286 1.00 0.00 C ATOM 247 O THR A 17 1.875 3.657 -0.228 1.00 0.00 O ATOM 248 CB THR A 17 3.010 3.027 2.426 1.00 0.00 C ATOM 249 OG1 THR A 17 2.823 4.414 2.297 1.00 0.00 O ATOM 250 CG2 THR A 17 4.456 2.697 2.070 1.00 0.00 C ATOM 0 H THR A 17 1.700 0.349 2.601 1.00 0.00 H new ATOM 0 HA THR A 17 1.006 2.486 2.280 1.00 0.00 H new ATOM 0 HB THR A 17 2.882 2.702 3.458 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.442 4.771 3.126 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.127 3.339 2.641 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.661 1.653 2.309 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.615 2.863 1.005 1.00 0.00 H new ATOM 258 N GLU A 18 0.621 1.820 -0.390 1.00 0.00 N ATOM 259 CA GLU A 18 0.240 2.055 -1.813 1.00 0.00 C ATOM 260 C GLU A 18 -1.165 2.624 -2.133 1.00 0.00 C ATOM 261 O GLU A 18 -1.543 2.660 -3.304 1.00 0.00 O ATOM 262 CB GLU A 18 0.505 0.795 -2.644 1.00 0.00 C ATOM 263 CG GLU A 18 1.967 0.365 -2.570 1.00 0.00 C ATOM 264 CD GLU A 18 2.507 -0.253 -3.858 1.00 0.00 C ATOM 265 OE1 GLU A 18 1.744 -0.879 -4.639 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.737 -0.157 -4.063 1.00 0.00 O ATOM 0 H GLU A 18 0.186 0.994 0.022 1.00 0.00 H new ATOM 0 HA GLU A 18 0.889 2.885 -2.091 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.131 -0.016 -2.288 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.233 0.981 -3.683 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.576 1.232 -2.314 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.081 -0.355 -1.760 1.00 0.00 H new ATOM 273 N ARG A 19 -1.931 3.096 -1.138 1.00 0.00 N ATOM 274 CA ARG A 19 -3.322 3.611 -1.246 1.00 0.00 C ATOM 275 C ARG A 19 -4.360 2.556 -1.658 1.00 0.00 C ATOM 276 O ARG A 19 -4.813 2.530 -2.823 1.00 0.00 O ATOM 277 CB ARG A 19 -3.393 4.834 -2.190 1.00 0.00 C ATOM 278 CG ARG A 19 -4.608 5.744 -1.948 1.00 0.00 C ATOM 279 CD ARG A 19 -4.688 6.828 -3.033 1.00 0.00 C ATOM 280 NE ARG A 19 -5.353 8.058 -2.569 1.00 0.00 N ATOM 281 CZ ARG A 19 -5.212 9.268 -3.079 1.00 0.00 C ATOM 282 NH1 ARG A 19 -4.499 9.513 -4.139 1.00 0.00 N ATOM 283 NH2 ARG A 19 -5.796 10.277 -2.505 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.782 1.767 -0.802 1.00 0.00 O ATOM 0 H ARG A 19 -1.586 3.135 -0.179 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.590 3.915 -0.234 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.483 5.423 -2.074 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.416 4.482 -3.222 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.522 5.150 -1.950 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.532 6.209 -0.965 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.681 7.071 -3.371 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.226 6.433 -3.895 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.986 7.966 -1.774 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.017 8.752 -4.616 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.422 10.467 -4.493 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -6.358 10.131 -1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.692 11.215 -2.893 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 8.445 5.808 5.472 1.00 0.00 O ATOM 300 C5' DT B 20 9.463 6.451 4.715 1.00 0.00 C ATOM 301 C4' DT B 20 9.792 5.709 3.411 1.00 0.00 C ATOM 302 O4' DT B 20 10.478 4.489 3.664 1.00 0.00 O ATOM 303 C3' DT B 20 8.549 5.360 2.574 1.00 0.00 C ATOM 304 O3' DT B 20 8.580 5.946 1.280 1.00 0.00 O ATOM 305 C2' DT B 20 8.654 3.844 2.442 1.00 0.00 C ATOM 306 C1' DT B 20 10.152 3.578 2.622 1.00 0.00 C ATOM 307 N1 DT B 20 10.497 2.143 2.911 1.00 0.00 N ATOM 308 C2 DT B 20 11.733 1.836 3.516 1.00 0.00 C ATOM 309 O2 DT B 20 12.591 2.668 3.826 1.00 0.00 O ATOM 310 N3 DT B 20 12.015 0.503 3.736 1.00 0.00 N ATOM 311 C4 DT B 20 11.234 -0.561 3.346 1.00 0.00 C ATOM 312 O4 DT B 20 11.580 -1.704 3.649 1.00 0.00 O ATOM 313 C5 DT B 20 10.056 -0.188 2.568 1.00 0.00 C ATOM 314 C7 DT B 20 9.213 -1.266 1.913 1.00 0.00 C ATOM 315 C6 DT B 20 9.725 1.119 2.385 1.00 0.00 C ATOM 0 H5' DT B 20 10.366 6.529 5.321 1.00 0.00 H new ATOM 0 H5'' DT B 20 9.148 7.468 4.480 1.00 0.00 H new ATOM 0 H4' DT B 20 10.417 6.405 2.852 1.00 0.00 H new ATOM 0 H3' DT B 20 7.631 5.722 3.037 1.00 0.00 H new ATOM 0 H2' DT B 20 8.061 3.332 3.200 1.00 0.00 H new ATOM 0 H2'' DT B 20 8.298 3.499 1.471 1.00 0.00 H new ATOM 0 HO5' DT B 20 8.275 6.318 6.291 1.00 0.00 H new ATOM 0 H1' DT B 20 10.735 3.735 1.715 1.00 0.00 H new ATOM 0 H3 DT B 20 12.880 0.287 4.232 1.00 0.00 H new ATOM 0 H71 DT B 20 8.177 -0.932 1.853 1.00 0.00 H new ATOM 0 H72 DT B 20 9.590 -1.463 0.909 1.00 0.00 H new ATOM 0 H73 DT B 20 9.266 -2.179 2.506 1.00 0.00 H new ATOM 0 H6 DT B 20 8.840 1.364 1.817 1.00 0.00 H new ATOM 329 P DA B 21 8.378 7.513 1.051 1.00 0.00 P ATOM 330 OP1 DA B 21 9.555 8.005 0.298 1.00 0.00 O ATOM 331 OP2 DA B 21 8.013 8.159 2.326 1.00 0.00 O ATOM 332 O5' DA B 21 7.099 7.613 0.116 1.00 0.00 O ATOM 333 C5' DA B 21 6.704 8.862 -0.439 1.00 0.00 C ATOM 334 C4' DA B 21 5.348 8.802 -1.155 1.00 0.00 C ATOM 335 O4' DA B 21 5.396 7.997 -2.327 1.00 0.00 O ATOM 336 C3' DA B 21 4.243 8.259 -0.240 1.00 0.00 C ATOM 337 O3' DA B 21 3.383 9.268 0.300 1.00 0.00 O ATOM 338 C2' DA B 21 3.582 7.168 -1.077 1.00 0.00 C ATOM 339 C1' DA B 21 4.620 6.820 -2.155 1.00 0.00 C ATOM 340 N9 DA B 21 5.444 5.627 -1.805 1.00 0.00 N ATOM 341 C8 DA B 21 4.987 4.463 -1.236 1.00 0.00 C ATOM 342 N7 DA B 21 5.894 3.534 -1.062 1.00 0.00 N ATOM 343 C5 DA B 21 7.052 4.150 -1.566 1.00 0.00 C ATOM 344 C6 DA B 21 8.414 3.767 -1.664 1.00 0.00 C ATOM 345 N6 DA B 21 8.896 2.628 -1.205 1.00 0.00 N ATOM 346 N1 DA B 21 9.325 4.554 -2.247 1.00 0.00 N ATOM 347 C2 DA B 21 8.887 5.683 -2.793 1.00 0.00 C ATOM 348 N3 DA B 21 7.654 6.181 -2.787 1.00 0.00 N ATOM 349 C4 DA B 21 6.776 5.383 -2.099 1.00 0.00 C ATOM 0 H5' DA B 21 7.465 9.197 -1.144 1.00 0.00 H new ATOM 0 H5'' DA B 21 6.656 9.607 0.356 1.00 0.00 H new ATOM 0 H4' DA B 21 5.118 9.830 -1.434 1.00 0.00 H new ATOM 0 H3' DA B 21 4.624 7.842 0.692 1.00 0.00 H new ATOM 0 H2' DA B 21 3.335 6.297 -0.469 1.00 0.00 H new ATOM 0 H2'' DA B 21 2.651 7.520 -1.522 1.00 0.00 H new ATOM 0 H1' DA B 21 4.136 6.528 -3.087 1.00 0.00 H new ATOM 0 H8 DA B 21 3.954 4.324 -0.953 1.00 0.00 H new ATOM 0 H61 DA B 21 9.888 2.415 -1.309 1.00 0.00 H new ATOM 0 H62 DA B 21 8.276 1.960 -0.746 1.00 0.00 H new ATOM 0 H2 DA B 21 9.629 6.274 -3.309 1.00 0.00 H new ATOM 361 P DC B 22 2.297 10.118 -0.532 1.00 0.00 P ATOM 362 OP1 DC B 22 2.627 10.115 -1.974 1.00 0.00 O ATOM 363 OP2 DC B 22 2.183 11.431 0.152 1.00 0.00 O ATOM 364 O5' DC B 22 0.942 9.301 -0.297 1.00 0.00 O ATOM 365 C5' DC B 22 -0.228 9.958 0.178 1.00 0.00 C ATOM 366 C4' DC B 22 -1.220 9.104 0.970 1.00 0.00 C ATOM 367 O4' DC B 22 -2.197 8.447 0.185 1.00 0.00 O ATOM 368 C3' DC B 22 -0.590 8.036 1.863 1.00 0.00 C ATOM 369 O3' DC B 22 -0.643 8.337 3.257 1.00 0.00 O ATOM 370 C2' DC B 22 -1.279 6.753 1.415 1.00 0.00 C ATOM 371 C1' DC B 22 -1.775 7.111 0.003 1.00 0.00 C ATOM 372 N1 DC B 22 -0.810 6.986 -1.146 1.00 0.00 N ATOM 373 C2 DC B 22 -1.008 7.731 -2.331 1.00 0.00 C ATOM 374 O2 DC B 22 -1.903 8.558 -2.479 1.00 0.00 O ATOM 375 N3 DC B 22 -0.260 7.524 -3.441 1.00 0.00 N ATOM 376 C4 DC B 22 0.642 6.568 -3.407 1.00 0.00 C ATOM 377 N4 DC B 22 1.400 6.437 -4.448 1.00 0.00 N ATOM 378 C5 DC B 22 0.841 5.725 -2.293 1.00 0.00 C ATOM 379 C6 DC B 22 0.107 5.963 -1.178 1.00 0.00 C ATOM 0 H5' DC B 22 -0.752 10.382 -0.679 1.00 0.00 H new ATOM 0 H5'' DC B 22 0.082 10.792 0.807 1.00 0.00 H new ATOM 0 H4' DC B 22 -1.689 9.870 1.588 1.00 0.00 H new ATOM 0 H3' DC B 22 0.491 7.955 1.745 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.591 5.908 1.400 1.00 0.00 H new ATOM 0 H2'' DC B 22 -2.102 6.483 2.077 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.531 6.395 -0.319 1.00 0.00 H new ATOM 0 H41 DC B 22 2.115 5.710 -4.470 1.00 0.00 H new ATOM 0 H42 DC B 22 1.282 7.061 -5.246 1.00 0.00 H new ATOM 0 H5 DC B 22 1.555 4.916 -2.327 1.00 0.00 H new ATOM 0 H6 DC B 22 0.245 5.342 -0.305 1.00 0.00 H new ATOM 391 P DG B 23 -1.924 8.644 4.169 1.00 0.00 P ATOM 392 OP1 DG B 23 -3.107 8.968 3.343 1.00 0.00 O ATOM 393 OP2 DG B 23 -1.446 9.680 5.110 1.00 0.00 O ATOM 394 O5' DG B 23 -2.219 7.315 5.014 1.00 0.00 O ATOM 395 C5' DG B 23 -3.222 6.385 4.618 1.00 0.00 C ATOM 396 C4' DG B 23 -2.782 4.917 4.558 1.00 0.00 C ATOM 397 O4' DG B 23 -1.432 4.842 4.138 1.00 0.00 O ATOM 398 C3' DG B 23 -2.894 4.094 5.850 1.00 0.00 C ATOM 399 O3' DG B 23 -4.159 3.459 6.091 1.00 0.00 O ATOM 400 C2' DG B 23 -1.839 3.012 5.579 1.00 0.00 C ATOM 401 C1' DG B 23 -0.837 3.646 4.591 1.00 0.00 C ATOM 402 N9 DG B 23 0.525 3.853 5.189 1.00 0.00 N ATOM 403 C8 DG B 23 1.247 2.947 5.929 1.00 0.00 C ATOM 404 N7 DG B 23 2.465 3.296 6.226 1.00 0.00 N ATOM 405 C5 DG B 23 2.578 4.557 5.638 1.00 0.00 C ATOM 406 C6 DG B 23 3.688 5.471 5.592 1.00 0.00 C ATOM 407 O6 DG B 23 4.809 5.343 6.089 1.00 0.00 O ATOM 408 N1 DG B 23 3.432 6.632 4.902 1.00 0.00 N ATOM 409 C2 DG B 23 2.230 6.904 4.345 1.00 0.00 C ATOM 410 N2 DG B 23 2.064 8.086 3.838 1.00 0.00 N ATOM 411 N3 DG B 23 1.161 6.115 4.406 1.00 0.00 N ATOM 412 C4 DG B 23 1.396 4.921 5.027 1.00 0.00 C ATOM 0 H5' DG B 23 -3.592 6.675 3.634 1.00 0.00 H new ATOM 0 H5'' DG B 23 -4.060 6.466 5.310 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.493 4.476 3.859 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.769 4.726 6.729 1.00 0.00 H new ATOM 0 H2' DG B 23 -1.342 2.710 6.501 1.00 0.00 H new ATOM 0 H2'' DG B 23 -2.295 2.118 5.155 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.645 2.975 3.754 1.00 0.00 H new ATOM 0 H8 DG B 23 0.829 2.003 6.245 1.00 0.00 H new ATOM 0 H1 DG B 23 4.181 7.318 4.806 1.00 0.00 H new ATOM 0 H21 DG B 23 1.174 8.336 3.407 1.00 0.00 H new ATOM 0 H22 DG B 23 2.824 8.766 3.870 1.00 0.00 H new ATOM 424 P DC B 24 -5.555 4.248 6.263 1.00 0.00 P ATOM 425 OP1 DC B 24 -5.338 5.469 7.077 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.614 3.299 6.677 1.00 0.00 O ATOM 427 O5' DC B 24 -5.889 4.645 4.747 1.00 0.00 O ATOM 428 C5' DC B 24 -6.510 5.862 4.336 1.00 0.00 C ATOM 429 C4' DC B 24 -6.438 6.024 2.802 1.00 0.00 C ATOM 430 O4' DC B 24 -5.690 4.972 2.178 1.00 0.00 O ATOM 431 C3' DC B 24 -7.787 6.045 2.067 1.00 0.00 C ATOM 432 O3' DC B 24 -8.444 7.305 1.991 1.00 0.00 O ATOM 433 C2' DC B 24 -7.333 5.603 0.703 1.00 0.00 C ATOM 434 C1' DC B 24 -6.370 4.480 1.031 1.00 0.00 C ATOM 435 N1 DC B 24 -7.129 3.202 1.212 1.00 0.00 N ATOM 436 C2 DC B 24 -7.645 2.594 0.060 1.00 0.00 C ATOM 437 O2 DC B 24 -7.518 3.112 -1.045 1.00 0.00 O ATOM 438 N3 DC B 24 -8.308 1.413 0.115 1.00 0.00 N ATOM 439 C4 DC B 24 -8.457 0.850 1.291 1.00 0.00 C ATOM 440 N4 DC B 24 -9.076 -0.289 1.271 1.00 0.00 N ATOM 441 C5 DC B 24 -8.025 1.443 2.507 1.00 0.00 C ATOM 442 C6 DC B 24 -7.354 2.621 2.433 1.00 0.00 C ATOM 0 H5' DC B 24 -6.019 6.707 4.819 1.00 0.00 H new ATOM 0 H5'' DC B 24 -7.551 5.871 4.659 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.961 7.000 2.708 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.540 5.439 2.572 1.00 0.00 H new ATOM 0 H2' DC B 24 -8.165 5.259 0.089 1.00 0.00 H new ATOM 0 H2'' DC B 24 -6.846 6.410 0.155 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.647 4.225 0.256 1.00 0.00 H new ATOM 0 H41 DC B 24 -9.236 -0.798 2.140 1.00 0.00 H new ATOM 0 H42 DC B 24 -9.403 -0.676 0.386 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.224 0.973 3.459 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.998 3.099 3.334 1.00 0.00 H new ATOM 454 P DC B 25 -9.991 7.375 1.566 1.00 0.00 P ATOM 455 OP1 DC B 25 -10.175 6.750 0.236 1.00 0.00 O ATOM 456 OP2 DC B 25 -10.423 8.770 1.772 1.00 0.00 O ATOM 457 O5' DC B 25 -10.646 6.440 2.694 1.00 0.00 O ATOM 458 C5' DC B 25 -10.679 6.865 4.056 1.00 0.00 C ATOM 459 C4' DC B 25 -10.826 5.729 5.080 1.00 0.00 C ATOM 460 O4' DC B 25 -12.114 5.148 5.036 1.00 0.00 O ATOM 461 C3' DC B 25 -9.810 4.577 4.961 1.00 0.00 C ATOM 462 O3' DC B 25 -9.032 4.509 6.151 1.00 0.00 O ATOM 463 C2' DC B 25 -10.704 3.339 4.882 1.00 0.00 C ATOM 464 C1' DC B 25 -11.974 3.842 5.563 1.00 0.00 C ATOM 465 N1 DC B 25 -13.168 2.991 5.298 1.00 0.00 N ATOM 466 C2 DC B 25 -13.401 1.879 6.120 1.00 0.00 C ATOM 467 O2 DC B 25 -12.633 1.563 7.035 1.00 0.00 O ATOM 468 N3 DC B 25 -14.496 1.102 5.944 1.00 0.00 N ATOM 469 C4 DC B 25 -15.345 1.437 4.992 1.00 0.00 C ATOM 470 N4 DC B 25 -16.397 0.685 4.894 1.00 0.00 N ATOM 471 C5 DC B 25 -15.176 2.550 4.128 1.00 0.00 C ATOM 472 C6 DC B 25 -14.068 3.310 4.310 1.00 0.00 C ATOM 0 H5' DC B 25 -11.507 7.561 4.185 1.00 0.00 H new ATOM 0 H5'' DC B 25 -9.763 7.415 4.273 1.00 0.00 H new ATOM 0 H4' DC B 25 -10.636 6.240 6.024 1.00 0.00 H new ATOM 0 H3' DC B 25 -9.127 4.684 4.118 1.00 0.00 H new ATOM 0 H2' DC B 25 -10.885 3.028 3.853 1.00 0.00 H new ATOM 0 H2'' DC B 25 -10.270 2.485 5.402 1.00 0.00 H new ATOM 0 HO3' DC B 25 -8.226 3.977 5.985 1.00 0.00 H new ATOM 0 H1' DC B 25 -11.900 3.818 6.650 1.00 0.00 H new ATOM 0 H41 DC B 25 -17.100 0.881 4.181 1.00 0.00 H new ATOM 0 H42 DC B 25 -16.522 -0.103 5.530 1.00 0.00 H new ATOM 0 H5 DC B 25 -15.898 2.782 3.359 1.00 0.00 H new ATOM 0 H6 DC B 25 -13.893 4.168 3.677 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.029 -4.066 -0.437 1.00 0.00 ZN