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 NoAdj-H: A 11 HIS HE2 : A 11 HIS NE2 : A 26 ZNZN :(H bumps) USER MOD Set 1.1: A 12 GLN : amide:sc= 0.733 K(o=0.46,f=-0.35) USER MOD Set 1.2: A 13 MET CE :methyl -152:sc= -0.277 (180deg=-1.19) 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+ 155:sc= 0 (180deg=-0.0221) USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.348) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 104:sc= -1.4 USER MOD Single : A 17 THR OG1 : rot 86:sc= 0.743 USER MOD Single : B 20 DT C7 :methyl -30:sc= -1.1 (180deg=-1.17) USER MOD Single : B 20 DT O5' : rot 180:sc= -0.0762 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.840 -10.011 -13.394 1.00 0.00 N ATOM 2 CA LYS A 1 4.902 -8.945 -13.799 1.00 0.00 C ATOM 3 C LYS A 1 3.720 -8.873 -12.828 1.00 0.00 C ATOM 4 O LYS A 1 2.795 -9.678 -12.908 1.00 0.00 O ATOM 5 CB LYS A 1 4.494 -9.055 -15.291 1.00 0.00 C ATOM 6 CG LYS A 1 3.847 -10.384 -15.736 1.00 0.00 C ATOM 7 CD LYS A 1 3.456 -10.451 -17.221 1.00 0.00 C ATOM 8 CE LYS A 1 4.640 -10.656 -18.177 1.00 0.00 C ATOM 9 NZ LYS A 1 4.153 -11.048 -19.528 1.00 0.00 N ATOM 0 H1 LYS A 1 6.635 -10.046 -14.063 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.200 -9.812 -12.439 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.346 -10.926 -13.395 1.00 0.00 H new ATOM 0 HA LYS A 1 5.416 -7.986 -13.730 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.798 -8.246 -15.514 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.382 -8.888 -15.900 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.540 -11.198 -15.521 1.00 0.00 H new ATOM 0 HG3 LYS A 1 2.956 -10.557 -15.133 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.745 -11.266 -17.361 1.00 0.00 H new ATOM 0 HD3 LYS A 1 2.941 -9.529 -17.491 1.00 0.00 H new ATOM 0 HE2 LYS A 1 5.223 -9.738 -18.246 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.303 -11.427 -17.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.965 -11.183 -20.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.615 -11.936 -19.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.538 -10.299 -19.906 1.00 0.00 H new ATOM 25 N GLY A 2 3.719 -7.917 -11.898 1.00 0.00 N ATOM 26 CA GLY A 2 2.661 -7.768 -10.882 1.00 0.00 C ATOM 27 C GLY A 2 3.032 -6.787 -9.759 1.00 0.00 C ATOM 28 O GLY A 2 3.951 -5.979 -9.924 1.00 0.00 O ATOM 0 H GLY A 2 4.456 -7.216 -11.823 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.747 -7.426 -11.367 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.445 -8.744 -10.446 1.00 0.00 H new ATOM 32 N CYS A 3 2.348 -6.873 -8.607 1.00 0.00 N ATOM 33 CA CYS A 3 2.715 -6.129 -7.403 1.00 0.00 C ATOM 34 C CYS A 3 4.034 -6.618 -6.799 1.00 0.00 C ATOM 35 O CYS A 3 4.291 -7.824 -6.678 1.00 0.00 O ATOM 36 CB CYS A 3 1.535 -6.145 -6.420 1.00 0.00 C ATOM 37 SG CYS A 3 1.803 -5.144 -4.940 1.00 0.00 S ATOM 0 H CYS A 3 1.524 -7.463 -8.489 1.00 0.00 H new ATOM 0 HA CYS A 3 2.911 -5.089 -7.665 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.643 -5.786 -6.933 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.338 -7.174 -6.120 1.00 0.00 H new ATOM 42 N TRP A 4 4.853 -5.641 -6.418 1.00 0.00 N ATOM 43 CA TRP A 4 6.165 -5.829 -5.804 1.00 0.00 C ATOM 44 C TRP A 4 6.067 -5.811 -4.276 1.00 0.00 C ATOM 45 O TRP A 4 6.834 -6.501 -3.597 1.00 0.00 O ATOM 46 CB TRP A 4 7.105 -4.741 -6.336 1.00 0.00 C ATOM 47 CG TRP A 4 7.224 -4.632 -7.831 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.071 -5.638 -8.724 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.522 -3.445 -8.630 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.259 -5.162 -10.004 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.576 -3.822 -10.005 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.764 -2.088 -8.324 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.881 -2.906 -11.022 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.063 -1.158 -9.338 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.127 -1.565 -10.684 1.00 0.00 C ATOM 0 H TRP A 4 4.611 -4.657 -6.533 1.00 0.00 H new ATOM 0 HA TRP A 4 6.567 -6.807 -6.069 1.00 0.00 H new ATOM 0 HB2 TRP A 4 6.768 -3.779 -5.949 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.099 -4.918 -5.926 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.836 -6.661 -8.471 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.174 -5.732 -10.846 1.00 0.00 H new ATOM 0 HE3 TRP A 4 7.719 -1.758 -7.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.926 -3.227 -12.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.245 -0.125 -9.081 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.365 -0.848 -11.455 1.00 0.00 H new ATOM 66 N LYS A 5 5.105 -5.053 -3.732 1.00 0.00 N ATOM 67 CA LYS A 5 4.898 -4.858 -2.290 1.00 0.00 C ATOM 68 C LYS A 5 4.579 -6.167 -1.585 1.00 0.00 C ATOM 69 O LYS A 5 5.239 -6.523 -0.607 1.00 0.00 O ATOM 70 CB LYS A 5 3.719 -3.889 -2.080 1.00 0.00 C ATOM 71 CG LYS A 5 3.924 -2.483 -2.647 1.00 0.00 C ATOM 72 CD LYS A 5 5.084 -1.751 -1.980 1.00 0.00 C ATOM 73 CE LYS A 5 4.964 -1.645 -0.451 1.00 0.00 C ATOM 74 NZ LYS A 5 5.724 -2.667 0.301 1.00 0.00 N ATOM 0 H LYS A 5 4.429 -4.543 -4.300 1.00 0.00 H new ATOM 0 HA LYS A 5 5.819 -4.455 -1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.828 -4.321 -2.536 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.522 -3.807 -1.011 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.108 -2.550 -3.719 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.009 -1.904 -2.516 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.013 -2.265 -2.226 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.155 -0.747 -2.399 1.00 0.00 H new ATOM 0 HE2 LYS A 5 5.305 -0.657 -0.141 1.00 0.00 H new ATOM 0 HE3 LYS A 5 3.912 -1.720 -0.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.945 -2.306 1.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.153 -3.533 0.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 6.608 -2.882 -0.202 1.00 0.00 H new ATOM 88 N CYS A 6 3.569 -6.846 -2.116 1.00 0.00 N ATOM 89 CA CYS A 6 2.885 -7.989 -1.525 1.00 0.00 C ATOM 90 C CYS A 6 3.068 -9.276 -2.360 1.00 0.00 C ATOM 91 O CYS A 6 3.416 -10.337 -1.825 1.00 0.00 O ATOM 92 CB CYS A 6 1.417 -7.556 -1.340 1.00 0.00 C ATOM 93 SG CYS A 6 0.622 -7.091 -2.916 1.00 0.00 S ATOM 0 H CYS A 6 3.182 -6.598 -3.027 1.00 0.00 H new ATOM 0 HA CYS A 6 3.311 -8.261 -0.559 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.857 -8.370 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.374 -6.711 -0.652 1.00 0.00 H new ATOM 98 N GLY A 7 2.925 -9.158 -3.682 1.00 0.00 N ATOM 99 CA GLY A 7 2.954 -10.265 -4.648 1.00 0.00 C ATOM 100 C GLY A 7 1.579 -10.627 -5.216 1.00 0.00 C ATOM 101 O GLY A 7 1.272 -11.805 -5.407 1.00 0.00 O ATOM 0 H GLY A 7 2.780 -8.253 -4.130 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.618 -9.999 -5.471 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.380 -11.145 -4.166 1.00 0.00 H new ATOM 105 N LYS A 8 0.746 -9.611 -5.451 1.00 0.00 N ATOM 106 CA LYS A 8 -0.593 -9.694 -6.046 1.00 0.00 C ATOM 107 C LYS A 8 -0.688 -8.920 -7.339 1.00 0.00 C ATOM 108 O LYS A 8 -0.730 -7.699 -7.380 1.00 0.00 O ATOM 109 CB LYS A 8 -1.609 -9.186 -5.011 1.00 0.00 C ATOM 110 CG LYS A 8 -2.135 -10.309 -4.101 1.00 0.00 C ATOM 111 CD LYS A 8 -1.671 -10.197 -2.644 1.00 0.00 C ATOM 112 CE LYS A 8 -2.178 -8.942 -1.927 1.00 0.00 C ATOM 113 NZ LYS A 8 -1.901 -9.012 -0.477 1.00 0.00 N ATOM 0 H LYS A 8 1.001 -8.651 -5.218 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.810 -10.731 -6.303 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.143 -8.414 -4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.447 -8.719 -5.528 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -3.225 -10.303 -4.126 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.812 -11.270 -4.502 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.008 -11.077 -2.097 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.581 -10.203 -2.618 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.699 -8.059 -2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.250 -8.833 -2.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.932 -8.055 -0.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.618 -9.608 -0.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.958 -9.423 -0.323 1.00 0.00 H new ATOM 127 N GLU A 9 -0.737 -9.675 -8.419 1.00 0.00 N ATOM 128 CA GLU A 9 -0.927 -9.138 -9.750 1.00 0.00 C ATOM 129 C GLU A 9 -2.240 -8.358 -9.887 1.00 0.00 C ATOM 130 O GLU A 9 -3.199 -8.563 -9.135 1.00 0.00 O ATOM 131 CB GLU A 9 -0.906 -10.257 -10.781 1.00 0.00 C ATOM 132 CG GLU A 9 0.040 -11.436 -10.506 1.00 0.00 C ATOM 133 CD GLU A 9 0.042 -12.421 -11.676 1.00 0.00 C ATOM 134 OE1 GLU A 9 -1.042 -12.914 -12.063 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.127 -12.717 -12.238 1.00 0.00 O ATOM 0 H GLU A 9 -0.645 -10.691 -8.395 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.103 -8.446 -9.927 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.918 -10.649 -10.877 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.639 -9.825 -11.745 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.051 -11.064 -10.337 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.268 -11.949 -9.595 1.00 0.00 H new ATOM 142 N GLY A 10 -2.279 -7.477 -10.882 1.00 0.00 N ATOM 143 CA GLY A 10 -3.413 -6.601 -11.152 1.00 0.00 C ATOM 144 C GLY A 10 -3.227 -5.167 -10.624 1.00 0.00 C ATOM 145 O GLY A 10 -3.909 -4.254 -11.092 1.00 0.00 O ATOM 0 H GLY A 10 -1.507 -7.350 -11.536 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.583 -6.563 -12.228 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.308 -7.031 -10.702 1.00 0.00 H new ATOM 149 N HIS A 11 -2.286 -4.966 -9.693 1.00 0.00 N ATOM 150 CA HIS A 11 -1.858 -3.674 -9.142 1.00 0.00 C ATOM 151 C HIS A 11 -0.332 -3.609 -8.912 1.00 0.00 C ATOM 152 O HIS A 11 0.374 -4.528 -9.334 1.00 0.00 O ATOM 153 CB HIS A 11 -2.599 -3.410 -7.832 1.00 0.00 C ATOM 154 CG HIS A 11 -2.292 -4.339 -6.683 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.981 -5.449 -6.269 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.331 -4.105 -5.751 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.419 -5.884 -5.123 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.353 -5.122 -4.775 1.00 0.00 N ATOM 0 H HIS A 11 -1.774 -5.745 -9.280 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.103 -2.904 -9.873 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.378 -2.391 -7.515 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.670 -3.456 -8.031 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.779 -5.872 -6.744 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.652 -3.265 -5.757 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.773 -6.731 -4.555 1.00 0.00 H new ATOM 166 N GLN A 12 0.194 -2.549 -8.268 1.00 0.00 N ATOM 167 CA GLN A 12 1.617 -2.476 -7.919 1.00 0.00 C ATOM 168 C GLN A 12 2.003 -1.720 -6.641 1.00 0.00 C ATOM 169 O GLN A 12 2.732 -2.278 -5.829 1.00 0.00 O ATOM 170 CB GLN A 12 2.397 -1.963 -9.130 1.00 0.00 C ATOM 171 CG GLN A 12 3.882 -2.355 -9.056 1.00 0.00 C ATOM 172 CD GLN A 12 4.517 -2.288 -10.435 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.931 -1.240 -10.918 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.551 -3.390 -11.151 1.00 0.00 N ATOM 0 H GLN A 12 -0.349 -1.734 -7.981 1.00 0.00 H new ATOM 0 HA GLN A 12 1.891 -3.499 -7.660 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.959 -2.367 -10.043 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.309 -0.878 -9.187 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.408 -1.687 -8.374 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.979 -3.363 -8.653 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.208 -4.266 -10.756 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.920 -3.369 -12.102 1.00 0.00 H new ATOM 183 N MET A 13 1.569 -0.470 -6.448 1.00 0.00 N ATOM 184 CA MET A 13 1.870 0.320 -5.232 1.00 0.00 C ATOM 185 C MET A 13 0.701 1.228 -4.858 1.00 0.00 C ATOM 186 O MET A 13 0.163 1.067 -3.772 1.00 0.00 O ATOM 187 CB MET A 13 3.136 1.182 -5.388 1.00 0.00 C ATOM 188 CG MET A 13 4.434 0.386 -5.593 1.00 0.00 C ATOM 189 SD MET A 13 5.728 1.247 -6.515 1.00 0.00 S ATOM 190 CE MET A 13 4.859 1.530 -8.069 1.00 0.00 C ATOM 0 H MET A 13 0.997 0.031 -7.128 1.00 0.00 H new ATOM 0 HA MET A 13 2.042 -0.408 -4.439 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.000 1.853 -6.236 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.245 1.807 -4.501 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.830 0.109 -4.616 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.194 -0.541 -6.114 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.580 1.579 -8.885 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.161 0.713 -8.250 1.00 0.00 H new ATOM 0 HE3 MET A 13 4.310 2.470 -8.013 1.00 0.00 H new ATOM 200 N LYS A 14 0.247 2.103 -5.777 1.00 0.00 N ATOM 201 CA LYS A 14 -0.957 2.969 -5.645 1.00 0.00 C ATOM 202 C LYS A 14 -2.079 2.323 -4.833 1.00 0.00 C ATOM 203 O LYS A 14 -2.726 2.919 -3.981 1.00 0.00 O ATOM 204 CB LYS A 14 -1.629 3.181 -7.042 1.00 0.00 C ATOM 205 CG LYS A 14 -1.944 4.633 -7.406 1.00 0.00 C ATOM 206 CD LYS A 14 -2.751 4.712 -8.712 1.00 0.00 C ATOM 207 CE LYS A 14 -3.270 6.138 -8.932 1.00 0.00 C ATOM 208 NZ LYS A 14 -3.201 6.545 -10.356 1.00 0.00 N ATOM 0 H LYS A 14 0.723 2.236 -6.669 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.585 3.879 -5.174 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.974 2.766 -7.808 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.556 2.608 -7.071 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.507 5.100 -6.598 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.016 5.194 -7.514 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.125 4.412 -9.553 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.588 4.015 -8.673 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.302 6.205 -8.586 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.686 6.833 -8.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.562 7.515 -10.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.214 6.507 -10.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.779 5.899 -10.930 1.00 0.00 H new ATOM 222 N ASP A 15 -2.316 1.099 -5.273 1.00 0.00 N ATOM 223 CA ASP A 15 -3.536 0.325 -5.216 1.00 0.00 C ATOM 224 C ASP A 15 -3.342 -0.910 -4.330 1.00 0.00 C ATOM 225 O ASP A 15 -4.307 -1.593 -3.967 1.00 0.00 O ATOM 226 CB ASP A 15 -3.785 -0.096 -6.673 1.00 0.00 C ATOM 227 CG ASP A 15 -5.225 0.003 -7.185 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.117 -0.698 -6.644 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.466 0.689 -8.210 1.00 0.00 O ATOM 0 H ASP A 15 -1.573 0.569 -5.728 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.369 0.887 -4.794 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.153 0.517 -7.316 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.453 -1.128 -6.790 1.00 0.00 H new ATOM 234 N CYS A 16 -2.075 -1.194 -4.004 1.00 0.00 N ATOM 235 CA CYS A 16 -1.722 -2.077 -2.924 1.00 0.00 C ATOM 236 C CYS A 16 -2.164 -1.413 -1.599 1.00 0.00 C ATOM 237 O CYS A 16 -2.416 -0.210 -1.526 1.00 0.00 O ATOM 238 CB CYS A 16 -0.215 -2.367 -3.002 1.00 0.00 C ATOM 239 SG CYS A 16 0.087 -3.991 -2.266 1.00 0.00 S ATOM 0 H CYS A 16 -1.271 -0.806 -4.497 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.229 -3.040 -2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.122 -2.351 -4.038 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.348 -1.599 -2.472 1.00 0.00 H new ATOM 0 HG CYS A 16 0.285 -4.864 -3.208 1.00 0.00 H new ATOM 244 N THR A 17 -2.236 -2.187 -0.527 1.00 0.00 N ATOM 245 CA THR A 17 -2.475 -1.660 0.833 1.00 0.00 C ATOM 246 C THR A 17 -1.179 -1.120 1.474 1.00 0.00 C ATOM 247 O THR A 17 -1.190 -0.510 2.545 1.00 0.00 O ATOM 248 CB THR A 17 -3.213 -2.718 1.679 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.190 -2.443 3.056 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.689 -4.146 1.545 1.00 0.00 C ATOM 0 H THR A 17 -2.132 -3.201 -0.562 1.00 0.00 H new ATOM 0 HA THR A 17 -3.131 -0.791 0.778 1.00 0.00 H new ATOM 0 HB THR A 17 -4.219 -2.654 1.265 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.929 -1.840 3.282 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.276 -4.810 2.180 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.773 -4.468 0.507 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.644 -4.180 1.852 1.00 0.00 H new ATOM 258 N GLU A 18 -0.029 -1.309 0.819 1.00 0.00 N ATOM 259 CA GLU A 18 1.309 -1.058 1.361 1.00 0.00 C ATOM 260 C GLU A 18 2.095 -0.023 0.528 1.00 0.00 C ATOM 261 O GLU A 18 2.292 -0.228 -0.664 1.00 0.00 O ATOM 262 CB GLU A 18 2.058 -2.401 1.422 1.00 0.00 C ATOM 263 CG GLU A 18 1.471 -3.420 2.407 1.00 0.00 C ATOM 264 CD GLU A 18 1.784 -3.079 3.866 1.00 0.00 C ATOM 265 OE1 GLU A 18 0.997 -2.351 4.521 1.00 0.00 O ATOM 266 OE2 GLU A 18 2.825 -3.556 4.375 1.00 0.00 O ATOM 0 H GLU A 18 -0.004 -1.654 -0.140 1.00 0.00 H new ATOM 0 HA GLU A 18 1.214 -0.630 2.359 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.065 -2.843 0.425 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.096 -2.210 1.694 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.390 -3.468 2.273 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.865 -4.410 2.177 1.00 0.00 H new ATOM 273 N ARG A 19 2.591 1.030 1.198 1.00 0.00 N ATOM 274 CA ARG A 19 3.614 2.035 0.775 1.00 0.00 C ATOM 275 C ARG A 19 4.303 1.872 -0.586 1.00 0.00 C ATOM 276 O ARG A 19 3.752 2.486 -1.526 1.00 0.00 O ATOM 277 CB ARG A 19 4.559 2.322 1.933 1.00 0.00 C ATOM 278 CG ARG A 19 5.270 1.120 2.533 1.00 0.00 C ATOM 279 CD ARG A 19 4.740 0.880 3.944 1.00 0.00 C ATOM 280 NE ARG A 19 5.348 -0.320 4.511 1.00 0.00 N ATOM 281 CZ ARG A 19 5.738 -0.504 5.750 1.00 0.00 C ATOM 282 NH1 ARG A 19 5.592 0.385 6.688 1.00 0.00 N ATOM 283 NH2 ARG A 19 6.290 -1.633 6.047 1.00 0.00 N ATOM 284 OXT ARG A 19 5.431 1.332 -0.643 1.00 0.00 O ATOM 0 H ARG A 19 2.262 1.230 2.143 1.00 0.00 H new ATOM 0 HA ARG A 19 3.032 2.925 0.539 1.00 0.00 H new ATOM 0 HB2 ARG A 19 5.313 3.031 1.592 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.993 2.815 2.723 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.105 0.238 1.914 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.346 1.294 2.560 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.960 1.741 4.575 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.656 0.771 3.920 1.00 0.00 H new ATOM 0 HE ARG A 19 5.485 -1.103 3.872 1.00 0.00 H new ATOM 0 HH11 ARG A 19 5.154 1.282 6.477 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.915 0.185 7.635 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.410 -2.347 5.328 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.606 -1.811 7.000 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -8.224 -2.806 1.186 1.00 0.00 O ATOM 300 C5' DT B 20 -9.633 -2.917 1.285 1.00 0.00 C ATOM 301 C4' DT B 20 -10.332 -1.685 1.873 1.00 0.00 C ATOM 302 O4' DT B 20 -10.110 -1.524 3.271 1.00 0.00 O ATOM 303 C3' DT B 20 -9.944 -0.363 1.200 1.00 0.00 C ATOM 304 O3' DT B 20 -11.070 0.260 0.602 1.00 0.00 O ATOM 305 C2' DT B 20 -9.486 0.507 2.363 1.00 0.00 C ATOM 306 C1' DT B 20 -10.240 -0.136 3.523 1.00 0.00 C ATOM 307 N1 DT B 20 -9.751 0.250 4.876 1.00 0.00 N ATOM 308 C2 DT B 20 -10.592 1.033 5.680 1.00 0.00 C ATOM 309 O2 DT B 20 -11.690 1.450 5.315 1.00 0.00 O ATOM 310 N3 DT B 20 -10.125 1.368 6.928 1.00 0.00 N ATOM 311 C4 DT B 20 -8.922 0.982 7.468 1.00 0.00 C ATOM 312 O4 DT B 20 -8.674 1.302 8.628 1.00 0.00 O ATOM 313 C5 DT B 20 -8.063 0.222 6.559 1.00 0.00 C ATOM 314 C7 DT B 20 -6.669 -0.185 6.997 1.00 0.00 C ATOM 315 C6 DT B 20 -8.495 -0.118 5.313 1.00 0.00 C ATOM 0 H5' DT B 20 -9.873 -3.783 1.901 1.00 0.00 H new ATOM 0 H5'' DT B 20 -10.040 -3.110 0.292 1.00 0.00 H new ATOM 0 H4' DT B 20 -11.384 -1.894 1.680 1.00 0.00 H new ATOM 0 H3' DT B 20 -9.198 -0.511 0.419 1.00 0.00 H new ATOM 0 H2' DT B 20 -8.406 0.472 2.504 1.00 0.00 H new ATOM 0 H2'' DT B 20 -9.756 1.554 2.226 1.00 0.00 H new ATOM 0 HO5' DT B 20 -7.857 -3.631 0.805 1.00 0.00 H new ATOM 0 H1' DT B 20 -11.275 0.203 3.557 1.00 0.00 H new ATOM 0 H3 DT B 20 -10.726 1.956 7.506 1.00 0.00 H new ATOM 0 H71 DT B 20 -6.278 0.552 7.699 1.00 0.00 H new ATOM 0 H72 DT B 20 -6.710 -1.161 7.481 1.00 0.00 H new ATOM 0 H73 DT B 20 -6.015 -0.239 6.126 1.00 0.00 H new ATOM 0 H6 DT B 20 -7.847 -0.682 4.659 1.00 0.00 H new ATOM 329 P DA B 21 -11.436 0.001 -0.927 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.479 0.970 -1.298 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.687 -1.439 -1.156 1.00 0.00 O ATOM 332 O5' DA B 21 -10.111 0.425 -1.685 1.00 0.00 O ATOM 333 C5' DA B 21 -9.595 1.750 -1.586 1.00 0.00 C ATOM 334 C4' DA B 21 -8.079 1.762 -1.359 1.00 0.00 C ATOM 335 O4' DA B 21 -7.740 1.576 0.002 1.00 0.00 O ATOM 336 C3' DA B 21 -7.274 0.706 -2.160 1.00 0.00 C ATOM 337 O3' DA B 21 -6.429 1.228 -3.192 1.00 0.00 O ATOM 338 C2' DA B 21 -6.493 0.063 -0.996 1.00 0.00 C ATOM 339 C1' DA B 21 -6.391 1.168 0.007 1.00 0.00 C ATOM 340 N9 DA B 21 -5.900 0.738 1.333 1.00 0.00 N ATOM 341 C8 DA B 21 -6.029 -0.478 1.930 1.00 0.00 C ATOM 342 N7 DA B 21 -5.567 -0.546 3.157 1.00 0.00 N ATOM 343 C5 DA B 21 -4.987 0.731 3.334 1.00 0.00 C ATOM 344 C6 DA B 21 -4.278 1.413 4.363 1.00 0.00 C ATOM 345 N6 DA B 21 -3.938 0.910 5.534 1.00 0.00 N ATOM 346 N1 DA B 21 -3.919 2.694 4.225 1.00 0.00 N ATOM 347 C2 DA B 21 -4.157 3.277 3.056 1.00 0.00 C ATOM 348 N3 DA B 21 -4.779 2.773 2.003 1.00 0.00 N ATOM 349 C4 DA B 21 -5.169 1.494 2.211 1.00 0.00 C ATOM 0 H5' DA B 21 -10.088 2.270 -0.765 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.829 2.299 -2.498 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.801 2.753 -1.718 1.00 0.00 H new ATOM 0 H3' DA B 21 -7.894 0.032 -2.751 1.00 0.00 H new ATOM 0 H2' DA B 21 -7.018 -0.801 -0.589 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.509 -0.282 -1.315 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.663 1.945 -0.227 1.00 0.00 H new ATOM 0 H8 DA B 21 -6.478 -1.324 1.431 1.00 0.00 H new ATOM 0 H61 DA B 21 -3.428 1.483 6.207 1.00 0.00 H new ATOM 0 H62 DA B 21 -4.185 -0.052 5.767 1.00 0.00 H new ATOM 0 H2 DA B 21 -3.798 4.290 2.952 1.00 0.00 H new ATOM 361 P DC B 22 -6.970 2.278 -4.298 1.00 0.00 P ATOM 362 OP1 DC B 22 -8.381 1.961 -4.621 1.00 0.00 O ATOM 363 OP2 DC B 22 -6.025 2.424 -5.414 1.00 0.00 O ATOM 364 O5' DC B 22 -6.911 3.628 -3.476 1.00 0.00 O ATOM 365 C5' DC B 22 -7.711 4.765 -3.743 1.00 0.00 C ATOM 366 C4' DC B 22 -7.428 5.848 -2.691 1.00 0.00 C ATOM 367 O4' DC B 22 -8.228 5.619 -1.529 1.00 0.00 O ATOM 368 C3' DC B 22 -5.951 5.878 -2.235 1.00 0.00 C ATOM 369 O3' DC B 22 -5.433 7.200 -2.198 1.00 0.00 O ATOM 370 C2' DC B 22 -6.047 5.290 -0.834 1.00 0.00 C ATOM 371 C1' DC B 22 -7.414 5.812 -0.386 1.00 0.00 C ATOM 372 N1 DC B 22 -8.014 5.181 0.828 1.00 0.00 N ATOM 373 C2 DC B 22 -9.088 5.812 1.476 1.00 0.00 C ATOM 374 O2 DC B 22 -9.690 6.761 0.965 1.00 0.00 O ATOM 375 N3 DC B 22 -9.526 5.385 2.686 1.00 0.00 N ATOM 376 C4 DC B 22 -8.963 4.310 3.207 1.00 0.00 C ATOM 377 N4 DC B 22 -9.393 3.932 4.371 1.00 0.00 N ATOM 378 C5 DC B 22 -7.948 3.564 2.555 1.00 0.00 C ATOM 379 C6 DC B 22 -7.495 4.041 1.376 1.00 0.00 C ATOM 0 H5' DC B 22 -8.766 4.493 -3.726 1.00 0.00 H new ATOM 0 H5'' DC B 22 -7.497 5.147 -4.741 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.666 6.799 -3.167 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.280 5.339 -2.904 1.00 0.00 H new ATOM 0 H2' DC B 22 -6.004 4.201 -0.841 1.00 0.00 H new ATOM 0 H2'' DC B 22 -5.242 5.636 -0.186 1.00 0.00 H new ATOM 0 H1' DC B 22 -7.319 6.846 -0.056 1.00 0.00 H new ATOM 0 H41 DC B 22 -8.993 3.108 4.820 1.00 0.00 H new ATOM 0 H42 DC B 22 -10.131 4.459 4.838 1.00 0.00 H new ATOM 0 H5 DC B 22 -7.555 2.654 2.983 1.00 0.00 H new ATOM 0 H6 DC B 22 -6.709 3.513 0.857 1.00 0.00 H new ATOM 391 P DG B 23 -4.874 7.905 -3.514 1.00 0.00 P ATOM 392 OP1 DG B 23 -5.011 9.351 -3.253 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.520 7.340 -4.716 1.00 0.00 O ATOM 394 O5' DG B 23 -3.315 7.621 -3.579 1.00 0.00 O ATOM 395 C5' DG B 23 -2.817 6.371 -4.023 1.00 0.00 C ATOM 396 C4' DG B 23 -1.585 5.906 -3.244 1.00 0.00 C ATOM 397 O4' DG B 23 -0.419 5.919 -4.048 1.00 0.00 O ATOM 398 C3' DG B 23 -1.174 6.731 -2.024 1.00 0.00 C ATOM 399 O3' DG B 23 -2.004 6.419 -0.910 1.00 0.00 O ATOM 400 C2' DG B 23 0.249 6.193 -1.861 1.00 0.00 C ATOM 401 C1' DG B 23 0.633 5.538 -3.181 1.00 0.00 C ATOM 402 N9 DG B 23 1.996 5.986 -3.576 1.00 0.00 N ATOM 403 C8 DG B 23 3.189 5.508 -3.084 1.00 0.00 C ATOM 404 N7 DG B 23 4.242 6.110 -3.585 1.00 0.00 N ATOM 405 C5 DG B 23 3.711 7.065 -4.457 1.00 0.00 C ATOM 406 C6 DG B 23 4.351 8.012 -5.336 1.00 0.00 C ATOM 407 O6 DG B 23 5.550 8.145 -5.600 1.00 0.00 O ATOM 408 N1 DG B 23 3.465 8.855 -5.977 1.00 0.00 N ATOM 409 C2 DG B 23 2.126 8.792 -5.803 1.00 0.00 C ATOM 410 N2 DG B 23 1.396 9.680 -6.421 1.00 0.00 N ATOM 411 N3 DG B 23 1.488 7.899 -5.057 1.00 0.00 N ATOM 412 C4 DG B 23 2.334 7.044 -4.403 1.00 0.00 C ATOM 0 H5' DG B 23 -2.565 6.442 -5.081 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.602 5.620 -3.932 1.00 0.00 H new ATOM 0 H4' DG B 23 -1.917 4.919 -2.921 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.250 7.815 -2.113 1.00 0.00 H new ATOM 0 H2' DG B 23 0.940 6.999 -1.616 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.297 5.472 -1.045 1.00 0.00 H new ATOM 0 H1' DG B 23 0.719 4.451 -3.169 1.00 0.00 H new ATOM 0 H8 DG B 23 3.253 4.713 -2.355 1.00 0.00 H new ATOM 0 H1 DG B 23 3.839 9.560 -6.613 1.00 0.00 H new ATOM 0 H21 DG B 23 0.381 9.668 -6.317 1.00 0.00 H new ATOM 0 H22 DG B 23 1.840 10.386 -7.008 1.00 0.00 H new ATOM 424 P DC B 24 -2.383 7.498 0.199 1.00 0.00 P ATOM 425 OP1 DC B 24 -3.387 6.940 1.127 1.00 0.00 O ATOM 426 OP2 DC B 24 -2.723 8.780 -0.466 1.00 0.00 O ATOM 427 O5' DC B 24 -1.036 7.727 1.040 1.00 0.00 O ATOM 428 C5' DC B 24 -0.719 6.887 2.152 1.00 0.00 C ATOM 429 C4' DC B 24 0.785 6.695 2.449 1.00 0.00 C ATOM 430 O4' DC B 24 1.062 5.363 2.888 1.00 0.00 O ATOM 431 C3' DC B 24 1.700 6.923 1.243 1.00 0.00 C ATOM 432 O3' DC B 24 2.623 7.970 1.483 1.00 0.00 O ATOM 433 C2' DC B 24 2.373 5.572 1.018 1.00 0.00 C ATOM 434 C1' DC B 24 1.530 4.566 1.807 1.00 0.00 C ATOM 435 N1 DC B 24 0.470 3.812 1.049 1.00 0.00 N ATOM 436 C2 DC B 24 -0.762 3.501 1.651 1.00 0.00 C ATOM 437 O2 DC B 24 -0.905 3.488 2.876 1.00 0.00 O ATOM 438 N3 DC B 24 -1.828 3.182 0.894 1.00 0.00 N ATOM 439 C4 DC B 24 -1.649 2.983 -0.389 1.00 0.00 C ATOM 440 N4 DC B 24 -2.741 2.826 -1.072 1.00 0.00 N ATOM 441 C5 DC B 24 -0.358 2.969 -0.986 1.00 0.00 C ATOM 442 C6 DC B 24 0.691 3.343 -0.223 1.00 0.00 C ATOM 0 H5' DC B 24 -1.163 5.907 1.979 1.00 0.00 H new ATOM 0 H5'' DC B 24 -1.195 7.300 3.041 1.00 0.00 H new ATOM 0 H4' DC B 24 0.992 7.444 3.214 1.00 0.00 H new ATOM 0 H3' DC B 24 1.157 7.246 0.355 1.00 0.00 H new ATOM 0 H2' DC B 24 2.400 5.317 -0.042 1.00 0.00 H new ATOM 0 H2'' DC B 24 3.405 5.583 1.370 1.00 0.00 H new ATOM 0 H1' DC B 24 2.113 3.700 2.120 1.00 0.00 H new ATOM 0 H41 DC B 24 -2.695 2.666 -2.078 1.00 0.00 H new ATOM 0 H42 DC B 24 -3.646 2.863 -0.603 1.00 0.00 H new ATOM 0 H5 DC B 24 -0.222 2.669 -2.015 1.00 0.00 H new ATOM 0 H6 DC B 24 1.697 3.274 -0.610 1.00 0.00 H new ATOM 454 P DC B 25 3.638 8.465 0.349 1.00 0.00 P ATOM 455 OP1 DC B 25 3.937 9.885 0.606 1.00 0.00 O ATOM 456 OP2 DC B 25 3.153 8.067 -0.980 1.00 0.00 O ATOM 457 O5' DC B 25 4.961 7.644 0.607 1.00 0.00 O ATOM 458 C5' DC B 25 5.507 7.574 1.912 1.00 0.00 C ATOM 459 C4' DC B 25 6.467 6.399 2.011 1.00 0.00 C ATOM 460 O4' DC B 25 6.046 5.276 1.226 1.00 0.00 O ATOM 461 C3' DC B 25 7.882 6.684 1.525 1.00 0.00 C ATOM 462 O3' DC B 25 8.699 7.431 2.418 1.00 0.00 O ATOM 463 C2' DC B 25 8.304 5.226 1.499 1.00 0.00 C ATOM 464 C1' DC B 25 7.177 4.479 0.859 1.00 0.00 C ATOM 465 N1 DC B 25 7.323 4.199 -0.586 1.00 0.00 N ATOM 466 C2 DC B 25 8.360 3.346 -1.005 1.00 0.00 C ATOM 467 O2 DC B 25 9.311 3.022 -0.289 1.00 0.00 O ATOM 468 N3 DC B 25 8.335 2.766 -2.222 1.00 0.00 N ATOM 469 C4 DC B 25 7.288 2.989 -2.981 1.00 0.00 C ATOM 470 N4 DC B 25 7.304 2.323 -4.093 1.00 0.00 N ATOM 471 C5 DC B 25 6.198 3.811 -2.618 1.00 0.00 C ATOM 472 C6 DC B 25 6.245 4.395 -1.403 1.00 0.00 C ATOM 0 H5' DC B 25 4.707 7.464 2.644 1.00 0.00 H new ATOM 0 H5'' DC B 25 6.029 8.502 2.147 1.00 0.00 H new ATOM 0 H4' DC B 25 6.462 6.196 3.082 1.00 0.00 H new ATOM 0 H3' DC B 25 7.957 7.289 0.621 1.00 0.00 H new ATOM 0 H2' DC B 25 9.227 5.098 0.934 1.00 0.00 H new ATOM 0 H2'' DC B 25 8.493 4.857 2.507 1.00 0.00 H new ATOM 0 HO3' DC B 25 9.585 7.561 2.020 1.00 0.00 H new ATOM 0 H1' DC B 25 7.103 3.449 1.207 1.00 0.00 H new ATOM 0 H41 DC B 25 6.537 2.422 -4.758 1.00 0.00 H new ATOM 0 H42 DC B 25 8.084 1.700 -4.303 1.00 0.00 H new ATOM 0 H5 DC B 25 5.363 3.965 -3.285 1.00 0.00 H new ATOM 0 H6 DC B 25 5.428 5.020 -1.075 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.313 -5.301 -3.677 1.00 0.00 ZN