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 NoAdj-H: A 11 HIS HE2 : A 11 HIS NE2 : A 26 ZNZN :(H bumps) USER MOD Single : A 1 LYS N :NH3+ -179:sc= 0 (180deg=-0.000812) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= -0.656 (180deg=-1.37) 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+ -177:sc= 0 (180deg=-0.00595) USER MOD Single : A 16 CYS SG : rot 105:sc= -1.15! USER MOD Single : A 17 THR OG1 : rot -24:sc= 0.278 USER MOD Single : B 20 DT C7 :methyl 150:sc= -0.0155 (180deg=-0.0155) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot -160:sc= 0.636 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.937 -10.153 6.572 1.00 0.00 N ATOM 2 CA LYS A 1 -5.046 -11.337 6.784 1.00 0.00 C ATOM 3 C LYS A 1 -3.693 -11.156 6.084 1.00 0.00 C ATOM 4 O LYS A 1 -2.659 -11.377 6.713 1.00 0.00 O ATOM 5 CB LYS A 1 -5.687 -12.681 6.397 1.00 0.00 C ATOM 6 CG LYS A 1 -7.044 -12.988 7.068 1.00 0.00 C ATOM 7 CD LYS A 1 -8.282 -12.685 6.204 1.00 0.00 C ATOM 8 CE LYS A 1 -8.449 -13.688 5.059 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.506 -13.272 4.106 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.836 -10.301 7.073 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.472 -9.299 6.940 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.122 -10.035 5.555 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.881 -11.382 7.861 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.823 -12.701 5.316 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.990 -13.481 6.645 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.064 -14.041 7.347 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.114 -12.412 7.991 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -9.173 -12.701 6.831 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.199 -11.679 5.794 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.503 -13.793 4.528 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.695 -14.668 5.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.586 -13.978 3.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.415 -13.197 4.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.259 -12.349 3.695 1.00 0.00 H new ATOM 25 N GLY A 2 -3.662 -10.802 4.791 1.00 0.00 N ATOM 26 CA GLY A 2 -2.426 -10.463 4.070 1.00 0.00 C ATOM 27 C GLY A 2 -2.082 -8.973 4.194 1.00 0.00 C ATOM 28 O GLY A 2 -1.937 -8.460 5.310 1.00 0.00 O ATOM 0 H GLY A 2 -4.500 -10.742 4.212 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.602 -11.060 4.461 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.536 -10.724 3.017 1.00 0.00 H new ATOM 32 N CYS A 3 -1.969 -8.297 3.048 1.00 0.00 N ATOM 33 CA CYS A 3 -1.906 -6.844 2.913 1.00 0.00 C ATOM 34 C CYS A 3 -3.220 -6.192 3.375 1.00 0.00 C ATOM 35 O CYS A 3 -4.254 -6.835 3.567 1.00 0.00 O ATOM 36 CB CYS A 3 -1.642 -6.484 1.440 1.00 0.00 C ATOM 37 SG CYS A 3 -1.014 -4.773 1.253 1.00 0.00 S ATOM 0 H CYS A 3 -1.917 -8.773 2.147 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.098 -6.469 3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.919 -7.183 1.020 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.563 -6.596 0.869 1.00 0.00 H new ATOM 42 N TRP A 4 -3.170 -4.878 3.440 1.00 0.00 N ATOM 43 CA TRP A 4 -4.298 -3.974 3.618 1.00 0.00 C ATOM 44 C TRP A 4 -4.982 -3.646 2.283 1.00 0.00 C ATOM 45 O TRP A 4 -6.207 -3.771 2.182 1.00 0.00 O ATOM 46 CB TRP A 4 -3.713 -2.740 4.296 1.00 0.00 C ATOM 47 CG TRP A 4 -4.347 -1.430 4.063 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.590 -1.014 4.399 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.671 -0.295 3.484 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.733 0.315 4.035 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.566 0.803 3.473 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.364 -0.092 3.010 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -4.175 2.046 2.978 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.981 1.143 2.490 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.882 2.215 2.453 1.00 0.00 C ATOM 0 H TRP A 4 -2.285 -4.376 3.366 1.00 0.00 H new ATOM 0 HA TRP A 4 -5.087 -4.419 4.224 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.718 -2.922 5.371 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.670 -2.660 3.991 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.348 -1.620 4.874 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.585 0.861 4.164 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.649 -0.901 3.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.864 2.877 2.998 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.978 1.275 2.111 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.586 3.162 2.025 1.00 0.00 H new ATOM 66 N LYS A 5 -4.206 -3.265 1.256 1.00 0.00 N ATOM 67 CA LYS A 5 -4.731 -2.800 -0.043 1.00 0.00 C ATOM 68 C LYS A 5 -4.390 -3.697 -1.236 1.00 0.00 C ATOM 69 O LYS A 5 -5.188 -3.747 -2.171 1.00 0.00 O ATOM 70 CB LYS A 5 -4.373 -1.312 -0.257 1.00 0.00 C ATOM 71 CG LYS A 5 -3.034 -0.999 -0.966 1.00 0.00 C ATOM 72 CD LYS A 5 -3.109 -0.924 -2.505 1.00 0.00 C ATOM 73 CE LYS A 5 -4.062 0.192 -2.954 1.00 0.00 C ATOM 74 NZ LYS A 5 -4.951 -0.268 -4.045 1.00 0.00 N ATOM 0 H LYS A 5 -3.187 -3.270 1.302 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.817 -2.883 0.008 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.175 -0.852 -0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.360 -0.825 0.718 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.655 -0.049 -0.590 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.308 -1.763 -0.690 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.114 -0.744 -2.913 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.449 -1.880 -2.903 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.663 0.523 -2.107 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -3.485 1.053 -3.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -5.584 0.508 -4.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.376 -0.561 -4.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.518 -1.074 -3.714 1.00 0.00 H new ATOM 88 N CYS A 6 -3.254 -4.401 -1.212 1.00 0.00 N ATOM 89 CA CYS A 6 -2.755 -5.193 -2.344 1.00 0.00 C ATOM 90 C CYS A 6 -3.561 -6.501 -2.524 1.00 0.00 C ATOM 91 O CYS A 6 -3.917 -6.890 -3.637 1.00 0.00 O ATOM 92 CB CYS A 6 -1.256 -5.494 -2.129 1.00 0.00 C ATOM 93 SG CYS A 6 -0.279 -4.008 -1.750 1.00 0.00 S ATOM 0 H CYS A 6 -2.645 -4.438 -0.394 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.882 -4.615 -3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.148 -6.210 -1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.854 -5.967 -3.025 1.00 0.00 H new ATOM 98 N GLY A 7 -3.869 -7.146 -1.397 1.00 0.00 N ATOM 99 CA GLY A 7 -4.754 -8.304 -1.252 1.00 0.00 C ATOM 100 C GLY A 7 -4.064 -9.662 -1.084 1.00 0.00 C ATOM 101 O GLY A 7 -4.641 -10.697 -1.411 1.00 0.00 O ATOM 0 H GLY A 7 -3.480 -6.853 -0.501 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.399 -8.137 -0.389 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.401 -8.354 -2.128 1.00 0.00 H new ATOM 105 N LYS A 8 -2.806 -9.674 -0.629 1.00 0.00 N ATOM 106 CA LYS A 8 -1.878 -10.812 -0.732 1.00 0.00 C ATOM 107 C LYS A 8 -0.983 -10.879 0.507 1.00 0.00 C ATOM 108 O LYS A 8 -0.742 -9.844 1.118 1.00 0.00 O ATOM 109 CB LYS A 8 -0.990 -10.625 -1.977 1.00 0.00 C ATOM 110 CG LYS A 8 -1.698 -10.059 -3.230 1.00 0.00 C ATOM 111 CD LYS A 8 -0.762 -9.817 -4.418 1.00 0.00 C ATOM 112 CE LYS A 8 0.017 -8.491 -4.398 1.00 0.00 C ATOM 113 NZ LYS A 8 0.908 -8.353 -3.225 1.00 0.00 N ATOM 0 H LYS A 8 -2.390 -8.867 -0.164 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.454 -11.734 -0.810 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.167 -9.960 -1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.551 -11.589 -2.235 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.484 -10.751 -3.534 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.185 -9.120 -2.967 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.045 -10.637 -4.464 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.351 -9.857 -5.334 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.612 -8.413 -5.308 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.690 -7.662 -4.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.665 -7.674 -3.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.359 -8.011 -2.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.327 -9.277 -2.997 1.00 0.00 H new ATOM 127 N GLU A 9 -0.399 -12.022 0.857 1.00 0.00 N ATOM 128 CA GLU A 9 0.570 -12.120 1.970 1.00 0.00 C ATOM 129 C GLU A 9 1.986 -11.624 1.597 1.00 0.00 C ATOM 130 O GLU A 9 2.999 -12.259 1.917 1.00 0.00 O ATOM 131 CB GLU A 9 0.590 -13.533 2.571 1.00 0.00 C ATOM 132 CG GLU A 9 -0.717 -13.908 3.275 1.00 0.00 C ATOM 133 CD GLU A 9 -0.529 -15.041 4.289 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.400 -15.877 4.156 1.00 0.00 O ATOM 135 OE2 GLU A 9 -1.299 -15.071 5.283 1.00 0.00 O ATOM 0 H GLU A 9 -0.576 -12.909 0.386 1.00 0.00 H new ATOM 0 HA GLU A 9 0.219 -11.436 2.743 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.788 -14.255 1.779 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.412 -13.607 3.283 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.117 -13.031 3.784 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.454 -14.209 2.531 1.00 0.00 H new ATOM 142 N GLY A 10 2.072 -10.494 0.894 1.00 0.00 N ATOM 143 CA GLY A 10 3.337 -9.886 0.493 1.00 0.00 C ATOM 144 C GLY A 10 3.946 -9.017 1.594 1.00 0.00 C ATOM 145 O GLY A 10 5.164 -9.030 1.754 1.00 0.00 O ATOM 0 H GLY A 10 1.253 -9.970 0.584 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.043 -10.671 0.222 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.178 -9.279 -0.398 1.00 0.00 H new ATOM 149 N HIS A 11 3.111 -8.280 2.338 1.00 0.00 N ATOM 150 CA HIS A 11 3.532 -7.362 3.399 1.00 0.00 C ATOM 151 C HIS A 11 2.331 -6.851 4.228 1.00 0.00 C ATOM 152 O HIS A 11 1.192 -7.249 4.005 1.00 0.00 O ATOM 153 CB HIS A 11 4.276 -6.170 2.760 1.00 0.00 C ATOM 154 CG HIS A 11 3.518 -5.511 1.631 1.00 0.00 C ATOM 155 ND1 HIS A 11 3.885 -5.422 0.308 1.00 0.00 N ATOM 156 CD2 HIS A 11 2.335 -4.845 1.751 1.00 0.00 C ATOM 157 CE1 HIS A 11 2.958 -4.698 -0.339 1.00 0.00 C ATOM 158 NE2 HIS A 11 1.937 -4.388 0.479 1.00 0.00 N ATOM 0 H HIS A 11 2.099 -8.308 2.214 1.00 0.00 H new ATOM 0 HA HIS A 11 4.191 -7.901 4.080 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.480 -5.426 3.530 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.240 -6.514 2.385 1.00 0.00 H new ATOM 0 HD1 HIS A 11 4.719 -5.835 -0.110 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.791 -4.692 2.671 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.023 -4.404 -1.376 1.00 0.00 H new ATOM 166 N GLN A 12 2.599 -5.904 5.130 1.00 0.00 N ATOM 167 CA GLN A 12 1.671 -5.089 5.923 1.00 0.00 C ATOM 168 C GLN A 12 1.705 -3.628 5.504 1.00 0.00 C ATOM 169 O GLN A 12 2.586 -3.208 4.762 1.00 0.00 O ATOM 170 CB GLN A 12 2.089 -5.234 7.394 1.00 0.00 C ATOM 171 CG GLN A 12 0.935 -5.593 8.330 1.00 0.00 C ATOM 172 CD GLN A 12 1.474 -5.904 9.721 1.00 0.00 C ATOM 173 OE1 GLN A 12 2.012 -6.973 9.982 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.399 -4.973 10.639 1.00 0.00 N ATOM 0 H GLN A 12 3.567 -5.664 5.346 1.00 0.00 H new ATOM 0 HA GLN A 12 0.648 -5.433 5.767 1.00 0.00 H new ATOM 0 HB2 GLN A 12 2.858 -6.002 7.469 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.538 -4.299 7.728 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.226 -4.767 8.381 1.00 0.00 H new ATOM 0 HG3 GLN A 12 0.393 -6.454 7.940 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.952 -4.081 10.426 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.788 -5.140 11.567 1.00 0.00 H new ATOM 183 N MET A 13 0.765 -2.829 6.018 1.00 0.00 N ATOM 184 CA MET A 13 0.572 -1.411 5.685 1.00 0.00 C ATOM 185 C MET A 13 1.874 -0.617 5.679 1.00 0.00 C ATOM 186 O MET A 13 2.106 0.138 4.744 1.00 0.00 O ATOM 187 CB MET A 13 -0.388 -0.802 6.718 1.00 0.00 C ATOM 188 CG MET A 13 -1.765 -1.453 6.643 1.00 0.00 C ATOM 189 SD MET A 13 -2.632 -1.751 8.212 1.00 0.00 S ATOM 190 CE MET A 13 -3.093 -0.059 8.661 1.00 0.00 C ATOM 0 H MET A 13 0.090 -3.164 6.705 1.00 0.00 H new ATOM 0 HA MET A 13 0.166 -1.357 4.675 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.023 -0.929 7.719 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.480 0.270 6.545 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.402 -0.825 6.020 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.659 -2.409 6.129 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.636 -0.068 9.606 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.193 0.548 8.765 1.00 0.00 H new ATOM 0 HE3 MET A 13 -3.728 0.364 7.882 1.00 0.00 H new ATOM 200 N LYS A 14 2.730 -0.854 6.678 1.00 0.00 N ATOM 201 CA LYS A 14 4.024 -0.197 6.879 1.00 0.00 C ATOM 202 C LYS A 14 5.045 -0.455 5.775 1.00 0.00 C ATOM 203 O LYS A 14 5.956 0.345 5.557 1.00 0.00 O ATOM 204 CB LYS A 14 4.562 -0.659 8.232 1.00 0.00 C ATOM 205 CG LYS A 14 3.931 0.153 9.375 1.00 0.00 C ATOM 206 CD LYS A 14 3.769 -0.676 10.656 1.00 0.00 C ATOM 207 CE LYS A 14 2.528 -1.590 10.649 1.00 0.00 C ATOM 208 NZ LYS A 14 1.246 -0.840 10.779 1.00 0.00 N ATOM 0 H LYS A 14 2.529 -1.543 7.403 1.00 0.00 H new ATOM 0 HA LYS A 14 3.862 0.881 6.850 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.348 -1.719 8.371 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.646 -0.547 8.255 1.00 0.00 H new ATOM 0 HG2 LYS A 14 4.551 1.024 9.585 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.956 0.524 9.059 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.660 -1.288 10.797 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.708 -0.001 11.510 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.513 -2.165 9.723 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.607 -2.306 11.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.453 -1.512 10.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.263 -0.272 11.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.126 -0.212 9.959 1.00 0.00 H new ATOM 222 N ASP A 15 4.901 -1.571 5.073 1.00 0.00 N ATOM 223 CA ASP A 15 5.698 -1.947 3.893 1.00 0.00 C ATOM 224 C ASP A 15 4.947 -1.815 2.553 1.00 0.00 C ATOM 225 O ASP A 15 5.580 -1.788 1.491 1.00 0.00 O ATOM 226 CB ASP A 15 6.183 -3.389 4.100 1.00 0.00 C ATOM 227 CG ASP A 15 7.597 -3.483 4.694 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.159 -2.458 5.162 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.171 -4.597 4.679 1.00 0.00 O ATOM 0 H ASP A 15 4.200 -2.273 5.312 1.00 0.00 H new ATOM 0 HA ASP A 15 6.531 -1.248 3.815 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.486 -3.907 4.759 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.164 -3.911 3.143 1.00 0.00 H new ATOM 234 N CYS A 16 3.622 -1.674 2.631 1.00 0.00 N ATOM 235 CA CYS A 16 2.709 -1.385 1.551 1.00 0.00 C ATOM 236 C CYS A 16 2.781 0.104 1.214 1.00 0.00 C ATOM 237 O CYS A 16 3.476 0.545 0.290 1.00 0.00 O ATOM 238 CB CYS A 16 1.308 -1.841 1.987 1.00 0.00 C ATOM 239 SG CYS A 16 0.151 -1.793 0.623 1.00 0.00 S ATOM 0 H CYS A 16 3.135 -1.768 3.522 1.00 0.00 H new ATOM 0 HA CYS A 16 2.970 -1.921 0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.361 -2.854 2.385 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.950 -1.200 2.793 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.084 -3.003 0.210 1.00 0.00 H new ATOM 244 N THR A 17 2.029 0.892 1.992 1.00 0.00 N ATOM 245 CA THR A 17 1.749 2.311 1.764 1.00 0.00 C ATOM 246 C THR A 17 1.432 2.535 0.267 1.00 0.00 C ATOM 247 O THR A 17 1.964 3.426 -0.380 1.00 0.00 O ATOM 248 CB THR A 17 2.810 3.198 2.481 1.00 0.00 C ATOM 249 OG1 THR A 17 2.783 4.561 2.118 1.00 0.00 O ATOM 250 CG2 THR A 17 4.257 2.700 2.406 1.00 0.00 C ATOM 0 H THR A 17 1.579 0.539 2.837 1.00 0.00 H new ATOM 0 HA THR A 17 0.836 2.660 2.246 1.00 0.00 H new ATOM 0 HB THR A 17 2.480 3.101 3.515 1.00 0.00 H new ATOM 0 HG1 THR A 17 2.387 4.654 1.226 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.908 3.393 2.938 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.326 1.713 2.864 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.567 2.639 1.363 1.00 0.00 H new ATOM 258 N GLU A 18 0.652 1.636 -0.363 1.00 0.00 N ATOM 259 CA GLU A 18 0.290 1.673 -1.802 1.00 0.00 C ATOM 260 C GLU A 18 -1.115 2.232 -2.101 1.00 0.00 C ATOM 261 O GLU A 18 -1.617 2.063 -3.213 1.00 0.00 O ATOM 262 CB GLU A 18 0.472 0.293 -2.470 1.00 0.00 C ATOM 263 CG GLU A 18 1.903 -0.247 -2.553 1.00 0.00 C ATOM 264 CD GLU A 18 2.912 0.730 -3.171 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.563 1.569 -4.034 1.00 0.00 O ATOM 266 OE2 GLU A 18 4.073 0.771 -2.697 1.00 0.00 O ATOM 0 H GLU A 18 0.242 0.839 0.125 1.00 0.00 H new ATOM 0 HA GLU A 18 0.992 2.383 -2.240 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.134 -0.431 -1.926 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.070 0.349 -3.482 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.238 -0.511 -1.550 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.899 -1.166 -3.139 1.00 0.00 H new ATOM 273 N ARG A 19 -1.709 2.944 -1.137 1.00 0.00 N ATOM 274 CA ARG A 19 -2.968 3.715 -1.201 1.00 0.00 C ATOM 275 C ARG A 19 -4.230 2.908 -1.509 1.00 0.00 C ATOM 276 O ARG A 19 -4.925 3.131 -2.540 1.00 0.00 O ATOM 277 CB ARG A 19 -2.739 4.929 -2.096 1.00 0.00 C ATOM 278 CG ARG A 19 -2.593 4.802 -3.626 1.00 0.00 C ATOM 279 CD ARG A 19 -2.974 6.077 -4.395 1.00 0.00 C ATOM 280 NE ARG A 19 -3.806 5.779 -5.574 1.00 0.00 N ATOM 281 CZ ARG A 19 -4.102 6.618 -6.547 1.00 0.00 C ATOM 282 NH1 ARG A 19 -3.665 7.840 -6.572 1.00 0.00 N ATOM 283 NH2 ARG A 19 -4.860 6.242 -7.531 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.550 2.070 -0.660 1.00 0.00 O ATOM 0 H ARG A 19 -1.289 3.005 -0.209 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.207 4.058 -0.194 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.568 5.613 -1.915 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.836 5.420 -1.734 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -1.561 4.541 -3.862 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.218 3.979 -3.974 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.513 6.754 -3.732 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.068 6.595 -4.711 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.188 4.836 -5.644 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.068 8.184 -5.819 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.918 8.456 -7.344 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.231 5.292 -7.555 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.085 6.896 -8.280 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 7.930 2.318 3.153 1.00 0.00 O ATOM 300 C5' DT B 20 7.918 3.305 4.175 1.00 0.00 C ATOM 301 C4' DT B 20 8.435 4.674 3.714 1.00 0.00 C ATOM 302 O4' DT B 20 9.747 4.571 3.174 1.00 0.00 O ATOM 303 C3' DT B 20 7.563 5.355 2.654 1.00 0.00 C ATOM 304 O3' DT B 20 7.149 6.634 3.106 1.00 0.00 O ATOM 305 C2' DT B 20 8.554 5.571 1.525 1.00 0.00 C ATOM 306 C1' DT B 20 9.910 5.615 2.231 1.00 0.00 C ATOM 307 N1 DT B 20 11.059 5.470 1.277 1.00 0.00 N ATOM 308 C2 DT B 20 12.242 4.796 1.663 1.00 0.00 C ATOM 309 O2 DT B 20 12.455 4.248 2.746 1.00 0.00 O ATOM 310 N3 DT B 20 13.256 4.755 0.732 1.00 0.00 N ATOM 311 C4 DT B 20 13.230 5.307 -0.525 1.00 0.00 C ATOM 312 O4 DT B 20 14.189 5.134 -1.274 1.00 0.00 O ATOM 313 C5 DT B 20 12.019 6.047 -0.840 1.00 0.00 C ATOM 314 C7 DT B 20 11.890 6.762 -2.173 1.00 0.00 C ATOM 315 C6 DT B 20 10.999 6.116 0.053 1.00 0.00 C ATOM 0 H5' DT B 20 8.527 2.959 5.010 1.00 0.00 H new ATOM 0 H5'' DT B 20 6.900 3.417 4.548 1.00 0.00 H new ATOM 0 H4' DT B 20 8.416 5.284 4.617 1.00 0.00 H new ATOM 0 H3' DT B 20 6.672 4.781 2.399 1.00 0.00 H new ATOM 0 H2' DT B 20 8.510 4.763 0.794 1.00 0.00 H new ATOM 0 H2'' DT B 20 8.353 6.498 0.988 1.00 0.00 H new ATOM 0 HO5' DT B 20 7.591 1.471 3.512 1.00 0.00 H new ATOM 0 H1' DT B 20 10.169 6.562 2.705 1.00 0.00 H new ATOM 0 H3 DT B 20 14.110 4.267 1.003 1.00 0.00 H new ATOM 0 H71 DT B 20 10.842 6.791 -2.470 1.00 0.00 H new ATOM 0 H72 DT B 20 12.269 7.780 -2.078 1.00 0.00 H new ATOM 0 H73 DT B 20 12.467 6.229 -2.929 1.00 0.00 H new ATOM 0 H6 DT B 20 10.118 6.689 -0.197 1.00 0.00 H new ATOM 329 P DA B 21 5.616 6.979 3.409 1.00 0.00 P ATOM 330 OP1 DA B 21 5.676 8.010 4.475 1.00 0.00 O ATOM 331 OP2 DA B 21 4.850 5.741 3.633 1.00 0.00 O ATOM 332 O5' DA B 21 5.127 7.629 2.033 1.00 0.00 O ATOM 333 C5' DA B 21 5.440 8.976 1.710 1.00 0.00 C ATOM 334 C4' DA B 21 5.289 9.292 0.219 1.00 0.00 C ATOM 335 O4' DA B 21 6.254 8.577 -0.550 1.00 0.00 O ATOM 336 C3' DA B 21 3.878 9.032 -0.317 1.00 0.00 C ATOM 337 O3' DA B 21 3.318 10.258 -0.764 1.00 0.00 O ATOM 338 C2' DA B 21 4.110 8.039 -1.447 1.00 0.00 C ATOM 339 C1' DA B 21 5.609 7.696 -1.454 1.00 0.00 C ATOM 340 N9 DA B 21 5.848 6.286 -1.056 1.00 0.00 N ATOM 341 C8 DA B 21 5.004 5.481 -0.335 1.00 0.00 C ATOM 342 N7 DA B 21 5.354 4.224 -0.298 1.00 0.00 N ATOM 343 C5 DA B 21 6.566 4.217 -0.988 1.00 0.00 C ATOM 344 C6 DA B 21 7.521 3.214 -1.267 1.00 0.00 C ATOM 345 N6 DA B 21 7.407 1.963 -0.867 1.00 0.00 N ATOM 346 N1 DA B 21 8.655 3.498 -1.908 1.00 0.00 N ATOM 347 C2 DA B 21 8.821 4.744 -2.332 1.00 0.00 C ATOM 348 N3 DA B 21 8.014 5.791 -2.161 1.00 0.00 N ATOM 349 C4 DA B 21 6.888 5.464 -1.455 1.00 0.00 C ATOM 0 H5' DA B 21 6.464 9.187 2.017 1.00 0.00 H new ATOM 0 H5'' DA B 21 4.792 9.640 2.282 1.00 0.00 H new ATOM 0 H4' DA B 21 5.467 10.362 0.116 1.00 0.00 H new ATOM 0 H3' DA B 21 3.174 8.637 0.416 1.00 0.00 H new ATOM 0 H2' DA B 21 3.511 7.141 -1.298 1.00 0.00 H new ATOM 0 H2'' DA B 21 3.809 8.468 -2.403 1.00 0.00 H new ATOM 0 H1' DA B 21 6.006 7.813 -2.462 1.00 0.00 H new ATOM 0 H8 DA B 21 4.122 5.856 0.162 1.00 0.00 H new ATOM 0 H61 DA B 21 8.132 1.285 -1.101 1.00 0.00 H new ATOM 0 H62 DA B 21 6.594 1.673 -0.324 1.00 0.00 H new ATOM 0 H2 DA B 21 9.727 4.935 -2.888 1.00 0.00 H new ATOM 361 P DC B 22 1.790 10.402 -1.212 1.00 0.00 P ATOM 362 OP1 DC B 22 1.642 9.787 -2.548 1.00 0.00 O ATOM 363 OP2 DC B 22 1.502 11.849 -1.084 1.00 0.00 O ATOM 364 O5' DC B 22 0.906 9.580 -0.140 1.00 0.00 O ATOM 365 C5' DC B 22 0.161 10.214 0.902 1.00 0.00 C ATOM 366 C4' DC B 22 -0.897 9.326 1.609 1.00 0.00 C ATOM 367 O4' DC B 22 -1.833 8.768 0.696 1.00 0.00 O ATOM 368 C3' DC B 22 -0.375 8.147 2.448 1.00 0.00 C ATOM 369 O3' DC B 22 -0.443 8.366 3.870 1.00 0.00 O ATOM 370 C2' DC B 22 -1.131 6.930 1.891 1.00 0.00 C ATOM 371 C1' DC B 22 -1.555 7.390 0.490 1.00 0.00 C ATOM 372 N1 DC B 22 -0.597 7.191 -0.651 1.00 0.00 N ATOM 373 C2 DC B 22 -0.941 7.738 -1.900 1.00 0.00 C ATOM 374 O2 DC B 22 -1.958 8.409 -2.079 1.00 0.00 O ATOM 375 N3 DC B 22 -0.230 7.460 -3.019 1.00 0.00 N ATOM 376 C4 DC B 22 0.809 6.668 -2.917 1.00 0.00 C ATOM 377 N4 DC B 22 1.439 6.377 -4.013 1.00 0.00 N ATOM 378 C5 DC B 22 1.193 6.050 -1.711 1.00 0.00 C ATOM 379 C6 DC B 22 0.472 6.322 -0.596 1.00 0.00 C ATOM 0 H5' DC B 22 -0.343 11.085 0.484 1.00 0.00 H new ATOM 0 H5'' DC B 22 0.861 10.580 1.653 1.00 0.00 H new ATOM 0 H4' DC B 22 -1.344 10.050 2.290 1.00 0.00 H new ATOM 0 H3' DC B 22 0.700 7.992 2.351 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.495 6.046 1.849 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.992 6.674 2.508 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.383 6.770 0.145 1.00 0.00 H new ATOM 0 H41 DC B 22 2.254 5.764 -3.985 1.00 0.00 H new ATOM 0 H42 DC B 22 1.119 6.761 -4.902 1.00 0.00 H new ATOM 0 H5 DC B 22 2.038 5.378 -1.676 1.00 0.00 H new ATOM 0 H6 DC B 22 0.736 5.855 0.341 1.00 0.00 H new ATOM 391 P DG B 23 -1.749 8.476 4.824 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.915 8.961 4.050 1.00 0.00 O ATOM 393 OP2 DG B 23 -1.326 9.263 6.000 1.00 0.00 O ATOM 394 O5' DG B 23 -2.085 7.031 5.436 1.00 0.00 O ATOM 395 C5' DG B 23 -3.107 6.192 4.914 1.00 0.00 C ATOM 396 C4' DG B 23 -2.681 4.716 4.842 1.00 0.00 C ATOM 397 O4' DG B 23 -1.331 4.654 4.413 1.00 0.00 O ATOM 398 C3' DG B 23 -2.766 3.866 6.123 1.00 0.00 C ATOM 399 O3' DG B 23 -4.018 3.226 6.383 1.00 0.00 O ATOM 400 C2' DG B 23 -1.716 2.790 5.836 1.00 0.00 C ATOM 401 C1' DG B 23 -0.723 3.465 4.869 1.00 0.00 C ATOM 402 N9 DG B 23 0.617 3.654 5.527 1.00 0.00 N ATOM 403 C8 DG B 23 1.349 2.664 6.133 1.00 0.00 C ATOM 404 N7 DG B 23 2.530 3.002 6.560 1.00 0.00 N ATOM 405 C5 DG B 23 2.587 4.360 6.264 1.00 0.00 C ATOM 406 C6 DG B 23 3.626 5.318 6.537 1.00 0.00 C ATOM 407 O6 DG B 23 4.726 5.149 7.078 1.00 0.00 O ATOM 408 N1 DG B 23 3.305 6.599 6.153 1.00 0.00 N ATOM 409 C2 DG B 23 2.162 6.909 5.510 1.00 0.00 C ATOM 410 N2 DG B 23 1.983 8.173 5.252 1.00 0.00 N ATOM 411 N3 DG B 23 1.156 6.073 5.279 1.00 0.00 N ATOM 412 C4 DG B 23 1.420 4.784 5.657 1.00 0.00 C ATOM 0 H5' DG B 23 -3.381 6.536 3.917 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.997 6.279 5.537 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.414 4.285 4.160 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.625 4.494 7.002 1.00 0.00 H new ATOM 0 H2' DG B 23 -1.220 2.466 6.751 1.00 0.00 H new ATOM 0 H2'' DG B 23 -2.167 1.905 5.387 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.507 2.843 4.000 1.00 0.00 H new ATOM 0 H8 DG B 23 0.966 1.661 6.249 1.00 0.00 H new ATOM 0 H1 DG B 23 3.963 7.349 6.365 1.00 0.00 H new ATOM 0 H21 DG B 23 1.140 8.480 4.767 1.00 0.00 H new ATOM 0 H22 DG B 23 2.686 8.856 5.535 1.00 0.00 H new ATOM 424 P DC B 24 -5.385 4.036 6.580 1.00 0.00 P ATOM 425 OP1 DC B 24 -5.103 5.162 7.507 1.00 0.00 O ATOM 426 OP2 DC B 24 -6.468 3.094 6.940 1.00 0.00 O ATOM 427 O5' DC B 24 -5.658 4.563 5.105 1.00 0.00 O ATOM 428 C5' DC B 24 -6.536 5.628 4.749 1.00 0.00 C ATOM 429 C4' DC B 24 -6.405 5.927 3.236 1.00 0.00 C ATOM 430 O4' DC B 24 -5.654 4.924 2.554 1.00 0.00 O ATOM 431 C3' DC B 24 -7.720 6.011 2.452 1.00 0.00 C ATOM 432 O3' DC B 24 -8.383 7.261 2.522 1.00 0.00 O ATOM 433 C2' DC B 24 -7.172 5.748 1.048 1.00 0.00 C ATOM 434 C1' DC B 24 -6.244 4.577 1.312 1.00 0.00 C ATOM 435 N1 DC B 24 -7.009 3.276 1.203 1.00 0.00 N ATOM 436 C2 DC B 24 -7.577 2.574 2.287 1.00 0.00 C ATOM 437 O2 DC B 24 -7.570 2.980 3.445 1.00 0.00 O ATOM 438 N3 DC B 24 -8.257 1.411 2.101 1.00 0.00 N ATOM 439 C4 DC B 24 -8.345 0.929 0.885 1.00 0.00 C ATOM 440 N4 DC B 24 -9.078 -0.134 0.740 1.00 0.00 N ATOM 441 C5 DC B 24 -7.900 1.628 -0.256 1.00 0.00 C ATOM 442 C6 DC B 24 -7.238 2.791 -0.062 1.00 0.00 C ATOM 0 H5' DC B 24 -6.296 6.520 5.328 1.00 0.00 H new ATOM 0 H5'' DC B 24 -7.565 5.360 4.989 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.922 6.904 3.250 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.491 5.335 2.820 1.00 0.00 H new ATOM 0 H2' DC B 24 -7.960 5.497 0.338 1.00 0.00 H new ATOM 0 H2'' DC B 24 -6.642 6.611 0.644 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.444 4.398 0.593 1.00 0.00 H new ATOM 0 H41 DC B 24 -9.186 -0.557 -0.182 1.00 0.00 H new ATOM 0 H42 DC B 24 -9.545 -0.545 1.548 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.082 1.248 -1.250 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.883 3.348 -0.916 1.00 0.00 H new ATOM 454 P DC B 25 -9.974 7.313 2.672 1.00 0.00 P ATOM 455 OP1 DC B 25 -10.411 8.668 2.287 1.00 0.00 O ATOM 456 OP2 DC B 25 -10.301 6.831 4.030 1.00 0.00 O ATOM 457 O5' DC B 25 -10.557 6.257 1.619 1.00 0.00 O ATOM 458 C5' DC B 25 -11.794 5.597 1.864 1.00 0.00 C ATOM 459 C4' DC B 25 -12.080 4.451 0.887 1.00 0.00 C ATOM 460 O4' DC B 25 -12.411 4.919 -0.416 1.00 0.00 O ATOM 461 C3' DC B 25 -10.901 3.467 0.748 1.00 0.00 C ATOM 462 O3' DC B 25 -11.269 2.156 1.162 1.00 0.00 O ATOM 463 C2' DC B 25 -10.632 3.484 -0.751 1.00 0.00 C ATOM 464 C1' DC B 25 -11.965 3.936 -1.337 1.00 0.00 C ATOM 465 N1 DC B 25 -11.801 4.454 -2.723 1.00 0.00 N ATOM 466 C2 DC B 25 -11.797 3.546 -3.794 1.00 0.00 C ATOM 467 O2 DC B 25 -11.930 2.330 -3.604 1.00 0.00 O ATOM 468 N3 DC B 25 -11.593 3.974 -5.067 1.00 0.00 N ATOM 469 C4 DC B 25 -11.414 5.267 -5.271 1.00 0.00 C ATOM 470 N4 DC B 25 -11.171 5.640 -6.492 1.00 0.00 N ATOM 471 C5 DC B 25 -11.355 6.224 -4.226 1.00 0.00 C ATOM 472 C6 DC B 25 -11.552 5.786 -2.956 1.00 0.00 C ATOM 0 H5' DC B 25 -12.603 6.325 1.804 1.00 0.00 H new ATOM 0 H5'' DC B 25 -11.792 5.205 2.881 1.00 0.00 H new ATOM 0 H4' DC B 25 -12.933 3.931 1.324 1.00 0.00 H new ATOM 0 H3' DC B 25 -10.042 3.743 1.360 1.00 0.00 H new ATOM 0 H2' DC B 25 -9.825 4.171 -1.008 1.00 0.00 H new ATOM 0 H2'' DC B 25 -10.343 2.500 -1.120 1.00 0.00 H new ATOM 0 HO3' DC B 25 -10.462 1.641 1.373 1.00 0.00 H new ATOM 0 H1' DC B 25 -12.691 3.130 -1.448 1.00 0.00 H new ATOM 0 H41 DC B 25 -11.025 6.627 -6.704 1.00 0.00 H new ATOM 0 H42 DC B 25 -11.126 4.946 -7.238 1.00 0.00 H new ATOM 0 H5 DC B 25 -11.160 7.266 -4.433 1.00 0.00 H new ATOM 0 H6 DC B 25 -11.513 6.482 -2.131 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.157 -3.664 0.115 1.00 0.00 ZN