USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=5 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 Set 1.1: A 11 HIS : no HD1:sc= -4.26! C(o=-4.3!,f=-6.3!) USER MOD Set 1.2: B 20 DT C7 :methyl 150:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= -0.772 (180deg=-1.81!) 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+ 165:sc=-0.00216 (180deg=-0.0993) USER MOD Single : A 17 THR OG1 : rot -33:sc= 1 USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot -146:sc= 0.303 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -5.769 -12.120 6.414 1.00 0.00 N ATOM 2 CA LYS A 1 -6.052 -11.867 4.978 1.00 0.00 C ATOM 3 C LYS A 1 -4.772 -11.559 4.193 1.00 0.00 C ATOM 4 O LYS A 1 -4.556 -12.163 3.143 1.00 0.00 O ATOM 5 CB LYS A 1 -7.102 -10.760 4.774 1.00 0.00 C ATOM 6 CG LYS A 1 -7.704 -10.787 3.355 1.00 0.00 C ATOM 7 CD LYS A 1 -8.803 -11.842 3.180 1.00 0.00 C ATOM 8 CE LYS A 1 -10.192 -11.212 3.314 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.598 -10.549 2.057 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.659 -12.325 6.912 1.00 0.00 H new ATOM 0 H2 LYS A 1 -5.127 -12.933 6.503 1.00 0.00 H new ATOM 0 H3 LYS A 1 -5.323 -11.279 6.833 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.475 -12.790 4.581 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -7.899 -10.877 5.508 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.643 -9.788 4.954 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.114 -9.804 3.124 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -6.909 -10.978 2.634 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.707 -12.315 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.682 -12.627 3.927 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.920 -11.980 3.575 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.189 -10.486 4.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -11.543 -10.130 2.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.915 -9.801 1.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -10.623 -11.249 1.288 1.00 0.00 H new ATOM 25 N GLY A 2 -3.938 -10.618 4.652 1.00 0.00 N ATOM 26 CA GLY A 2 -2.642 -10.285 4.059 1.00 0.00 C ATOM 27 C GLY A 2 -2.323 -8.790 4.043 1.00 0.00 C ATOM 28 O GLY A 2 -2.424 -8.117 5.071 1.00 0.00 O ATOM 0 H GLY A 2 -4.155 -10.051 5.472 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.859 -10.806 4.610 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.616 -10.661 3.036 1.00 0.00 H new ATOM 32 N CYS A 3 -1.932 -8.277 2.866 1.00 0.00 N ATOM 33 CA CYS A 3 -1.727 -6.844 2.651 1.00 0.00 C ATOM 34 C CYS A 3 -2.980 -6.054 3.066 1.00 0.00 C ATOM 35 O CYS A 3 -4.117 -6.535 3.002 1.00 0.00 O ATOM 36 CB CYS A 3 -1.392 -6.562 1.173 1.00 0.00 C ATOM 37 SG CYS A 3 -0.024 -5.383 0.944 1.00 0.00 S ATOM 0 H CYS A 3 -1.750 -8.847 2.040 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.888 -6.522 3.268 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.136 -7.501 0.682 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.281 -6.174 0.676 1.00 0.00 H new ATOM 42 N TRP A 4 -2.768 -4.802 3.428 1.00 0.00 N ATOM 43 CA TRP A 4 -3.825 -3.854 3.764 1.00 0.00 C ATOM 44 C TRP A 4 -4.773 -3.589 2.585 1.00 0.00 C ATOM 45 O TRP A 4 -5.987 -3.762 2.722 1.00 0.00 O ATOM 46 CB TRP A 4 -3.111 -2.585 4.199 1.00 0.00 C ATOM 47 CG TRP A 4 -3.830 -1.295 4.064 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.074 -0.972 4.482 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.274 -0.101 3.468 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.328 0.350 4.162 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.236 0.939 3.559 1.00 0.00 C ATOM 52 CE3 TRP A 4 -2.020 0.205 2.905 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.955 2.227 3.108 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.756 1.485 2.411 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.723 2.496 2.495 1.00 0.00 C ATOM 0 H TRP A 4 -1.833 -4.402 3.500 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.464 -4.251 4.553 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.832 -2.702 5.246 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.185 -2.512 3.628 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -5.759 -1.638 4.985 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.210 0.828 4.348 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.256 -0.556 2.855 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.683 3.015 3.230 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.798 1.697 1.960 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.520 3.476 2.090 1.00 0.00 H new ATOM 66 N LYS A 5 -4.218 -3.219 1.425 1.00 0.00 N ATOM 67 CA LYS A 5 -4.971 -2.851 0.215 1.00 0.00 C ATOM 68 C LYS A 5 -4.851 -3.882 -0.908 1.00 0.00 C ATOM 69 O LYS A 5 -5.810 -4.060 -1.655 1.00 0.00 O ATOM 70 CB LYS A 5 -4.564 -1.424 -0.206 1.00 0.00 C ATOM 71 CG LYS A 5 -3.170 -1.303 -0.846 1.00 0.00 C ATOM 72 CD LYS A 5 -3.153 -1.536 -2.371 1.00 0.00 C ATOM 73 CE LYS A 5 -3.668 -0.314 -3.122 1.00 0.00 C ATOM 74 NZ LYS A 5 -4.526 -0.664 -4.277 1.00 0.00 N ATOM 0 H LYS A 5 -3.208 -3.165 1.296 1.00 0.00 H new ATOM 0 HA LYS A 5 -6.036 -2.852 0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.304 -1.045 -0.911 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.601 -0.779 0.672 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.771 -0.310 -0.637 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.501 -2.022 -0.372 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.138 -1.764 -2.695 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.768 -2.402 -2.616 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.232 0.317 -2.435 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.820 0.275 -3.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -4.846 0.206 -4.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -3.983 -1.242 -4.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.352 -1.202 -3.945 1.00 0.00 H new ATOM 88 N CYS A 6 -3.695 -4.546 -1.025 1.00 0.00 N ATOM 89 CA CYS A 6 -3.371 -5.426 -2.138 1.00 0.00 C ATOM 90 C CYS A 6 -4.170 -6.730 -2.017 1.00 0.00 C ATOM 91 O CYS A 6 -5.133 -6.951 -2.752 1.00 0.00 O ATOM 92 CB CYS A 6 -1.846 -5.635 -2.215 1.00 0.00 C ATOM 93 SG CYS A 6 -0.934 -4.147 -1.727 1.00 0.00 S ATOM 0 H CYS A 6 -2.949 -4.481 -0.332 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.664 -4.972 -3.084 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.560 -6.464 -1.568 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.569 -5.914 -3.232 1.00 0.00 H new ATOM 98 N GLY A 7 -3.828 -7.532 -1.005 1.00 0.00 N ATOM 99 CA GLY A 7 -4.523 -8.770 -0.648 1.00 0.00 C ATOM 100 C GLY A 7 -3.739 -10.063 -0.859 1.00 0.00 C ATOM 101 O GLY A 7 -4.331 -11.062 -1.261 1.00 0.00 O ATOM 0 H GLY A 7 -3.036 -7.331 -0.394 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.812 -8.711 0.401 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.443 -8.827 -1.230 1.00 0.00 H new ATOM 105 N LYS A 8 -2.410 -10.048 -0.668 1.00 0.00 N ATOM 106 CA LYS A 8 -1.494 -11.150 -1.062 1.00 0.00 C ATOM 107 C LYS A 8 -0.523 -11.655 0.020 1.00 0.00 C ATOM 108 O LYS A 8 0.399 -12.421 -0.275 1.00 0.00 O ATOM 109 CB LYS A 8 -0.672 -10.717 -2.282 1.00 0.00 C ATOM 110 CG LYS A 8 -1.485 -10.147 -3.459 1.00 0.00 C ATOM 111 CD LYS A 8 -0.587 -9.671 -4.612 1.00 0.00 C ATOM 112 CE LYS A 8 -0.050 -8.244 -4.452 1.00 0.00 C ATOM 113 NZ LYS A 8 0.866 -8.101 -3.290 1.00 0.00 N ATOM 0 H LYS A 8 -1.927 -9.263 -0.230 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.158 -11.989 -1.270 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.050 -9.965 -1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.102 -11.575 -2.638 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.171 -10.910 -3.827 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.094 -9.314 -3.108 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.257 -10.355 -4.705 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -1.150 -9.731 -5.543 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.476 -7.954 -5.362 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.888 -7.556 -4.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.532 -7.322 -3.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.312 -7.895 -2.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.396 -8.986 -3.155 1.00 0.00 H new ATOM 127 N GLU A 9 -0.709 -11.204 1.260 1.00 0.00 N ATOM 128 CA GLU A 9 0.151 -11.518 2.422 1.00 0.00 C ATOM 129 C GLU A 9 1.642 -11.145 2.258 1.00 0.00 C ATOM 130 O GLU A 9 2.497 -11.671 2.968 1.00 0.00 O ATOM 131 CB GLU A 9 -0.037 -12.987 2.838 1.00 0.00 C ATOM 132 CG GLU A 9 -1.492 -13.404 3.102 1.00 0.00 C ATOM 133 CD GLU A 9 -1.663 -14.910 3.312 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.693 -15.680 3.095 1.00 0.00 O ATOM 135 OE2 GLU A 9 -2.760 -15.328 3.735 1.00 0.00 O ATOM 0 H GLU A 9 -1.486 -10.589 1.501 1.00 0.00 H new ATOM 0 HA GLU A 9 -0.188 -10.867 3.228 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.372 -13.626 2.056 1.00 0.00 H new ATOM 0 HB3 GLU A 9 0.548 -13.172 3.739 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.859 -12.878 3.983 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.111 -13.089 2.262 1.00 0.00 H new ATOM 142 N GLY A 10 1.974 -10.239 1.332 1.00 0.00 N ATOM 143 CA GLY A 10 3.359 -9.921 0.979 1.00 0.00 C ATOM 144 C GLY A 10 4.049 -9.071 2.041 1.00 0.00 C ATOM 145 O GLY A 10 5.246 -9.246 2.287 1.00 0.00 O ATOM 0 H GLY A 10 1.285 -9.704 0.804 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.917 -10.847 0.839 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.376 -9.392 0.026 1.00 0.00 H new ATOM 149 N HIS A 11 3.297 -8.175 2.686 1.00 0.00 N ATOM 150 CA HIS A 11 3.728 -7.377 3.836 1.00 0.00 C ATOM 151 C HIS A 11 2.524 -6.738 4.560 1.00 0.00 C ATOM 152 O HIS A 11 1.377 -7.161 4.402 1.00 0.00 O ATOM 153 CB HIS A 11 4.741 -6.305 3.376 1.00 0.00 C ATOM 154 CG HIS A 11 4.269 -5.546 2.168 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.927 -5.419 0.964 1.00 0.00 N ATOM 156 CD2 HIS A 11 3.065 -4.913 2.037 1.00 0.00 C ATOM 157 CE1 HIS A 11 4.131 -4.726 0.137 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.955 -4.472 0.728 1.00 0.00 N ATOM 0 H HIS A 11 2.335 -7.978 2.411 1.00 0.00 H new ATOM 0 HA HIS A 11 4.218 -8.035 4.554 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.921 -5.606 4.193 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.694 -6.784 3.151 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.329 -4.780 2.816 1.00 0.00 H new ATOM 0 HE1 HIS A 11 4.399 -4.417 -0.862 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.138 -4.038 0.298 1.00 0.00 H new ATOM 166 N GLN A 12 2.805 -5.693 5.337 1.00 0.00 N ATOM 167 CA GLN A 12 1.892 -4.850 6.092 1.00 0.00 C ATOM 168 C GLN A 12 1.957 -3.370 5.673 1.00 0.00 C ATOM 169 O GLN A 12 2.786 -3.017 4.841 1.00 0.00 O ATOM 170 CB GLN A 12 2.262 -5.054 7.559 1.00 0.00 C ATOM 171 CG GLN A 12 1.188 -5.833 8.318 1.00 0.00 C ATOM 172 CD GLN A 12 1.555 -5.917 9.786 1.00 0.00 C ATOM 173 OE1 GLN A 12 2.082 -6.912 10.278 1.00 0.00 O ATOM 174 NE2 GLN A 12 1.322 -4.869 10.535 1.00 0.00 N ATOM 0 H GLN A 12 3.771 -5.390 5.462 1.00 0.00 H new ATOM 0 HA GLN A 12 0.857 -5.131 5.900 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.210 -5.588 7.623 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.410 -4.084 8.034 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.221 -5.343 8.203 1.00 0.00 H new ATOM 0 HG3 GLN A 12 1.089 -6.835 7.901 1.00 0.00 H new ATOM 0 HE21 GLN A 12 0.885 -4.041 10.131 1.00 0.00 H new ATOM 0 HE22 GLN A 12 1.578 -4.881 11.522 1.00 0.00 H new ATOM 183 N MET A 13 1.107 -2.487 6.225 1.00 0.00 N ATOM 184 CA MET A 13 0.951 -1.101 5.735 1.00 0.00 C ATOM 185 C MET A 13 2.258 -0.330 5.632 1.00 0.00 C ATOM 186 O MET A 13 2.435 0.374 4.643 1.00 0.00 O ATOM 187 CB MET A 13 -0.017 -0.280 6.594 1.00 0.00 C ATOM 188 CG MET A 13 -1.461 -0.742 6.526 1.00 0.00 C ATOM 189 SD MET A 13 -2.743 0.387 7.120 1.00 0.00 S ATOM 190 CE MET A 13 -2.191 0.797 8.793 1.00 0.00 C ATOM 0 H MET A 13 0.509 -2.710 7.021 1.00 0.00 H new ATOM 0 HA MET A 13 0.545 -1.229 4.731 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.315 -0.318 7.631 1.00 0.00 H new ATOM 0 HB3 MET A 13 0.033 0.763 6.281 1.00 0.00 H new ATOM 0 HG2 MET A 13 -1.685 -0.985 5.487 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.542 -1.668 7.095 1.00 0.00 H new ATOM 0 HE1 MET A 13 -2.902 1.484 9.253 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.129 -0.114 9.389 1.00 0.00 H new ATOM 0 HE3 MET A 13 -1.209 1.268 8.747 1.00 0.00 H new ATOM 200 N LYS A 14 3.169 -0.492 6.599 1.00 0.00 N ATOM 201 CA LYS A 14 4.475 0.184 6.621 1.00 0.00 C ATOM 202 C LYS A 14 5.381 -0.203 5.455 1.00 0.00 C ATOM 203 O LYS A 14 6.257 0.582 5.095 1.00 0.00 O ATOM 204 CB LYS A 14 5.148 -0.090 7.973 1.00 0.00 C ATOM 205 CG LYS A 14 4.656 0.908 9.038 1.00 0.00 C ATOM 206 CD LYS A 14 4.649 0.334 10.469 1.00 0.00 C ATOM 207 CE LYS A 14 3.250 0.304 11.114 1.00 0.00 C ATOM 208 NZ LYS A 14 2.274 -0.488 10.331 1.00 0.00 N ATOM 0 H LYS A 14 3.019 -1.105 7.400 1.00 0.00 H new ATOM 0 HA LYS A 14 4.302 1.253 6.499 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.930 -1.109 8.294 1.00 0.00 H new ATOM 0 HB3 LYS A 14 6.230 -0.014 7.868 1.00 0.00 H new ATOM 0 HG2 LYS A 14 5.291 1.793 9.014 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.648 1.232 8.781 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.052 -0.679 10.447 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.315 0.929 11.094 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.327 -0.113 12.118 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.882 1.324 11.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.439 -0.689 10.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.984 0.051 9.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.712 -1.383 10.034 1.00 0.00 H new ATOM 222 N ASP A 15 5.164 -1.379 4.870 1.00 0.00 N ATOM 223 CA ASP A 15 5.899 -1.881 3.703 1.00 0.00 C ATOM 224 C ASP A 15 5.071 -1.861 2.409 1.00 0.00 C ATOM 225 O ASP A 15 5.619 -2.007 1.318 1.00 0.00 O ATOM 226 CB ASP A 15 6.398 -3.283 4.050 1.00 0.00 C ATOM 227 CG ASP A 15 7.822 -3.309 4.597 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.315 -2.316 5.186 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.493 -4.348 4.445 1.00 0.00 O ATOM 0 H ASP A 15 4.452 -2.030 5.202 1.00 0.00 H new ATOM 0 HA ASP A 15 6.739 -1.219 3.491 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.727 -3.726 4.786 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.349 -3.908 3.158 1.00 0.00 H new ATOM 234 N CYS A 16 3.760 -1.641 2.529 1.00 0.00 N ATOM 235 CA CYS A 16 2.816 -1.465 1.437 1.00 0.00 C ATOM 236 C CYS A 16 2.816 -0.007 0.973 1.00 0.00 C ATOM 237 O CYS A 16 3.402 0.347 -0.053 1.00 0.00 O ATOM 238 CB CYS A 16 1.456 -2.011 1.905 1.00 0.00 C ATOM 239 SG CYS A 16 0.221 -2.122 0.595 1.00 0.00 S ATOM 0 H CYS A 16 3.310 -1.578 3.442 1.00 0.00 H new ATOM 0 HA CYS A 16 3.094 -2.030 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.603 -3.001 2.337 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.072 -1.370 2.699 1.00 0.00 H new ATOM 244 N THR A 17 2.231 0.866 1.792 1.00 0.00 N ATOM 245 CA THR A 17 2.024 2.298 1.513 1.00 0.00 C ATOM 246 C THR A 17 1.243 2.567 0.228 1.00 0.00 C ATOM 247 O THR A 17 1.319 3.669 -0.300 1.00 0.00 O ATOM 248 CB THR A 17 3.339 3.112 1.570 1.00 0.00 C ATOM 249 OG1 THR A 17 4.155 2.976 0.422 1.00 0.00 O ATOM 250 CG2 THR A 17 4.204 2.642 2.725 1.00 0.00 C ATOM 0 H THR A 17 1.872 0.590 2.706 1.00 0.00 H new ATOM 0 HA THR A 17 1.391 2.654 2.326 1.00 0.00 H new ATOM 0 HB THR A 17 3.009 4.146 1.667 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.054 2.073 0.054 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.125 3.225 2.751 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.664 2.776 3.662 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.446 1.587 2.593 1.00 0.00 H new ATOM 258 N GLU A 18 0.491 1.598 -0.309 1.00 0.00 N ATOM 259 CA GLU A 18 0.022 1.689 -1.701 1.00 0.00 C ATOM 260 C GLU A 18 -1.295 2.472 -1.942 1.00 0.00 C ATOM 261 O GLU A 18 -1.716 2.590 -3.098 1.00 0.00 O ATOM 262 CB GLU A 18 -0.110 0.281 -2.310 1.00 0.00 C ATOM 263 CG GLU A 18 1.195 -0.463 -2.583 1.00 0.00 C ATOM 264 CD GLU A 18 2.087 0.165 -3.658 1.00 0.00 C ATOM 265 OE1 GLU A 18 1.682 1.149 -4.319 1.00 0.00 O ATOM 266 OE2 GLU A 18 3.214 -0.336 -3.895 1.00 0.00 O ATOM 0 H GLU A 18 0.198 0.756 0.187 1.00 0.00 H new ATOM 0 HA GLU A 18 0.793 2.279 -2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.716 -0.327 -1.638 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.659 0.364 -3.248 1.00 0.00 H new ATOM 0 HG2 GLU A 18 1.761 -0.525 -1.654 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.958 -1.484 -2.881 1.00 0.00 H new ATOM 273 N ARG A 19 -1.946 3.017 -0.894 1.00 0.00 N ATOM 274 CA ARG A 19 -3.323 3.564 -0.888 1.00 0.00 C ATOM 275 C ARG A 19 -4.369 2.483 -1.164 1.00 0.00 C ATOM 276 O ARG A 19 -4.968 2.469 -2.279 1.00 0.00 O ATOM 277 CB ARG A 19 -3.415 4.783 -1.827 1.00 0.00 C ATOM 278 CG ARG A 19 -4.736 5.545 -1.757 1.00 0.00 C ATOM 279 CD ARG A 19 -4.901 6.508 -2.951 1.00 0.00 C ATOM 280 NE ARG A 19 -4.479 7.889 -2.653 1.00 0.00 N ATOM 281 CZ ARG A 19 -5.228 8.821 -2.094 1.00 0.00 C ATOM 282 NH1 ARG A 19 -6.402 8.578 -1.587 1.00 0.00 N ATOM 283 NH2 ARG A 19 -4.811 10.048 -2.046 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.641 1.697 -0.270 1.00 0.00 O ATOM 0 H ARG A 19 -1.503 3.093 0.022 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.557 3.924 0.114 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.602 5.469 -1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.259 4.447 -2.852 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.565 4.837 -1.743 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.782 6.109 -0.825 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.321 6.133 -3.794 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.946 6.514 -3.261 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.524 8.147 -2.901 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.782 7.632 -1.611 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -6.942 9.334 -1.166 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.903 10.294 -2.441 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -5.391 10.767 -1.614 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 8.181 0.987 2.626 1.00 0.00 O ATOM 300 C5' DT B 20 9.188 1.602 1.831 1.00 0.00 C ATOM 301 C4' DT B 20 9.032 1.350 0.321 1.00 0.00 C ATOM 302 O4' DT B 20 9.212 -0.019 0.000 1.00 0.00 O ATOM 303 C3' DT B 20 7.685 1.798 -0.280 1.00 0.00 C ATOM 304 O3' DT B 20 7.889 2.641 -1.412 1.00 0.00 O ATOM 305 C2' DT B 20 7.078 0.481 -0.744 1.00 0.00 C ATOM 306 C1' DT B 20 8.328 -0.332 -1.067 1.00 0.00 C ATOM 307 N1 DT B 20 8.065 -1.795 -1.170 1.00 0.00 N ATOM 308 C2 DT B 20 7.614 -2.302 -2.396 1.00 0.00 C ATOM 309 O2 DT B 20 7.481 -1.618 -3.410 1.00 0.00 O ATOM 310 N3 DT B 20 7.362 -3.656 -2.459 1.00 0.00 N ATOM 311 C4 DT B 20 7.643 -4.561 -1.463 1.00 0.00 C ATOM 312 O4 DT B 20 7.450 -5.757 -1.677 1.00 0.00 O ATOM 313 C5 DT B 20 8.156 -3.983 -0.223 1.00 0.00 C ATOM 314 C7 DT B 20 8.534 -4.883 0.944 1.00 0.00 C ATOM 315 C6 DT B 20 8.326 -2.640 -0.111 1.00 0.00 C ATOM 0 H5' DT B 20 10.164 1.236 2.151 1.00 0.00 H new ATOM 0 H5'' DT B 20 9.175 2.677 2.013 1.00 0.00 H new ATOM 0 H4' DT B 20 9.813 1.969 -0.121 1.00 0.00 H new ATOM 0 H3' DT B 20 7.071 2.359 0.424 1.00 0.00 H new ATOM 0 H2' DT B 20 6.473 0.012 0.032 1.00 0.00 H new ATOM 0 H2'' DT B 20 6.436 0.610 -1.615 1.00 0.00 H new ATOM 0 HO5' DT B 20 8.343 1.187 3.572 1.00 0.00 H new ATOM 0 H1' DT B 20 8.737 -0.082 -2.046 1.00 0.00 H new ATOM 0 H3 DT B 20 6.933 -4.015 -3.312 1.00 0.00 H new ATOM 0 H71 DT B 20 9.336 -4.418 1.517 1.00 0.00 H new ATOM 0 H72 DT B 20 7.666 -5.029 1.587 1.00 0.00 H new ATOM 0 H73 DT B 20 8.871 -5.848 0.565 1.00 0.00 H new ATOM 0 H6 DT B 20 8.672 -2.226 0.825 1.00 0.00 H new ATOM 329 P DA B 21 8.379 4.155 -1.269 1.00 0.00 P ATOM 330 OP1 DA B 21 9.412 4.376 -2.310 1.00 0.00 O ATOM 331 OP2 DA B 21 8.731 4.409 0.141 1.00 0.00 O ATOM 332 O5' DA B 21 7.100 5.055 -1.573 1.00 0.00 O ATOM 333 C5' DA B 21 7.129 6.469 -1.446 1.00 0.00 C ATOM 334 C4' DA B 21 5.778 7.157 -1.698 1.00 0.00 C ATOM 335 O4' DA B 21 5.328 7.028 -3.045 1.00 0.00 O ATOM 336 C3' DA B 21 4.658 6.645 -0.787 1.00 0.00 C ATOM 337 O3' DA B 21 4.300 7.537 0.271 1.00 0.00 O ATOM 338 C2' DA B 21 3.542 6.268 -1.756 1.00 0.00 C ATOM 339 C1' DA B 21 4.260 6.089 -3.103 1.00 0.00 C ATOM 340 N9 DA B 21 4.742 4.699 -3.335 1.00 0.00 N ATOM 341 C8 DA B 21 4.174 3.543 -2.861 1.00 0.00 C ATOM 342 N7 DA B 21 4.783 2.446 -3.232 1.00 0.00 N ATOM 343 C5 DA B 21 5.867 2.926 -3.978 1.00 0.00 C ATOM 344 C6 DA B 21 6.964 2.318 -4.639 1.00 0.00 C ATOM 345 N6 DA B 21 7.241 1.029 -4.640 1.00 0.00 N ATOM 346 N1 DA B 21 7.799 3.030 -5.402 1.00 0.00 N ATOM 347 C2 DA B 21 7.580 4.335 -5.494 1.00 0.00 C ATOM 348 N3 DA B 21 6.640 5.061 -4.896 1.00 0.00 N ATOM 349 C4 DA B 21 5.810 4.289 -4.123 1.00 0.00 C ATOM 0 H5' DA B 21 7.863 6.869 -2.145 1.00 0.00 H new ATOM 0 H5'' DA B 21 7.472 6.725 -0.443 1.00 0.00 H new ATOM 0 H4' DA B 21 5.979 8.205 -1.475 1.00 0.00 H new ATOM 0 H3' DA B 21 4.962 5.783 -0.193 1.00 0.00 H new ATOM 0 H2' DA B 21 3.039 5.352 -1.448 1.00 0.00 H new ATOM 0 H2'' DA B 21 2.781 7.047 -1.810 1.00 0.00 H new ATOM 0 H1' DA B 21 3.589 6.263 -3.945 1.00 0.00 H new ATOM 0 H8 DA B 21 3.296 3.539 -2.233 1.00 0.00 H new ATOM 0 H61 DA B 21 8.056 0.683 -5.146 1.00 0.00 H new ATOM 0 H62 DA B 21 6.640 0.378 -4.134 1.00 0.00 H new ATOM 0 H2 DA B 21 8.254 4.879 -6.139 1.00 0.00 H new ATOM 361 P DC B 22 3.524 8.944 0.112 1.00 0.00 P ATOM 362 OP1 DC B 22 3.746 9.529 -1.235 1.00 0.00 O ATOM 363 OP2 DC B 22 3.913 9.752 1.284 1.00 0.00 O ATOM 364 O5' DC B 22 1.963 8.622 0.280 1.00 0.00 O ATOM 365 C5' DC B 22 1.004 9.654 0.213 1.00 0.00 C ATOM 366 C4' DC B 22 -0.378 9.376 0.808 1.00 0.00 C ATOM 367 O4' DC B 22 -1.312 9.037 -0.199 1.00 0.00 O ATOM 368 C3' DC B 22 -0.498 8.269 1.840 1.00 0.00 C ATOM 369 O3' DC B 22 -1.495 8.645 2.775 1.00 0.00 O ATOM 370 C2' DC B 22 -0.926 7.049 1.025 1.00 0.00 C ATOM 371 C1' DC B 22 -1.416 7.624 -0.326 1.00 0.00 C ATOM 372 N1 DC B 22 -0.713 7.164 -1.581 1.00 0.00 N ATOM 373 C2 DC B 22 -0.897 7.856 -2.794 1.00 0.00 C ATOM 374 O2 DC B 22 -1.727 8.758 -2.911 1.00 0.00 O ATOM 375 N3 DC B 22 -0.227 7.502 -3.922 1.00 0.00 N ATOM 376 C4 DC B 22 0.485 6.397 -3.902 1.00 0.00 C ATOM 377 N4 DC B 22 1.108 6.112 -5.003 1.00 0.00 N ATOM 378 C5 DC B 22 0.505 5.516 -2.797 1.00 0.00 C ATOM 379 C6 DC B 22 -0.099 5.935 -1.657 1.00 0.00 C ATOM 0 H5' DC B 22 0.871 9.921 -0.835 1.00 0.00 H new ATOM 0 H5'' DC B 22 1.416 10.529 0.715 1.00 0.00 H new ATOM 0 H4' DC B 22 -0.575 10.321 1.314 1.00 0.00 H new ATOM 0 H3' DC B 22 0.416 8.071 2.400 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.095 6.358 0.882 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.718 6.495 1.529 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.428 7.249 -0.481 1.00 0.00 H new ATOM 0 H41 DC B 22 1.680 5.270 -5.062 1.00 0.00 H new ATOM 0 H42 DC B 22 1.026 6.730 -5.810 1.00 0.00 H new ATOM 0 H5 DC B 22 0.982 4.549 -2.858 1.00 0.00 H new ATOM 0 H6 DC B 22 -0.098 5.290 -0.791 1.00 0.00 H new ATOM 391 P DG B 23 -1.179 8.768 4.338 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.309 9.474 4.982 1.00 0.00 O ATOM 393 OP2 DG B 23 0.183 9.296 4.514 1.00 0.00 O ATOM 394 O5' DG B 23 -1.239 7.267 4.828 1.00 0.00 O ATOM 395 C5' DG B 23 -2.407 6.495 4.601 1.00 0.00 C ATOM 396 C4' DG B 23 -2.139 4.995 4.625 1.00 0.00 C ATOM 397 O4' DG B 23 -0.886 4.757 3.997 1.00 0.00 O ATOM 398 C3' DG B 23 -2.118 4.318 5.992 1.00 0.00 C ATOM 399 O3' DG B 23 -3.364 3.808 6.465 1.00 0.00 O ATOM 400 C2' DG B 23 -1.199 3.136 5.683 1.00 0.00 C ATOM 401 C1' DG B 23 -0.259 3.628 4.572 1.00 0.00 C ATOM 402 N9 DG B 23 1.133 3.857 5.097 1.00 0.00 N ATOM 403 C8 DG B 23 1.841 2.996 5.905 1.00 0.00 C ATOM 404 N7 DG B 23 3.063 3.354 6.175 1.00 0.00 N ATOM 405 C5 DG B 23 3.208 4.543 5.473 1.00 0.00 C ATOM 406 C6 DG B 23 4.373 5.364 5.297 1.00 0.00 C ATOM 407 O6 DG B 23 5.524 5.183 5.711 1.00 0.00 O ATOM 408 N1 DG B 23 4.139 6.483 4.541 1.00 0.00 N ATOM 409 C2 DG B 23 2.951 6.749 3.954 1.00 0.00 C ATOM 410 N2 DG B 23 2.880 7.847 3.256 1.00 0.00 N ATOM 411 N3 DG B 23 1.868 5.983 4.027 1.00 0.00 N ATOM 412 C4 DG B 23 2.038 4.878 4.819 1.00 0.00 C ATOM 0 H5' DG B 23 -2.835 6.767 3.636 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.151 6.739 5.360 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.990 4.554 4.106 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.826 5.019 6.774 1.00 0.00 H new ATOM 0 H2' DG B 23 -0.638 2.834 6.567 1.00 0.00 H new ATOM 0 H2'' DG B 23 -1.772 2.268 5.357 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.105 2.886 3.789 1.00 0.00 H new ATOM 0 H8 DG B 23 1.411 2.083 6.290 1.00 0.00 H new ATOM 0 H1 DG B 23 4.901 7.149 4.415 1.00 0.00 H new ATOM 0 H21 DG B 23 2.009 8.100 2.790 1.00 0.00 H new ATOM 0 H22 DG B 23 3.696 8.454 3.176 1.00 0.00 H new ATOM 424 P DC B 24 -4.640 4.716 6.767 1.00 0.00 P ATOM 425 OP1 DC B 24 -4.204 5.996 7.365 1.00 0.00 O ATOM 426 OP2 DC B 24 -5.638 3.896 7.490 1.00 0.00 O ATOM 427 O5' DC B 24 -5.252 4.977 5.319 1.00 0.00 O ATOM 428 C5' DC B 24 -5.851 6.204 4.892 1.00 0.00 C ATOM 429 C4' DC B 24 -6.009 6.248 3.355 1.00 0.00 C ATOM 430 O4' DC B 24 -5.422 5.120 2.704 1.00 0.00 O ATOM 431 C3' DC B 24 -7.450 6.301 2.839 1.00 0.00 C ATOM 432 O3' DC B 24 -8.025 7.599 2.840 1.00 0.00 O ATOM 433 C2' DC B 24 -7.199 5.838 1.404 1.00 0.00 C ATOM 434 C1' DC B 24 -6.200 4.706 1.587 1.00 0.00 C ATOM 435 N1 DC B 24 -6.937 3.392 1.649 1.00 0.00 N ATOM 436 C2 DC B 24 -7.416 2.816 2.846 1.00 0.00 C ATOM 437 O2 DC B 24 -7.207 3.276 3.964 1.00 0.00 O ATOM 438 N3 DC B 24 -8.206 1.714 2.830 1.00 0.00 N ATOM 439 C4 DC B 24 -8.495 1.176 1.669 1.00 0.00 C ATOM 440 N4 DC B 24 -9.371 0.221 1.708 1.00 0.00 N ATOM 441 C5 DC B 24 -8.097 1.719 0.430 1.00 0.00 C ATOM 442 C6 DC B 24 -7.304 2.815 0.455 1.00 0.00 C ATOM 0 H5' DC B 24 -5.239 7.044 5.221 1.00 0.00 H new ATOM 0 H5'' DC B 24 -6.827 6.318 5.363 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.499 7.181 3.115 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.151 5.723 3.441 1.00 0.00 H new ATOM 0 H2' DC B 24 -8.115 5.495 0.923 1.00 0.00 H new ATOM 0 H2'' DC B 24 -6.794 6.639 0.785 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.506 4.516 0.769 1.00 0.00 H new ATOM 0 H41 DC B 24 -9.651 -0.250 0.848 1.00 0.00 H new ATOM 0 H42 DC B 24 -9.780 -0.059 2.599 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.413 1.277 -0.503 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.955 3.242 -0.473 1.00 0.00 H new ATOM 454 P DC B 25 -9.583 7.787 3.111 1.00 0.00 P ATOM 455 OP1 DC B 25 -9.999 9.114 2.599 1.00 0.00 O ATOM 456 OP2 DC B 25 -9.845 7.445 4.531 1.00 0.00 O ATOM 457 O5' DC B 25 -10.272 6.684 2.169 1.00 0.00 O ATOM 458 C5' DC B 25 -11.472 6.020 2.551 1.00 0.00 C ATOM 459 C4' DC B 25 -11.910 4.920 1.574 1.00 0.00 C ATOM 460 O4' DC B 25 -12.206 5.409 0.280 1.00 0.00 O ATOM 461 C3' DC B 25 -10.891 3.788 1.384 1.00 0.00 C ATOM 462 O3' DC B 25 -11.313 2.606 2.057 1.00 0.00 O ATOM 463 C2' DC B 25 -10.889 3.574 -0.133 1.00 0.00 C ATOM 464 C1' DC B 25 -12.158 4.294 -0.591 1.00 0.00 C ATOM 465 N1 DC B 25 -12.132 4.690 -2.034 1.00 0.00 N ATOM 466 C2 DC B 25 -12.486 3.750 -3.014 1.00 0.00 C ATOM 467 O2 DC B 25 -12.834 2.603 -2.718 1.00 0.00 O ATOM 468 N3 DC B 25 -12.452 4.062 -4.338 1.00 0.00 N ATOM 469 C4 DC B 25 -12.119 5.293 -4.671 1.00 0.00 C ATOM 470 N4 DC B 25 -12.100 5.560 -5.945 1.00 0.00 N ATOM 471 C5 DC B 25 -11.769 6.300 -3.732 1.00 0.00 C ATOM 472 C6 DC B 25 -11.794 5.965 -2.418 1.00 0.00 C ATOM 0 H5' DC B 25 -12.272 6.756 2.637 1.00 0.00 H new ATOM 0 H5'' DC B 25 -11.335 5.581 3.539 1.00 0.00 H new ATOM 0 H4' DC B 25 -12.804 4.528 2.060 1.00 0.00 H new ATOM 0 H3' DC B 25 -9.907 4.026 1.788 1.00 0.00 H new ATOM 0 H2' DC B 25 -9.997 3.995 -0.598 1.00 0.00 H new ATOM 0 H2'' DC B 25 -10.912 2.515 -0.390 1.00 0.00 H new ATOM 0 HO3' DC B 25 -10.530 2.128 2.401 1.00 0.00 H new ATOM 0 H1' DC B 25 -13.044 3.661 -0.537 1.00 0.00 H new ATOM 0 H41 DC B 25 -11.850 6.495 -6.266 1.00 0.00 H new ATOM 0 H42 DC B 25 -12.335 4.834 -6.622 1.00 0.00 H new ATOM 0 H5 DC B 25 -11.494 7.294 -4.052 1.00 0.00 H new ATOM 0 H6 DC B 25 -11.547 6.704 -1.670 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.467 -3.858 -0.293 1.00 0.00 ZN