USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, 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 NoAdj-H: A 11 HIS HE2 : A 11 HIS NE2 : A 26 ZNZN :(H bumps) USER MOD Set 1.1: A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 12 GLN : amide:sc= 0 X(o=-0.00078,f=0) USER MOD Set 1.3: A 13 MET CE :methyl -140:sc=-0.00078 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.496) USER MOD Single : A 8 LYS NZ :NH3+ -136:sc= 0.134 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 46:sc= 1.29 USER MOD Single : B 20 DT C7 :methyl 150:sc= -0.873 (180deg=-0.873) USER MOD Single : B 20 DT O5' : rot 180:sc= -0.0236 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 4.455 -9.686 -14.644 1.00 0.00 N ATOM 2 CA LYS A 1 4.506 -8.338 -14.060 1.00 0.00 C ATOM 3 C LYS A 1 3.390 -8.176 -13.028 1.00 0.00 C ATOM 4 O LYS A 1 2.221 -8.403 -13.338 1.00 0.00 O ATOM 5 CB LYS A 1 4.409 -7.234 -15.138 1.00 0.00 C ATOM 6 CG LYS A 1 5.702 -7.026 -15.953 1.00 0.00 C ATOM 7 CD LYS A 1 6.625 -5.944 -15.366 1.00 0.00 C ATOM 8 CE LYS A 1 6.027 -4.532 -15.542 1.00 0.00 C ATOM 9 NZ LYS A 1 6.610 -3.568 -14.579 1.00 0.00 N ATOM 0 H1 LYS A 1 5.216 -9.790 -15.345 1.00 0.00 H new ATOM 0 H2 LYS A 1 4.577 -10.395 -13.893 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.535 -9.829 -15.108 1.00 0.00 H new ATOM 0 HA LYS A 1 5.473 -8.225 -13.570 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.598 -7.482 -15.823 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.143 -6.294 -14.655 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.246 -7.969 -16.004 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.439 -6.754 -16.975 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.790 -6.141 -14.307 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.598 -5.991 -15.854 1.00 0.00 H new ATOM 0 HE2 LYS A 1 6.207 -4.184 -16.559 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.946 -4.574 -15.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.185 -2.630 -14.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 6.417 -3.887 -13.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.638 -3.509 -14.726 1.00 0.00 H new ATOM 25 N GLY A 2 3.715 -7.765 -11.800 1.00 0.00 N ATOM 26 CA GLY A 2 2.731 -7.527 -10.733 1.00 0.00 C ATOM 27 C GLY A 2 3.235 -6.638 -9.590 1.00 0.00 C ATOM 28 O GLY A 2 4.266 -5.979 -9.738 1.00 0.00 O ATOM 0 H GLY A 2 4.677 -7.585 -11.512 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.844 -7.068 -11.170 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.422 -8.487 -10.320 1.00 0.00 H new ATOM 32 N CYS A 3 2.513 -6.638 -8.458 1.00 0.00 N ATOM 33 CA CYS A 3 2.904 -5.987 -7.206 1.00 0.00 C ATOM 34 C CYS A 3 4.222 -6.554 -6.667 1.00 0.00 C ATOM 35 O CYS A 3 4.422 -7.765 -6.527 1.00 0.00 O ATOM 36 CB CYS A 3 1.717 -6.065 -6.227 1.00 0.00 C ATOM 37 SG CYS A 3 1.994 -5.294 -4.612 1.00 0.00 S ATOM 0 H CYS A 3 1.611 -7.109 -8.391 1.00 0.00 H new ATOM 0 HA CYS A 3 3.121 -4.931 -7.367 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.852 -5.593 -6.693 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.464 -7.114 -6.072 1.00 0.00 H new ATOM 42 N TRP A 4 5.121 -5.626 -6.358 1.00 0.00 N ATOM 43 CA TRP A 4 6.417 -5.881 -5.734 1.00 0.00 C ATOM 44 C TRP A 4 6.327 -5.809 -4.210 1.00 0.00 C ATOM 45 O TRP A 4 7.263 -6.197 -3.512 1.00 0.00 O ATOM 46 CB TRP A 4 7.417 -4.843 -6.248 1.00 0.00 C ATOM 47 CG TRP A 4 7.472 -4.629 -7.728 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.287 -5.560 -8.690 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.676 -3.373 -8.434 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.408 -4.978 -9.936 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.656 -3.628 -9.838 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.849 -2.037 -8.020 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.844 -2.613 -10.784 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.001 -1.006 -8.962 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.016 -1.294 -10.338 1.00 0.00 C ATOM 0 H TRP A 4 4.962 -4.636 -6.542 1.00 0.00 H new ATOM 0 HA TRP A 4 6.744 -6.887 -5.996 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.187 -3.888 -5.776 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.412 -5.134 -5.910 1.00 0.00 H new ATOM 0 HD1 TRP A 4 7.076 -6.604 -8.511 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.324 -5.484 -10.817 1.00 0.00 H new ATOM 0 HE3 TRP A 4 7.865 -1.803 -6.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.856 -2.842 -11.839 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.107 0.015 -8.627 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.160 -0.498 -11.053 1.00 0.00 H new ATOM 66 N LYS A 5 5.232 -5.243 -3.690 1.00 0.00 N ATOM 67 CA LYS A 5 5.033 -4.966 -2.266 1.00 0.00 C ATOM 68 C LYS A 5 4.520 -6.225 -1.572 1.00 0.00 C ATOM 69 O LYS A 5 5.213 -6.785 -0.721 1.00 0.00 O ATOM 70 CB LYS A 5 4.094 -3.749 -2.093 1.00 0.00 C ATOM 71 CG LYS A 5 4.404 -2.533 -2.999 1.00 0.00 C ATOM 72 CD LYS A 5 5.842 -2.019 -2.868 1.00 0.00 C ATOM 73 CE LYS A 5 6.202 -1.583 -1.443 1.00 0.00 C ATOM 74 NZ LYS A 5 7.335 -2.346 -0.874 1.00 0.00 N ATOM 0 H LYS A 5 4.439 -4.958 -4.265 1.00 0.00 H new ATOM 0 HA LYS A 5 5.977 -4.700 -1.791 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.071 -4.072 -2.285 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.136 -3.425 -1.053 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.219 -2.808 -4.037 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.715 -1.724 -2.756 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.531 -2.802 -3.186 1.00 0.00 H new ATOM 0 HD3 LYS A 5 5.982 -1.176 -3.545 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.451 -0.522 -1.446 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.330 -1.705 -0.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.804 -1.776 -0.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 6.982 -3.229 -0.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.016 -2.569 -1.627 1.00 0.00 H new ATOM 88 N CYS A 6 3.382 -6.732 -2.049 1.00 0.00 N ATOM 89 CA CYS A 6 2.659 -7.871 -1.488 1.00 0.00 C ATOM 90 C CYS A 6 2.675 -9.139 -2.364 1.00 0.00 C ATOM 91 O CYS A 6 2.662 -10.246 -1.817 1.00 0.00 O ATOM 92 CB CYS A 6 1.254 -7.381 -1.120 1.00 0.00 C ATOM 93 SG CYS A 6 0.244 -6.813 -2.538 1.00 0.00 S ATOM 0 H CYS A 6 2.921 -6.343 -2.871 1.00 0.00 H new ATOM 0 HA CYS A 6 3.176 -8.218 -0.593 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.724 -8.188 -0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.345 -6.563 -0.406 1.00 0.00 H new ATOM 98 N GLY A 7 2.782 -8.991 -3.690 1.00 0.00 N ATOM 99 CA GLY A 7 2.831 -10.106 -4.650 1.00 0.00 C ATOM 100 C GLY A 7 1.538 -10.347 -5.441 1.00 0.00 C ATOM 101 O GLY A 7 1.371 -11.420 -6.021 1.00 0.00 O ATOM 0 H GLY A 7 2.838 -8.076 -4.137 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.640 -9.921 -5.356 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.082 -11.019 -4.109 1.00 0.00 H new ATOM 105 N LYS A 8 0.623 -9.373 -5.462 1.00 0.00 N ATOM 106 CA LYS A 8 -0.658 -9.347 -6.197 1.00 0.00 C ATOM 107 C LYS A 8 -0.544 -8.676 -7.553 1.00 0.00 C ATOM 108 O LYS A 8 -0.435 -7.463 -7.701 1.00 0.00 O ATOM 109 CB LYS A 8 -1.682 -8.629 -5.307 1.00 0.00 C ATOM 110 CG LYS A 8 -2.151 -9.500 -4.126 1.00 0.00 C ATOM 111 CD LYS A 8 -3.046 -8.679 -3.191 1.00 0.00 C ATOM 112 CE LYS A 8 -3.271 -9.286 -1.800 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.382 -8.647 -0.796 1.00 0.00 N ATOM 0 H LYS A 8 0.763 -8.515 -4.928 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.973 -10.369 -6.407 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.243 -7.708 -4.923 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.545 -8.344 -5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.698 -10.367 -4.497 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.288 -9.878 -3.577 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.606 -7.689 -3.071 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.015 -8.541 -3.671 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.312 -9.156 -1.506 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -3.080 -10.359 -1.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.966 -9.379 -0.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.622 -8.130 -1.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.934 -7.984 -0.215 1.00 0.00 H new ATOM 127 N GLU A 9 -0.615 -9.498 -8.584 1.00 0.00 N ATOM 128 CA GLU A 9 -0.530 -9.085 -9.980 1.00 0.00 C ATOM 129 C GLU A 9 -1.607 -8.142 -10.474 1.00 0.00 C ATOM 130 O GLU A 9 -1.405 -7.434 -11.466 1.00 0.00 O ATOM 131 CB GLU A 9 -0.518 -10.346 -10.828 1.00 0.00 C ATOM 132 CG GLU A 9 0.857 -11.031 -10.777 1.00 0.00 C ATOM 133 CD GLU A 9 0.915 -12.355 -11.540 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.548 -12.407 -12.743 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.430 -13.349 -10.975 1.00 0.00 O ATOM 0 H GLU A 9 -0.737 -10.505 -8.473 1.00 0.00 H new ATOM 0 HA GLU A 9 0.384 -8.497 -10.068 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.285 -11.035 -10.473 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.766 -10.097 -11.860 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.606 -10.353 -11.187 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.125 -11.210 -9.736 1.00 0.00 H new ATOM 142 N GLY A 10 -2.695 -8.067 -9.730 1.00 0.00 N ATOM 143 CA GLY A 10 -3.789 -7.184 -10.036 1.00 0.00 C ATOM 144 C GLY A 10 -3.461 -5.681 -9.951 1.00 0.00 C ATOM 145 O GLY A 10 -4.227 -4.858 -10.452 1.00 0.00 O ATOM 0 H GLY A 10 -2.839 -8.626 -8.889 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.144 -7.406 -11.042 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.611 -7.400 -9.353 1.00 0.00 H new ATOM 149 N HIS A 11 -2.330 -5.315 -9.334 1.00 0.00 N ATOM 150 CA HIS A 11 -1.871 -3.935 -9.144 1.00 0.00 C ATOM 151 C HIS A 11 -0.328 -3.825 -9.097 1.00 0.00 C ATOM 152 O HIS A 11 0.371 -4.725 -9.573 1.00 0.00 O ATOM 153 CB HIS A 11 -2.511 -3.398 -7.862 1.00 0.00 C ATOM 154 CG HIS A 11 -2.183 -4.159 -6.606 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.926 -5.119 -5.972 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.151 -3.855 -5.776 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.332 -5.391 -4.803 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.169 -4.718 -4.661 1.00 0.00 N ATOM 0 H HIS A 11 -1.685 -5.999 -8.939 1.00 0.00 H new ATOM 0 HA HIS A 11 -2.179 -3.334 -10.000 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.202 -2.361 -7.729 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.593 -3.394 -7.991 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.780 -5.550 -6.327 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.427 -3.072 -5.945 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.734 -6.067 -4.063 1.00 0.00 H new ATOM 166 N GLN A 12 0.226 -2.727 -8.548 1.00 0.00 N ATOM 167 CA GLN A 12 1.665 -2.586 -8.323 1.00 0.00 C ATOM 168 C GLN A 12 2.070 -1.889 -7.021 1.00 0.00 C ATOM 169 O GLN A 12 2.719 -2.506 -6.185 1.00 0.00 O ATOM 170 CB GLN A 12 2.326 -1.927 -9.529 1.00 0.00 C ATOM 171 CG GLN A 12 3.814 -2.302 -9.567 1.00 0.00 C ATOM 172 CD GLN A 12 4.350 -2.083 -10.971 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.246 -2.973 -11.805 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.853 -0.927 -11.329 1.00 0.00 N ATOM 0 H GLN A 12 -0.317 -1.917 -8.250 1.00 0.00 H new ATOM 0 HA GLN A 12 2.033 -3.605 -8.201 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.835 -2.250 -10.447 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.214 -0.844 -9.472 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.372 -1.696 -8.853 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.946 -3.343 -9.273 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.945 -0.177 -10.644 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.152 -0.777 -12.293 1.00 0.00 H new ATOM 183 N MET A 13 1.720 -0.612 -6.840 1.00 0.00 N ATOM 184 CA MET A 13 2.033 0.150 -5.620 1.00 0.00 C ATOM 185 C MET A 13 0.897 1.100 -5.259 1.00 0.00 C ATOM 186 O MET A 13 0.426 1.064 -4.132 1.00 0.00 O ATOM 187 CB MET A 13 3.326 0.970 -5.780 1.00 0.00 C ATOM 188 CG MET A 13 4.565 0.174 -6.199 1.00 0.00 C ATOM 189 SD MET A 13 5.939 1.239 -6.706 1.00 0.00 S ATOM 190 CE MET A 13 5.462 1.625 -8.408 1.00 0.00 C ATOM 0 H MET A 13 1.209 -0.072 -7.538 1.00 0.00 H new ATOM 0 HA MET A 13 2.168 -0.581 -4.823 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.151 1.751 -6.520 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.539 1.468 -4.834 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.885 -0.456 -5.369 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.304 -0.492 -7.022 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.346 1.612 -9.045 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.748 0.882 -8.763 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.005 2.614 -8.442 1.00 0.00 H new ATOM 200 N LYS A 14 0.416 1.899 -6.221 1.00 0.00 N ATOM 201 CA LYS A 14 -0.742 2.812 -6.122 1.00 0.00 C ATOM 202 C LYS A 14 -1.882 2.271 -5.260 1.00 0.00 C ATOM 203 O LYS A 14 -2.436 2.949 -4.406 1.00 0.00 O ATOM 204 CB LYS A 14 -1.382 2.963 -7.535 1.00 0.00 C ATOM 205 CG LYS A 14 -2.013 4.339 -7.793 1.00 0.00 C ATOM 206 CD LYS A 14 -3.021 4.267 -8.951 1.00 0.00 C ATOM 207 CE LYS A 14 -3.851 5.552 -9.053 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.988 5.375 -9.987 1.00 0.00 N ATOM 0 H LYS A 14 0.847 1.931 -7.145 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.349 3.733 -5.691 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.618 2.778 -8.290 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.146 2.196 -7.660 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.513 4.690 -6.890 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.233 5.064 -8.028 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.489 4.100 -9.888 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.684 3.415 -8.805 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.225 5.827 -8.067 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.219 6.372 -9.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.535 6.258 -10.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.627 5.135 -10.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.601 4.608 -9.646 1.00 0.00 H new ATOM 222 N ASP A 15 -2.200 1.033 -5.596 1.00 0.00 N ATOM 223 CA ASP A 15 -3.439 0.311 -5.371 1.00 0.00 C ATOM 224 C ASP A 15 -3.187 -0.859 -4.412 1.00 0.00 C ATOM 225 O ASP A 15 -4.104 -1.594 -4.028 1.00 0.00 O ATOM 226 CB ASP A 15 -3.826 -0.202 -6.759 1.00 0.00 C ATOM 227 CG ASP A 15 -5.312 -0.250 -7.150 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.209 -0.663 -6.375 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.602 -0.025 -8.350 1.00 0.00 O ATOM 0 H ASP A 15 -1.523 0.447 -6.085 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.221 0.925 -4.924 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.313 0.418 -7.494 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.427 -1.211 -6.860 1.00 0.00 H new ATOM 234 N CYS A 16 -1.912 -1.062 -4.062 1.00 0.00 N ATOM 235 CA CYS A 16 -1.537 -1.942 -2.994 1.00 0.00 C ATOM 236 C CYS A 16 -1.975 -1.277 -1.677 1.00 0.00 C ATOM 237 O CYS A 16 -1.919 -0.060 -1.523 1.00 0.00 O ATOM 238 CB CYS A 16 -0.030 -2.217 -3.075 1.00 0.00 C ATOM 239 SG CYS A 16 0.293 -3.714 -2.120 1.00 0.00 S ATOM 0 H CYS A 16 -1.123 -0.611 -4.524 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.026 -2.914 -3.059 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.282 -2.347 -4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.536 -1.376 -2.675 1.00 0.00 H new ATOM 244 N THR A 17 -2.410 -2.060 -0.696 1.00 0.00 N ATOM 245 CA THR A 17 -2.780 -1.541 0.635 1.00 0.00 C ATOM 246 C THR A 17 -1.550 -1.084 1.451 1.00 0.00 C ATOM 247 O THR A 17 -1.687 -0.497 2.528 1.00 0.00 O ATOM 248 CB THR A 17 -3.677 -2.570 1.360 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.980 -2.197 2.680 1.00 0.00 O ATOM 250 CG2 THR A 17 -3.095 -3.973 1.479 1.00 0.00 C ATOM 0 H THR A 17 -2.519 -3.070 -0.790 1.00 0.00 H new ATOM 0 HA THR A 17 -3.368 -0.631 0.515 1.00 0.00 H new ATOM 0 HB THR A 17 -4.555 -2.582 0.715 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.243 -1.253 2.701 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.802 -4.617 2.003 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.907 -4.375 0.483 1.00 0.00 H new ATOM 0 HG23 THR A 17 -2.159 -3.933 2.036 1.00 0.00 H new ATOM 258 N GLU A 18 -0.339 -1.303 0.937 1.00 0.00 N ATOM 259 CA GLU A 18 0.936 -1.028 1.596 1.00 0.00 C ATOM 260 C GLU A 18 1.771 0.048 0.873 1.00 0.00 C ATOM 261 O GLU A 18 1.804 0.140 -0.353 1.00 0.00 O ATOM 262 CB GLU A 18 1.712 -2.349 1.747 1.00 0.00 C ATOM 263 CG GLU A 18 1.057 -3.344 2.721 1.00 0.00 C ATOM 264 CD GLU A 18 0.944 -2.810 4.156 1.00 0.00 C ATOM 265 OE1 GLU A 18 1.864 -2.111 4.639 1.00 0.00 O ATOM 266 OE2 GLU A 18 -0.087 -3.058 4.824 1.00 0.00 O ATOM 0 H GLU A 18 -0.216 -1.696 0.004 1.00 0.00 H new ATOM 0 HA GLU A 18 0.728 -0.610 2.581 1.00 0.00 H new ATOM 0 HB2 GLU A 18 1.804 -2.820 0.768 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.723 -2.129 2.091 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.061 -3.596 2.356 1.00 0.00 H new ATOM 0 HG3 GLU A 18 1.637 -4.267 2.730 1.00 0.00 H new ATOM 273 N ARG A 19 2.497 0.840 1.672 1.00 0.00 N ATOM 274 CA ARG A 19 3.740 1.539 1.288 1.00 0.00 C ATOM 275 C ARG A 19 4.744 0.552 0.694 1.00 0.00 C ATOM 276 O ARG A 19 4.753 -0.631 1.122 1.00 0.00 O ATOM 277 CB ARG A 19 4.260 2.292 2.531 1.00 0.00 C ATOM 278 CG ARG A 19 5.035 1.459 3.556 1.00 0.00 C ATOM 279 CD ARG A 19 6.496 1.275 3.149 1.00 0.00 C ATOM 280 NE ARG A 19 6.844 -0.129 2.954 1.00 0.00 N ATOM 281 CZ ARG A 19 8.048 -0.586 2.738 1.00 0.00 C ATOM 282 NH1 ARG A 19 9.108 0.153 2.880 1.00 0.00 N ATOM 283 NH2 ARG A 19 8.205 -1.816 2.369 1.00 0.00 N ATOM 284 OXT ARG A 19 5.556 0.978 -0.127 1.00 0.00 O ATOM 0 H ARG A 19 2.229 1.021 2.639 1.00 0.00 H new ATOM 0 HA ARG A 19 3.563 2.273 0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.904 3.104 2.194 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.408 2.748 3.035 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.988 1.945 4.530 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.562 0.483 3.664 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.686 1.826 2.228 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.141 1.704 3.916 1.00 0.00 H new ATOM 0 HE ARG A 19 6.084 -0.809 2.989 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.016 1.127 3.170 1.00 0.00 H new ATOM 0 HH12 ARG A 19 10.032 -0.241 2.702 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.392 -2.420 2.249 1.00 0.00 H new ATOM 0 HH22 ARG A 19 9.142 -2.182 2.198 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -8.379 -2.355 0.681 1.00 0.00 O ATOM 300 C5' DT B 20 -9.780 -2.390 0.428 1.00 0.00 C ATOM 301 C4' DT B 20 -10.511 -1.139 0.927 1.00 0.00 C ATOM 302 O4' DT B 20 -10.369 -0.986 2.332 1.00 0.00 O ATOM 303 C3' DT B 20 -10.045 0.171 0.273 1.00 0.00 C ATOM 304 O3' DT B 20 -11.106 0.869 -0.372 1.00 0.00 O ATOM 305 C2' DT B 20 -9.611 1.025 1.456 1.00 0.00 C ATOM 306 C1' DT B 20 -10.455 0.402 2.569 1.00 0.00 C ATOM 307 N1 DT B 20 -10.049 0.743 3.958 1.00 0.00 N ATOM 308 C2 DT B 20 -10.982 1.394 4.779 1.00 0.00 C ATOM 309 O2 DT B 20 -12.131 1.674 4.435 1.00 0.00 O ATOM 310 N3 DT B 20 -10.564 1.747 6.038 1.00 0.00 N ATOM 311 C4 DT B 20 -9.355 1.412 6.604 1.00 0.00 C ATOM 312 O4 DT B 20 -9.133 1.739 7.771 1.00 0.00 O ATOM 313 C5 DT B 20 -8.440 0.699 5.713 1.00 0.00 C ATOM 314 C7 DT B 20 -7.069 0.286 6.213 1.00 0.00 C ATOM 315 C6 DT B 20 -8.801 0.398 4.436 1.00 0.00 C ATOM 0 H5' DT B 20 -10.208 -3.270 0.908 1.00 0.00 H new ATOM 0 H5'' DT B 20 -9.947 -2.498 -0.644 1.00 0.00 H new ATOM 0 H4' DT B 20 -11.550 -1.309 0.646 1.00 0.00 H new ATOM 0 H3' DT B 20 -9.281 -0.028 -0.478 1.00 0.00 H new ATOM 0 H2' DT B 20 -8.542 0.948 1.653 1.00 0.00 H new ATOM 0 H2'' DT B 20 -9.833 2.082 1.309 1.00 0.00 H new ATOM 0 HO5' DT B 20 -7.965 -3.177 0.344 1.00 0.00 H new ATOM 0 H1' DT B 20 -11.469 0.799 2.525 1.00 0.00 H new ATOM 0 H3 DT B 20 -11.204 2.305 6.602 1.00 0.00 H new ATOM 0 H71 DT B 20 -6.753 -0.622 5.700 1.00 0.00 H new ATOM 0 H72 DT B 20 -6.353 1.083 6.013 1.00 0.00 H new ATOM 0 H73 DT B 20 -7.114 0.100 7.286 1.00 0.00 H new ATOM 0 H6 DT B 20 -8.104 -0.116 3.790 1.00 0.00 H new ATOM 329 P DA B 21 -11.354 0.743 -1.941 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.270 1.832 -2.354 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.681 -0.664 -2.262 1.00 0.00 O ATOM 332 O5' DA B 21 -9.904 1.042 -2.509 1.00 0.00 O ATOM 333 C5' DA B 21 -9.288 2.310 -2.349 1.00 0.00 C ATOM 334 C4' DA B 21 -7.799 2.185 -2.030 1.00 0.00 C ATOM 335 O4' DA B 21 -7.547 1.962 -0.661 1.00 0.00 O ATOM 336 C3' DA B 21 -7.014 1.092 -2.798 1.00 0.00 C ATOM 337 O3' DA B 21 -6.107 1.605 -3.778 1.00 0.00 O ATOM 338 C2' DA B 21 -6.325 0.404 -1.604 1.00 0.00 C ATOM 339 C1' DA B 21 -6.211 1.525 -0.610 1.00 0.00 C ATOM 340 N9 DA B 21 -5.815 1.132 0.753 1.00 0.00 N ATOM 341 C8 DA B 21 -6.071 -0.049 1.370 1.00 0.00 C ATOM 342 N7 DA B 21 -5.663 -0.114 2.612 1.00 0.00 N ATOM 343 C5 DA B 21 -5.040 1.135 2.807 1.00 0.00 C ATOM 344 C6 DA B 21 -4.373 1.791 3.876 1.00 0.00 C ATOM 345 N6 DA B 21 -4.136 1.278 5.069 1.00 0.00 N ATOM 346 N1 DA B 21 -3.941 3.050 3.761 1.00 0.00 N ATOM 347 C2 DA B 21 -4.108 3.647 2.583 1.00 0.00 C ATOM 348 N3 DA B 21 -4.684 3.156 1.494 1.00 0.00 N ATOM 349 C4 DA B 21 -5.126 1.890 1.670 1.00 0.00 C ATOM 0 H5' DA B 21 -9.786 2.857 -1.548 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.416 2.893 -3.261 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.439 3.159 -2.362 1.00 0.00 H new ATOM 0 H3' DA B 21 -7.624 0.437 -3.420 1.00 0.00 H new ATOM 0 H2' DA B 21 -6.917 -0.425 -1.216 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.350 0.000 -1.875 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.431 2.249 -0.845 1.00 0.00 H new ATOM 0 H8 DA B 21 -6.571 -0.869 0.876 1.00 0.00 H new ATOM 0 H61 DA B 21 -3.647 1.830 5.774 1.00 0.00 H new ATOM 0 H62 DA B 21 -4.441 0.329 5.286 1.00 0.00 H new ATOM 0 H2 DA B 21 -3.728 4.655 2.504 1.00 0.00 H new ATOM 361 P DC B 22 -6.613 2.569 -4.975 1.00 0.00 P ATOM 362 OP1 DC B 22 -7.984 2.164 -5.347 1.00 0.00 O ATOM 363 OP2 DC B 22 -5.632 2.715 -6.064 1.00 0.00 O ATOM 364 O5' DC B 22 -6.636 3.927 -4.155 1.00 0.00 O ATOM 365 C5' DC B 22 -7.242 5.132 -4.566 1.00 0.00 C ATOM 366 C4' DC B 22 -6.921 6.214 -3.518 1.00 0.00 C ATOM 367 O4' DC B 22 -7.729 6.047 -2.347 1.00 0.00 O ATOM 368 C3' DC B 22 -5.446 6.168 -3.057 1.00 0.00 C ATOM 369 O3' DC B 22 -4.866 7.467 -3.019 1.00 0.00 O ATOM 370 C2' DC B 22 -5.583 5.614 -1.639 1.00 0.00 C ATOM 371 C1' DC B 22 -6.907 6.249 -1.206 1.00 0.00 C ATOM 372 N1 DC B 22 -7.551 5.707 0.031 1.00 0.00 N ATOM 373 C2 DC B 22 -8.493 6.484 0.722 1.00 0.00 C ATOM 374 O2 DC B 22 -8.752 7.640 0.380 1.00 0.00 O ATOM 375 N3 DC B 22 -9.137 6.005 1.820 1.00 0.00 N ATOM 376 C4 DC B 22 -8.820 4.798 2.245 1.00 0.00 C ATOM 377 N4 DC B 22 -9.436 4.348 3.297 1.00 0.00 N ATOM 378 C5 DC B 22 -7.837 3.992 1.637 1.00 0.00 C ATOM 379 C6 DC B 22 -7.219 4.485 0.542 1.00 0.00 C ATOM 0 H5' DC B 22 -8.320 5.002 -4.661 1.00 0.00 H new ATOM 0 H5'' DC B 22 -6.870 5.430 -5.546 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.125 7.167 -4.007 1.00 0.00 H new ATOM 0 H3' DC B 22 -4.805 5.584 -3.718 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.623 4.525 -1.624 1.00 0.00 H new ATOM 0 H2'' DC B 22 -4.753 5.912 -0.998 1.00 0.00 H new ATOM 0 H1' DC B 22 -6.744 7.286 -0.913 1.00 0.00 H new ATOM 0 H41 DC B 22 -9.219 3.419 3.657 1.00 0.00 H new ATOM 0 H42 DC B 22 -10.137 4.924 3.763 1.00 0.00 H new ATOM 0 H5 DC B 22 -7.588 3.018 2.031 1.00 0.00 H new ATOM 0 H6 DC B 22 -6.448 3.902 0.061 1.00 0.00 H new ATOM 391 P DG B 23 -4.320 8.210 -4.330 1.00 0.00 P ATOM 392 OP1 DG B 23 -4.487 9.645 -4.028 1.00 0.00 O ATOM 393 OP2 DG B 23 -4.969 7.672 -5.543 1.00 0.00 O ATOM 394 O5' DG B 23 -2.758 7.886 -4.413 1.00 0.00 O ATOM 395 C5' DG B 23 -2.297 6.610 -4.840 1.00 0.00 C ATOM 396 C4' DG B 23 -1.208 5.997 -3.951 1.00 0.00 C ATOM 397 O4' DG B 23 0.013 5.805 -4.647 1.00 0.00 O ATOM 398 C3' DG B 23 -0.763 6.769 -2.710 1.00 0.00 C ATOM 399 O3' DG B 23 -1.729 6.672 -1.672 1.00 0.00 O ATOM 400 C2' DG B 23 0.499 5.967 -2.387 1.00 0.00 C ATOM 401 C1' DG B 23 0.911 5.280 -3.686 1.00 0.00 C ATOM 402 N9 DG B 23 2.360 5.538 -3.928 1.00 0.00 N ATOM 403 C8 DG B 23 3.412 4.925 -3.285 1.00 0.00 C ATOM 404 N7 DG B 23 4.587 5.408 -3.588 1.00 0.00 N ATOM 405 C5 DG B 23 4.300 6.458 -4.463 1.00 0.00 C ATOM 406 C6 DG B 23 5.174 7.394 -5.117 1.00 0.00 C ATOM 407 O6 DG B 23 6.406 7.450 -5.098 1.00 0.00 O ATOM 408 N1 DG B 23 4.505 8.342 -5.855 1.00 0.00 N ATOM 409 C2 DG B 23 3.158 8.393 -5.946 1.00 0.00 C ATOM 410 N2 DG B 23 2.667 9.352 -6.664 1.00 0.00 N ATOM 411 N3 DG B 23 2.307 7.519 -5.413 1.00 0.00 N ATOM 412 C4 DG B 23 2.937 6.567 -4.658 1.00 0.00 C ATOM 0 H5' DG B 23 -1.912 6.698 -5.856 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.145 5.926 -4.879 1.00 0.00 H new ATOM 0 H4' DG B 23 -1.729 5.089 -3.647 1.00 0.00 H new ATOM 0 H3' DG B 23 -0.620 7.842 -2.836 1.00 0.00 H new ATOM 0 H2' DG B 23 1.293 6.620 -2.023 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.305 5.234 -1.604 1.00 0.00 H new ATOM 0 H1' DG B 23 0.837 4.193 -3.697 1.00 0.00 H new ATOM 0 H8 DG B 23 3.277 4.112 -2.587 1.00 0.00 H new ATOM 0 H1 DG B 23 5.052 9.040 -6.358 1.00 0.00 H new ATOM 0 H21 DG B 23 1.657 9.443 -6.771 1.00 0.00 H new ATOM 0 H22 DG B 23 3.291 10.016 -7.123 1.00 0.00 H new ATOM 424 P DC B 24 -1.984 7.845 -0.625 1.00 0.00 P ATOM 425 OP1 DC B 24 -3.190 7.546 0.166 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.969 9.140 -1.336 1.00 0.00 O ATOM 427 O5' DC B 24 -0.729 7.843 0.354 1.00 0.00 O ATOM 428 C5' DC B 24 -0.618 6.932 1.430 1.00 0.00 C ATOM 429 C4' DC B 24 0.833 6.743 1.911 1.00 0.00 C ATOM 430 O4' DC B 24 1.049 5.462 2.499 1.00 0.00 O ATOM 431 C3' DC B 24 1.900 6.865 0.817 1.00 0.00 C ATOM 432 O3' DC B 24 2.849 7.842 1.204 1.00 0.00 O ATOM 433 C2' DC B 24 2.499 5.461 0.705 1.00 0.00 C ATOM 434 C1' DC B 24 1.582 4.557 1.537 1.00 0.00 C ATOM 435 N1 DC B 24 0.555 3.776 0.777 1.00 0.00 N ATOM 436 C2 DC B 24 -0.739 3.574 1.283 1.00 0.00 C ATOM 437 O2 DC B 24 -0.996 3.656 2.487 1.00 0.00 O ATOM 438 N3 DC B 24 -1.747 3.279 0.445 1.00 0.00 N ATOM 439 C4 DC B 24 -1.459 2.952 -0.790 1.00 0.00 C ATOM 440 N4 DC B 24 -2.496 2.898 -1.569 1.00 0.00 N ATOM 441 C5 DC B 24 -0.116 2.790 -1.241 1.00 0.00 C ATOM 442 C6 DC B 24 0.873 3.182 -0.414 1.00 0.00 C ATOM 0 H5' DC B 24 -1.022 5.967 1.125 1.00 0.00 H new ATOM 0 H5'' DC B 24 -1.228 7.285 2.262 1.00 0.00 H new ATOM 0 H4' DC B 24 0.944 7.556 2.628 1.00 0.00 H new ATOM 0 H3' DC B 24 1.513 7.189 -0.149 1.00 0.00 H new ATOM 0 H2' DC B 24 2.537 5.132 -0.334 1.00 0.00 H new ATOM 0 H2'' DC B 24 3.521 5.439 1.084 1.00 0.00 H new ATOM 0 H1' DC B 24 2.129 3.725 1.980 1.00 0.00 H new ATOM 0 H41 DC B 24 -2.383 2.652 -2.552 1.00 0.00 H new ATOM 0 H42 DC B 24 -3.424 3.101 -1.198 1.00 0.00 H new ATOM 0 H5 DC B 24 0.101 2.368 -2.211 1.00 0.00 H new ATOM 0 H6 DC B 24 1.906 3.029 -0.688 1.00 0.00 H new ATOM 454 P DC B 25 3.998 8.377 0.235 1.00 0.00 P ATOM 455 OP1 DC B 25 4.401 9.703 0.738 1.00 0.00 O ATOM 456 OP2 DC B 25 3.581 8.245 -1.176 1.00 0.00 O ATOM 457 O5' DC B 25 5.187 7.368 0.491 1.00 0.00 O ATOM 458 C5' DC B 25 5.648 7.139 1.820 1.00 0.00 C ATOM 459 C4' DC B 25 6.651 5.992 1.817 1.00 0.00 C ATOM 460 O4' DC B 25 6.135 4.897 1.060 1.00 0.00 O ATOM 461 C3' DC B 25 7.951 6.368 1.113 1.00 0.00 C ATOM 462 O3' DC B 25 8.922 7.058 1.897 1.00 0.00 O ATOM 463 C2' DC B 25 8.421 4.977 0.721 1.00 0.00 C ATOM 464 C1' DC B 25 7.225 4.068 0.710 1.00 0.00 C ATOM 465 N1 DC B 25 7.170 3.336 -0.567 1.00 0.00 N ATOM 466 C2 DC B 25 8.168 2.385 -0.850 1.00 0.00 C ATOM 467 O2 DC B 25 9.123 2.151 -0.097 1.00 0.00 O ATOM 468 N3 DC B 25 8.153 1.709 -2.018 1.00 0.00 N ATOM 469 C4 DC B 25 7.118 1.885 -2.804 1.00 0.00 C ATOM 470 N4 DC B 25 7.177 1.188 -3.895 1.00 0.00 N ATOM 471 C5 DC B 25 6.077 2.828 -2.588 1.00 0.00 C ATOM 472 C6 DC B 25 6.150 3.554 -1.447 1.00 0.00 C ATOM 0 H5' DC B 25 4.808 6.900 2.472 1.00 0.00 H new ATOM 0 H5'' DC B 25 6.113 8.042 2.216 1.00 0.00 H new ATOM 0 H4' DC B 25 6.828 5.746 2.864 1.00 0.00 H new ATOM 0 H3' DC B 25 7.804 7.090 0.310 1.00 0.00 H new ATOM 0 H2' DC B 25 8.893 4.997 -0.261 1.00 0.00 H new ATOM 0 H2'' DC B 25 9.169 4.615 1.427 1.00 0.00 H new ATOM 0 HO3' DC B 25 9.712 7.247 1.348 1.00 0.00 H new ATOM 0 H1' DC B 25 7.240 3.250 1.431 1.00 0.00 H new ATOM 0 H41 DC B 25 6.424 1.248 -4.580 1.00 0.00 H new ATOM 0 H42 DC B 25 7.977 0.579 -4.069 1.00 0.00 H new ATOM 0 H5 DC B 25 5.271 2.959 -3.295 1.00 0.00 H new ATOM 0 H6 DC B 25 5.403 4.304 -1.234 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.403 -5.082 -3.493 1.00 0.00 ZN