USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 210 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 38 HIS HE2 : A 38 HIS NE2 : A1050 ZNZN :(H bumps) USER MOD Single : A 28 GLN : amide:sc= 1.78 K(o=1.8,f=-9.1!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -171:sc= 1.58 (180deg=1.46) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 179:sc= 0.699 (180deg=0.698) USER MOD Single : A 47 GLN : amide:sc= 0.841 K(o=0.84,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 23 -8.218 2.574 -2.868 1.00 0.00 N ATOM 2 CA ARG A 23 -8.424 3.977 -3.322 1.00 0.00 C ATOM 3 C ARG A 23 -7.853 5.004 -2.335 1.00 0.00 C ATOM 4 O ARG A 23 -7.303 6.003 -2.796 1.00 0.00 O ATOM 5 CB ARG A 23 -9.904 4.302 -3.643 1.00 0.00 C ATOM 6 CG ARG A 23 -10.405 3.919 -5.053 1.00 0.00 C ATOM 7 CD ARG A 23 -10.306 2.447 -5.483 1.00 0.00 C ATOM 8 NE ARG A 23 -10.888 1.535 -4.486 1.00 0.00 N ATOM 9 CZ ARG A 23 -11.167 0.255 -4.613 1.00 0.00 C ATOM 10 NH1 ARG A 23 -11.066 -0.391 -5.737 1.00 0.00 N ATOM 11 NH2 ARG A 23 -11.529 -0.392 -3.552 1.00 0.00 N ATOM 0 HA ARG A 23 -7.864 4.057 -4.254 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.531 3.796 -2.909 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.055 5.373 -3.507 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.450 4.218 -5.128 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.850 4.516 -5.777 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.817 2.314 -6.436 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.260 2.187 -5.643 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.103 1.948 -3.579 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.757 0.095 -6.579 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.296 -1.384 -5.777 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.590 0.091 -2.656 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.753 -1.385 -3.612 1.00 0.00 H new ATOM 27 N ALA A 24 -7.947 4.796 -1.012 1.00 0.00 N ATOM 28 CA ALA A 24 -7.585 5.802 0.006 1.00 0.00 C ATOM 29 C ALA A 24 -6.536 5.307 1.040 1.00 0.00 C ATOM 30 O ALA A 24 -6.831 5.241 2.238 1.00 0.00 O ATOM 31 CB ALA A 24 -8.886 6.323 0.638 1.00 0.00 C ATOM 0 H ALA A 24 -8.279 3.918 -0.613 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.064 6.628 -0.478 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.649 7.070 1.396 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.510 6.774 -0.133 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.423 5.495 1.100 1.00 0.00 H new ATOM 37 N PRO A 25 -5.295 4.974 0.619 1.00 0.00 N ATOM 38 CA PRO A 25 -4.240 4.435 1.495 1.00 0.00 C ATOM 39 C PRO A 25 -3.745 5.395 2.594 1.00 0.00 C ATOM 40 O PRO A 25 -3.092 4.958 3.547 1.00 0.00 O ATOM 41 CB PRO A 25 -3.093 4.048 0.555 1.00 0.00 C ATOM 42 CG PRO A 25 -3.274 4.966 -0.649 1.00 0.00 C ATOM 43 CD PRO A 25 -4.790 5.096 -0.744 1.00 0.00 C ATOM 0 HA PRO A 25 -4.644 3.595 2.060 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.122 4.197 1.028 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.150 2.998 0.268 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -2.793 5.932 -0.498 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.847 4.536 -1.555 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.072 6.055 -1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.208 4.320 -1.385 1.00 0.00 H new ATOM 51 N ARG A 26 -4.069 6.697 2.516 1.00 0.00 N ATOM 52 CA ARG A 26 -3.698 7.724 3.516 1.00 0.00 C ATOM 53 C ARG A 26 -4.174 7.431 4.949 1.00 0.00 C ATOM 54 O ARG A 26 -3.641 8.012 5.894 1.00 0.00 O ATOM 55 CB ARG A 26 -4.131 9.122 3.020 1.00 0.00 C ATOM 56 CG ARG A 26 -5.646 9.414 3.108 1.00 0.00 C ATOM 57 CD ARG A 26 -6.010 10.497 4.139 1.00 0.00 C ATOM 58 NE ARG A 26 -5.553 10.157 5.504 1.00 0.00 N ATOM 59 CZ ARG A 26 -6.178 10.334 6.652 1.00 0.00 C ATOM 60 NH1 ARG A 26 -7.341 10.915 6.738 1.00 0.00 N ATOM 61 NH2 ARG A 26 -5.622 9.914 7.752 1.00 0.00 N ATOM 0 H ARG A 26 -4.609 7.078 1.739 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.612 7.697 3.600 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.598 9.876 3.599 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -3.816 9.235 1.983 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.004 9.724 2.127 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.170 8.493 3.362 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.566 11.446 3.837 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.091 10.639 4.146 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.630 9.728 5.566 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.805 11.254 5.895 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.787 11.030 7.648 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.712 9.454 7.720 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.096 10.045 8.646 1.00 0.00 H new ATOM 75 N ARG A 27 -5.152 6.531 5.123 1.00 0.00 N ATOM 76 CA ARG A 27 -5.589 5.966 6.421 1.00 0.00 C ATOM 77 C ARG A 27 -4.502 5.168 7.162 1.00 0.00 C ATOM 78 O ARG A 27 -4.606 4.976 8.373 1.00 0.00 O ATOM 79 CB ARG A 27 -6.841 5.095 6.199 1.00 0.00 C ATOM 80 CG ARG A 27 -6.559 3.826 5.372 1.00 0.00 C ATOM 81 CD ARG A 27 -7.839 3.050 5.056 1.00 0.00 C ATOM 82 NE ARG A 27 -7.598 2.083 3.968 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.123 2.110 2.759 1.00 0.00 C ATOM 84 NH1 ARG A 27 -8.995 2.991 2.370 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.787 1.235 1.866 1.00 0.00 N ATOM 0 H ARG A 27 -5.685 6.158 4.337 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.817 6.812 7.070 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.251 4.806 7.167 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.603 5.688 5.694 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.064 4.103 4.441 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.871 3.182 5.920 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.184 2.526 5.947 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.630 3.742 4.767 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.959 1.314 4.172 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.311 3.716 3.015 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.364 2.958 1.420 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.106 0.510 2.093 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.203 1.270 0.935 1.00 0.00 H new ATOM 99 N GLN A 28 -3.480 4.705 6.438 1.00 0.00 N ATOM 100 CA GLN A 28 -2.457 3.762 6.909 1.00 0.00 C ATOM 101 C GLN A 28 -1.020 4.218 6.579 1.00 0.00 C ATOM 102 O GLN A 28 -0.063 3.756 7.204 1.00 0.00 O ATOM 103 CB GLN A 28 -2.741 2.404 6.235 1.00 0.00 C ATOM 104 CG GLN A 28 -2.124 1.207 6.974 1.00 0.00 C ATOM 105 CD GLN A 28 -1.890 0.014 6.056 1.00 0.00 C ATOM 106 OE1 GLN A 28 -0.766 -0.424 5.864 1.00 0.00 O ATOM 107 NE2 GLN A 28 -2.897 -0.558 5.440 1.00 0.00 N ATOM 0 H GLN A 28 -3.335 4.987 5.469 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.514 3.698 7.996 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.819 2.261 6.167 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.357 2.427 5.215 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.177 1.509 7.421 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.782 0.910 7.791 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.846 -0.212 5.583 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.731 -1.349 4.818 1.00 0.00 H new ATOM 116 N GLY A 29 -0.842 5.080 5.567 1.00 0.00 N ATOM 117 CA GLY A 29 0.472 5.357 4.966 1.00 0.00 C ATOM 118 C GLY A 29 1.144 4.098 4.396 1.00 0.00 C ATOM 119 O GLY A 29 2.373 4.020 4.350 1.00 0.00 O ATOM 0 H GLY A 29 -1.606 5.605 5.141 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.355 6.092 4.170 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.124 5.802 5.718 1.00 0.00 H new ATOM 123 N CYS A 30 0.332 3.098 4.024 1.00 0.00 N ATOM 124 CA CYS A 30 0.704 1.744 3.605 1.00 0.00 C ATOM 125 C CYS A 30 1.731 0.995 4.495 1.00 0.00 C ATOM 126 O CYS A 30 2.362 0.045 4.028 1.00 0.00 O ATOM 127 CB CYS A 30 1.109 1.805 2.123 1.00 0.00 C ATOM 128 SG CYS A 30 -0.355 1.924 1.079 1.00 0.00 S ATOM 0 H CYS A 30 -0.680 3.228 4.008 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.175 1.114 3.742 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.757 2.664 1.951 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.681 0.916 1.858 1.00 0.00 H new ATOM 133 N TRP A 31 1.933 1.377 5.761 1.00 0.00 N ATOM 134 CA TRP A 31 3.034 0.848 6.585 1.00 0.00 C ATOM 135 C TRP A 31 2.959 -0.665 6.914 1.00 0.00 C ATOM 136 O TRP A 31 3.969 -1.262 7.295 1.00 0.00 O ATOM 137 CB TRP A 31 3.190 1.707 7.846 1.00 0.00 C ATOM 138 CG TRP A 31 4.567 1.673 8.440 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.896 1.194 9.661 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.825 2.107 7.830 1.00 0.00 C ATOM 141 NE1 TRP A 31 6.262 1.299 9.849 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.887 1.847 8.747 1.00 0.00 C ATOM 143 CE3 TRP A 31 6.177 2.690 6.590 1.00 0.00 C ATOM 144 CZ2 TRP A 31 8.226 2.142 8.451 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.520 2.980 6.278 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.544 2.707 7.203 1.00 0.00 C ATOM 0 H TRP A 31 1.345 2.056 6.244 1.00 0.00 H new ATOM 0 HA TRP A 31 3.931 0.922 5.971 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.935 2.739 7.604 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.474 1.369 8.595 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.198 0.791 10.380 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.748 1.008 10.697 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.404 2.916 5.871 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 9.003 1.938 9.173 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.765 3.416 5.321 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.571 2.931 6.956 1.00 0.00 H new ATOM 157 N LYS A 32 1.799 -1.304 6.699 1.00 0.00 N ATOM 158 CA LYS A 32 1.563 -2.761 6.793 1.00 0.00 C ATOM 159 C LYS A 32 1.204 -3.384 5.431 1.00 0.00 C ATOM 160 O LYS A 32 1.583 -4.524 5.158 1.00 0.00 O ATOM 161 CB LYS A 32 0.471 -3.003 7.851 1.00 0.00 C ATOM 162 CG LYS A 32 0.258 -4.493 8.170 1.00 0.00 C ATOM 163 CD LYS A 32 -0.747 -4.721 9.310 1.00 0.00 C ATOM 164 CE LYS A 32 -2.165 -4.267 8.935 1.00 0.00 C ATOM 165 NZ LYS A 32 -3.136 -4.550 10.025 1.00 0.00 N ATOM 0 H LYS A 32 0.953 -0.796 6.441 1.00 0.00 H new ATOM 0 HA LYS A 32 2.483 -3.259 7.099 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.738 -2.476 8.767 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.468 -2.575 7.500 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.094 -5.005 7.274 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.214 -4.942 8.439 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.764 -5.779 9.571 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.417 -4.179 10.196 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.161 -3.199 8.719 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -2.481 -4.775 8.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.083 -4.231 9.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -3.158 -5.573 10.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.847 -4.045 10.887 1.00 0.00 H new ATOM 179 N CYS A 33 0.554 -2.612 4.556 1.00 0.00 N ATOM 180 CA CYS A 33 0.335 -2.879 3.129 1.00 0.00 C ATOM 181 C CYS A 33 1.655 -3.200 2.385 1.00 0.00 C ATOM 182 O CYS A 33 1.723 -4.117 1.556 1.00 0.00 O ATOM 183 CB CYS A 33 -0.356 -1.614 2.600 1.00 0.00 C ATOM 184 SG CYS A 33 -0.788 -1.730 0.856 1.00 0.00 S ATOM 0 H CYS A 33 0.139 -1.725 4.843 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.277 -3.766 2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.259 -1.429 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.301 -0.757 2.750 1.00 0.00 H new ATOM 189 N GLY A 34 2.729 -2.485 2.743 1.00 0.00 N ATOM 190 CA GLY A 34 4.114 -2.847 2.426 1.00 0.00 C ATOM 191 C GLY A 34 5.106 -1.688 2.279 1.00 0.00 C ATOM 192 O GLY A 34 6.227 -1.940 1.846 1.00 0.00 O ATOM 0 H GLY A 34 2.656 -1.617 3.274 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.480 -3.513 3.207 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.114 -3.416 1.496 1.00 0.00 H new ATOM 196 N LYS A 35 4.744 -0.429 2.575 1.00 0.00 N ATOM 197 CA LYS A 35 5.538 0.790 2.275 1.00 0.00 C ATOM 198 C LYS A 35 6.968 0.811 2.833 1.00 0.00 C ATOM 199 O LYS A 35 7.804 1.541 2.300 1.00 0.00 O ATOM 200 CB LYS A 35 4.747 2.033 2.725 1.00 0.00 C ATOM 201 CG LYS A 35 5.294 3.392 2.243 1.00 0.00 C ATOM 202 CD LYS A 35 5.196 3.602 0.717 1.00 0.00 C ATOM 203 CE LYS A 35 6.489 4.146 0.090 1.00 0.00 C ATOM 204 NZ LYS A 35 7.523 3.090 -0.101 1.00 0.00 N ATOM 0 H LYS A 35 3.864 -0.217 3.045 1.00 0.00 H new ATOM 0 HA LYS A 35 5.685 0.790 1.195 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.720 1.932 2.375 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.713 2.043 3.814 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.748 4.191 2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.338 3.480 2.545 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.943 2.654 0.243 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.380 4.293 0.505 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.258 4.601 -0.873 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.893 4.934 0.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.422 3.531 -0.382 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.656 2.569 0.789 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.214 2.431 -0.844 1.00 0.00 H new ATOM 218 N THR A 36 7.282 -0.046 3.806 1.00 0.00 N ATOM 219 CA THR A 36 8.657 -0.396 4.217 1.00 0.00 C ATOM 220 C THR A 36 9.581 -0.777 3.043 1.00 0.00 C ATOM 221 O THR A 36 10.798 -0.607 3.145 1.00 0.00 O ATOM 222 CB THR A 36 8.636 -1.544 5.242 1.00 0.00 C ATOM 223 OG1 THR A 36 7.907 -2.640 4.726 1.00 0.00 O ATOM 224 CG2 THR A 36 7.969 -1.132 6.556 1.00 0.00 C ATOM 0 H THR A 36 6.571 -0.534 4.350 1.00 0.00 H new ATOM 0 HA THR A 36 9.070 0.508 4.664 1.00 0.00 H new ATOM 0 HB THR A 36 9.676 -1.810 5.433 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.900 -3.367 5.383 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.978 -1.974 7.248 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.514 -0.296 6.995 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.939 -0.832 6.363 1.00 0.00 H new ATOM 232 N GLY A 37 9.018 -1.208 1.905 1.00 0.00 N ATOM 233 CA GLY A 37 9.711 -1.317 0.612 1.00 0.00 C ATOM 234 C GLY A 37 8.832 -1.233 -0.653 1.00 0.00 C ATOM 235 O GLY A 37 9.384 -1.128 -1.750 1.00 0.00 O ATOM 0 H GLY A 37 8.041 -1.498 1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.460 -0.527 0.559 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.247 -2.266 0.592 1.00 0.00 H new ATOM 239 N HIS A 38 7.495 -1.282 -0.551 1.00 0.00 N ATOM 240 CA HIS A 38 6.600 -1.399 -1.714 1.00 0.00 C ATOM 241 C HIS A 38 6.503 -0.140 -2.588 1.00 0.00 C ATOM 242 O HIS A 38 6.693 0.993 -2.126 1.00 0.00 O ATOM 243 CB HIS A 38 5.197 -1.937 -1.323 1.00 0.00 C ATOM 244 CG HIS A 38 4.064 -0.982 -0.948 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.013 0.388 -1.095 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.806 -1.365 -0.553 1.00 0.00 C ATOM 247 CE1 HIS A 38 2.773 0.811 -0.795 1.00 0.00 C ATOM 248 NE2 HIS A 38 1.990 -0.226 -0.449 1.00 0.00 N ATOM 0 H HIS A 38 7.003 -1.242 0.341 1.00 0.00 H new ATOM 0 HA HIS A 38 7.082 -2.142 -2.349 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.842 -2.541 -2.158 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.338 -2.612 -0.479 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.789 0.983 -1.384 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.494 -2.380 -0.354 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.450 1.841 -0.827 1.00 0.00 H new ATOM 256 N VAL A 39 6.030 -0.367 -3.814 1.00 0.00 N ATOM 257 CA VAL A 39 5.541 0.626 -4.782 1.00 0.00 C ATOM 258 C VAL A 39 4.046 0.353 -5.018 1.00 0.00 C ATOM 259 O VAL A 39 3.573 -0.768 -4.808 1.00 0.00 O ATOM 260 CB VAL A 39 6.371 0.532 -6.087 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.925 1.519 -7.175 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.857 0.811 -5.814 1.00 0.00 C ATOM 0 H VAL A 39 5.973 -1.315 -4.187 1.00 0.00 H new ATOM 0 HA VAL A 39 5.657 1.643 -4.406 1.00 0.00 H new ATOM 0 HB VAL A 39 6.209 -0.485 -6.445 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.552 1.395 -8.058 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.885 1.325 -7.438 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.021 2.539 -6.803 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.418 0.739 -6.746 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.969 1.813 -5.400 1.00 0.00 H new ATOM 0 HG23 VAL A 39 8.240 0.079 -5.103 1.00 0.00 H new ATOM 272 N MET A 40 3.285 1.362 -5.456 1.00 0.00 N ATOM 273 CA MET A 40 1.816 1.304 -5.595 1.00 0.00 C ATOM 274 C MET A 40 1.288 0.205 -6.544 1.00 0.00 C ATOM 275 O MET A 40 0.106 -0.140 -6.491 1.00 0.00 O ATOM 276 CB MET A 40 1.265 2.685 -5.995 1.00 0.00 C ATOM 277 CG MET A 40 1.733 3.831 -5.080 1.00 0.00 C ATOM 278 SD MET A 40 1.562 3.576 -3.286 1.00 0.00 S ATOM 279 CE MET A 40 -0.245 3.565 -3.119 1.00 0.00 C ATOM 0 H MET A 40 3.676 2.263 -5.731 1.00 0.00 H new ATOM 0 HA MET A 40 1.443 1.020 -4.611 1.00 0.00 H new ATOM 0 HB2 MET A 40 1.568 2.904 -7.019 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.176 2.647 -5.986 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.783 4.030 -5.296 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.177 4.729 -5.349 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.513 3.417 -2.073 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.648 4.516 -3.466 1.00 0.00 H new ATOM 0 HE3 MET A 40 -0.661 2.755 -3.718 1.00 0.00 H new ATOM 289 N ALA A 41 2.152 -0.384 -7.379 1.00 0.00 N ATOM 290 CA ALA A 41 1.860 -1.564 -8.197 1.00 0.00 C ATOM 291 C ALA A 41 1.614 -2.854 -7.375 1.00 0.00 C ATOM 292 O ALA A 41 0.837 -3.709 -7.809 1.00 0.00 O ATOM 293 CB ALA A 41 3.020 -1.753 -9.182 1.00 0.00 C ATOM 0 H ALA A 41 3.104 -0.040 -7.507 1.00 0.00 H new ATOM 0 HA ALA A 41 0.922 -1.387 -8.723 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.829 -2.627 -9.805 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.109 -0.869 -9.813 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.948 -1.898 -8.628 1.00 0.00 H new ATOM 299 N LYS A 42 2.222 -2.995 -6.183 1.00 0.00 N ATOM 300 CA LYS A 42 1.886 -4.055 -5.208 1.00 0.00 C ATOM 301 C LYS A 42 0.611 -3.662 -4.457 1.00 0.00 C ATOM 302 O LYS A 42 -0.447 -4.244 -4.693 1.00 0.00 O ATOM 303 CB LYS A 42 3.072 -4.291 -4.242 1.00 0.00 C ATOM 304 CG LYS A 42 2.792 -5.396 -3.200 1.00 0.00 C ATOM 305 CD LYS A 42 3.796 -5.350 -2.036 1.00 0.00 C ATOM 306 CE LYS A 42 3.612 -6.481 -1.012 1.00 0.00 C ATOM 307 NZ LYS A 42 2.363 -6.353 -0.209 1.00 0.00 N ATOM 0 H LYS A 42 2.966 -2.374 -5.865 1.00 0.00 H new ATOM 0 HA LYS A 42 1.702 -4.995 -5.729 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.956 -4.560 -4.820 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.302 -3.360 -3.723 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.780 -5.282 -2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.840 -6.372 -3.683 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.808 -5.399 -2.439 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.702 -4.392 -1.525 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.603 -7.437 -1.535 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.469 -6.495 -0.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.290 -7.154 0.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.386 -5.463 0.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.540 -6.352 -0.845 1.00 0.00 H new ATOM 321 N CYS A 43 0.738 -2.634 -3.616 1.00 0.00 N ATOM 322 CA CYS A 43 -0.241 -2.016 -2.720 1.00 0.00 C ATOM 323 C CYS A 43 -1.671 -2.626 -2.695 1.00 0.00 C ATOM 324 O CYS A 43 -2.546 -2.175 -3.437 1.00 0.00 O ATOM 325 CB CYS A 43 -0.229 -0.517 -3.041 1.00 0.00 C ATOM 326 SG CYS A 43 -1.223 0.399 -1.847 1.00 0.00 S ATOM 0 H CYS A 43 1.637 -2.159 -3.538 1.00 0.00 H new ATOM 0 HA CYS A 43 0.068 -2.224 -1.696 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.796 -0.146 -3.029 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.616 -0.352 -4.046 1.00 0.00 H new ATOM 331 N PRO A 44 -1.950 -3.631 -1.843 1.00 0.00 N ATOM 332 CA PRO A 44 -3.313 -4.057 -1.517 1.00 0.00 C ATOM 333 C PRO A 44 -4.308 -2.918 -1.214 1.00 0.00 C ATOM 334 O PRO A 44 -5.449 -2.979 -1.670 1.00 0.00 O ATOM 335 CB PRO A 44 -3.158 -5.006 -0.328 1.00 0.00 C ATOM 336 CG PRO A 44 -1.795 -5.648 -0.582 1.00 0.00 C ATOM 337 CD PRO A 44 -0.981 -4.519 -1.215 1.00 0.00 C ATOM 0 HA PRO A 44 -3.762 -4.532 -2.389 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.183 -4.472 0.622 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.955 -5.749 -0.297 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -1.339 -6.002 0.343 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -1.874 -6.508 -1.247 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.397 -3.990 -0.462 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -0.276 -4.910 -1.949 1.00 0.00 H new ATOM 345 N GLU A 45 -3.902 -1.851 -0.511 1.00 0.00 N ATOM 346 CA GLU A 45 -4.769 -0.693 -0.198 1.00 0.00 C ATOM 347 C GLU A 45 -5.267 0.087 -1.436 1.00 0.00 C ATOM 348 O GLU A 45 -6.259 0.819 -1.351 1.00 0.00 O ATOM 349 CB GLU A 45 -4.068 0.259 0.791 1.00 0.00 C ATOM 350 CG GLU A 45 -3.877 -0.301 2.211 1.00 0.00 C ATOM 351 CD GLU A 45 -5.161 -0.219 3.053 1.00 0.00 C ATOM 352 OE1 GLU A 45 -6.180 -0.841 2.676 1.00 0.00 O ATOM 353 OE2 GLU A 45 -5.193 0.504 4.078 1.00 0.00 O ATOM 0 H GLU A 45 -2.957 -1.761 -0.138 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.662 -1.115 0.263 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.091 0.523 0.387 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.646 1.181 0.855 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.553 -1.340 2.148 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.082 0.251 2.712 1.00 0.00 H new ATOM 360 N ARG A 46 -4.659 -0.120 -2.615 1.00 0.00 N ATOM 361 CA ARG A 46 -5.187 0.316 -3.923 1.00 0.00 C ATOM 362 C ARG A 46 -6.605 -0.209 -4.186 1.00 0.00 C ATOM 363 O ARG A 46 -7.425 0.530 -4.730 1.00 0.00 O ATOM 364 CB ARG A 46 -4.213 -0.165 -5.013 1.00 0.00 C ATOM 365 CG ARG A 46 -4.498 0.361 -6.431 1.00 0.00 C ATOM 366 CD ARG A 46 -3.513 -0.225 -7.459 1.00 0.00 C ATOM 367 NE ARG A 46 -3.631 -1.696 -7.562 1.00 0.00 N ATOM 368 CZ ARG A 46 -2.838 -2.606 -7.021 1.00 0.00 C ATOM 369 NH1 ARG A 46 -1.714 -2.320 -6.439 1.00 0.00 N ATOM 370 NH2 ARG A 46 -3.178 -3.859 -7.035 1.00 0.00 N ATOM 0 H ARG A 46 -3.766 -0.606 -2.690 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.263 1.403 -3.930 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.203 0.131 -4.730 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.231 -1.255 -5.037 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.518 0.105 -6.717 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.428 1.449 -6.438 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.698 0.223 -8.435 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.494 0.038 -7.176 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.413 -2.049 -8.113 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.402 -1.351 -6.382 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.143 -3.064 -6.039 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.059 -4.144 -7.464 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.565 -4.559 -6.617 1.00 0.00 H new ATOM 384 N GLN A 47 -6.917 -1.434 -3.751 1.00 0.00 N ATOM 385 CA GLN A 47 -8.161 -2.151 -4.089 1.00 0.00 C ATOM 386 C GLN A 47 -8.940 -2.693 -2.872 1.00 0.00 C ATOM 387 O GLN A 47 -10.149 -2.906 -2.979 1.00 0.00 O ATOM 388 CB GLN A 47 -7.837 -3.283 -5.081 1.00 0.00 C ATOM 389 CG GLN A 47 -7.458 -2.744 -6.472 1.00 0.00 C ATOM 390 CD GLN A 47 -7.040 -3.850 -7.439 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.878 -3.981 -7.799 1.00 0.00 O ATOM 392 NE2 GLN A 47 -7.950 -4.682 -7.900 1.00 0.00 N ATOM 0 H GLN A 47 -6.301 -1.971 -3.140 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.830 -1.420 -4.544 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.016 -3.883 -4.689 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.700 -3.943 -5.171 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.306 -2.202 -6.891 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.642 -2.029 -6.370 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -8.923 -4.586 -7.609 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.682 -5.423 -8.548 1.00 0.00 H new ATOM 401 N ALA A 48 -8.301 -2.857 -1.709 1.00 0.00 N ATOM 402 CA ALA A 48 -8.946 -3.264 -0.452 1.00 0.00 C ATOM 403 C ALA A 48 -9.849 -2.176 0.183 1.00 0.00 C ATOM 404 O ALA A 48 -10.682 -2.486 1.040 1.00 0.00 O ATOM 405 CB ALA A 48 -7.846 -3.702 0.525 1.00 0.00 C ATOM 0 H ALA A 48 -7.297 -2.707 -1.611 1.00 0.00 H new ATOM 0 HA ALA A 48 -9.625 -4.086 -0.679 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -8.298 -4.010 1.468 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.292 -4.538 0.098 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -7.165 -2.870 0.704 1.00 0.00 H new ATOM 411 N GLY A 49 -9.705 -0.913 -0.244 1.00 0.00 N ATOM 412 CA GLY A 49 -10.518 0.238 0.186 1.00 0.00 C ATOM 413 C GLY A 49 -10.217 1.470 -0.644 1.00 0.00 C ATOM 414 O GLY A 49 -9.306 2.241 -0.276 1.00 0.00 O ATOM 415 OXT GLY A 49 -10.794 1.588 -1.739 1.00 0.00 O ATOM 0 H GLY A 49 -8.991 -0.653 -0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.576 -0.010 0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.324 0.450 1.237 1.00 0.00 H new TER 419 GLY A 49 HETATM 420 ZN ZN A1050 -0.026 0.102 -0.059 1.00 0.00 ZN