USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=4 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= 0.533 K(o=0.53,f=-3.1!) USER MOD Single : A 32 LYS NZ :NH3+ -140:sc= 0.917 (180deg=0.184) USER MOD Single : A 35 LYS NZ :NH3+ 162:sc= 1.16 (180deg=0.917) 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+ -152:sc= 1.26 (180deg=0.547) USER MOD Single : A 47 GLN : amide:sc= 0.703 K(o=0.7,f=-0.052) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 23 -8.738 -3.756 6.290 1.00 0.00 N ATOM 2 CA ARG A 23 -9.158 -3.113 5.016 1.00 0.00 C ATOM 3 C ARG A 23 -8.696 -1.654 4.971 1.00 0.00 C ATOM 4 O ARG A 23 -8.597 -1.005 6.014 1.00 0.00 O ATOM 5 CB ARG A 23 -10.680 -3.219 4.778 1.00 0.00 C ATOM 6 CG ARG A 23 -11.143 -4.662 4.501 1.00 0.00 C ATOM 7 CD ARG A 23 -12.642 -4.737 4.179 1.00 0.00 C ATOM 8 NE ARG A 23 -13.483 -4.404 5.346 1.00 0.00 N ATOM 9 CZ ARG A 23 -14.759 -4.064 5.329 1.00 0.00 C ATOM 10 NH1 ARG A 23 -15.442 -3.980 4.224 1.00 0.00 N ATOM 11 NH2 ARG A 23 -15.382 -3.801 6.441 1.00 0.00 N ATOM 0 HA ARG A 23 -8.674 -3.658 4.205 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.207 -2.835 5.651 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.956 -2.586 3.935 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.573 -5.071 3.667 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.928 -5.284 5.370 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.871 -4.053 3.362 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.887 -5.741 3.832 1.00 0.00 H new ATOM 0 HE ARG A 23 -13.032 -4.440 6.260 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -14.993 -4.180 3.330 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -16.426 -3.714 4.252 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -14.885 -3.857 7.330 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -16.368 -3.539 6.424 1.00 0.00 H new ATOM 27 N ALA A 24 -8.447 -1.124 3.768 1.00 0.00 N ATOM 28 CA ALA A 24 -8.024 0.262 3.504 1.00 0.00 C ATOM 29 C ALA A 24 -6.742 0.708 4.263 1.00 0.00 C ATOM 30 O ALA A 24 -6.803 1.581 5.136 1.00 0.00 O ATOM 31 CB ALA A 24 -9.226 1.205 3.684 1.00 0.00 C ATOM 0 H ALA A 24 -8.538 -1.671 2.912 1.00 0.00 H new ATOM 0 HA ALA A 24 -7.700 0.317 2.465 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.915 2.232 3.489 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.015 0.926 2.986 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.600 1.127 4.705 1.00 0.00 H new ATOM 37 N PRO A 25 -5.558 0.144 3.938 1.00 0.00 N ATOM 38 CA PRO A 25 -4.276 0.474 4.580 1.00 0.00 C ATOM 39 C PRO A 25 -3.792 1.922 4.365 1.00 0.00 C ATOM 40 O PRO A 25 -2.882 2.375 5.065 1.00 0.00 O ATOM 41 CB PRO A 25 -3.278 -0.554 4.043 1.00 0.00 C ATOM 42 CG PRO A 25 -3.844 -0.922 2.675 1.00 0.00 C ATOM 43 CD PRO A 25 -5.349 -0.869 2.911 1.00 0.00 C ATOM 0 HA PRO A 25 -4.387 0.424 5.663 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.275 -0.135 3.962 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.208 -1.424 4.696 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -3.530 -0.218 1.904 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.519 -1.912 2.355 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.879 -0.611 1.994 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.728 -1.838 3.236 1.00 0.00 H new ATOM 51 N ARG A 26 -4.444 2.697 3.482 1.00 0.00 N ATOM 52 CA ARG A 26 -4.292 4.163 3.372 1.00 0.00 C ATOM 53 C ARG A 26 -4.503 4.899 4.707 1.00 0.00 C ATOM 54 O ARG A 26 -3.871 5.935 4.921 1.00 0.00 O ATOM 55 CB ARG A 26 -5.233 4.681 2.264 1.00 0.00 C ATOM 56 CG ARG A 26 -5.247 6.210 2.069 1.00 0.00 C ATOM 57 CD ARG A 26 -3.867 6.803 1.744 1.00 0.00 C ATOM 58 NE ARG A 26 -3.900 8.278 1.735 1.00 0.00 N ATOM 59 CZ ARG A 26 -3.769 9.086 2.775 1.00 0.00 C ATOM 60 NH1 ARG A 26 -3.628 8.652 3.996 1.00 0.00 N ATOM 61 NH2 ARG A 26 -3.780 10.377 2.603 1.00 0.00 N ATOM 0 H ARG A 26 -5.108 2.315 2.808 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.259 4.379 3.100 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.948 4.214 1.321 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.247 4.351 2.489 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.938 6.459 1.264 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.630 6.680 2.975 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.140 6.459 2.479 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.534 6.440 0.772 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.039 8.724 0.828 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.615 7.649 4.183 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.531 9.315 4.765 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -3.890 10.766 1.666 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.679 10.999 3.405 1.00 0.00 H new ATOM 75 N ARG A 27 -5.297 4.335 5.631 1.00 0.00 N ATOM 76 CA ARG A 27 -5.456 4.785 7.037 1.00 0.00 C ATOM 77 C ARG A 27 -4.127 4.917 7.815 1.00 0.00 C ATOM 78 O ARG A 27 -4.063 5.623 8.820 1.00 0.00 O ATOM 79 CB ARG A 27 -6.422 3.812 7.763 1.00 0.00 C ATOM 80 CG ARG A 27 -5.694 2.521 8.173 1.00 0.00 C ATOM 81 CD ARG A 27 -6.541 1.371 8.709 1.00 0.00 C ATOM 82 NE ARG A 27 -5.625 0.254 9.030 1.00 0.00 N ATOM 83 CZ ARG A 27 -5.325 -0.764 8.245 1.00 0.00 C ATOM 84 NH1 ARG A 27 -6.044 -1.075 7.214 1.00 0.00 N ATOM 85 NH2 ARG A 27 -4.273 -1.490 8.455 1.00 0.00 N ATOM 0 H ARG A 27 -5.872 3.520 5.418 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.867 5.794 7.008 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.837 4.297 8.647 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.260 3.570 7.109 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.143 2.156 7.306 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.957 2.778 8.934 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.092 1.682 9.597 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.279 1.061 7.969 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.182 0.272 9.948 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.873 -0.526 6.986 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.781 -1.869 6.630 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -3.657 -1.280 9.240 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -4.061 -2.272 7.835 1.00 0.00 H new ATOM 99 N GLN A 28 -3.096 4.195 7.365 1.00 0.00 N ATOM 100 CA GLN A 28 -1.835 3.897 8.061 1.00 0.00 C ATOM 101 C GLN A 28 -0.622 4.177 7.144 1.00 0.00 C ATOM 102 O GLN A 28 0.474 3.660 7.361 1.00 0.00 O ATOM 103 CB GLN A 28 -1.936 2.427 8.532 1.00 0.00 C ATOM 104 CG GLN A 28 -0.888 1.953 9.552 1.00 0.00 C ATOM 105 CD GLN A 28 -1.255 0.615 10.205 1.00 0.00 C ATOM 106 OE1 GLN A 28 -2.219 -0.063 9.858 1.00 0.00 O ATOM 107 NE2 GLN A 28 -0.499 0.176 11.186 1.00 0.00 N ATOM 0 H GLN A 28 -3.120 3.772 6.437 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.678 4.541 8.927 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.925 2.276 8.966 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.871 1.784 7.654 1.00 0.00 H new ATOM 0 HG2 GLN A 28 0.078 1.857 9.056 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -0.774 2.711 10.327 1.00 0.00 H new ATOM 0 HE21 GLN A 28 0.307 0.721 11.492 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -0.718 -0.710 11.642 1.00 0.00 H new ATOM 116 N GLY A 29 -0.822 4.964 6.076 1.00 0.00 N ATOM 117 CA GLY A 29 0.199 5.283 5.068 1.00 0.00 C ATOM 118 C GLY A 29 0.830 4.057 4.398 1.00 0.00 C ATOM 119 O GLY A 29 2.003 4.109 4.026 1.00 0.00 O ATOM 0 H GLY A 29 -1.721 5.407 5.885 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.250 5.911 4.299 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.987 5.870 5.539 1.00 0.00 H new ATOM 123 N CYS A 30 0.079 2.954 4.284 1.00 0.00 N ATOM 124 CA CYS A 30 0.531 1.625 3.858 1.00 0.00 C ATOM 125 C CYS A 30 1.637 0.973 4.722 1.00 0.00 C ATOM 126 O CYS A 30 2.224 -0.017 4.285 1.00 0.00 O ATOM 127 CB CYS A 30 0.874 1.631 2.355 1.00 0.00 C ATOM 128 SG CYS A 30 -0.625 1.767 1.352 1.00 0.00 S ATOM 0 H CYS A 30 -0.918 2.967 4.499 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.319 0.965 4.029 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.541 2.464 2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.408 0.717 2.096 1.00 0.00 H new ATOM 133 N TRP A 31 1.940 1.449 5.935 1.00 0.00 N ATOM 134 CA TRP A 31 3.003 0.848 6.764 1.00 0.00 C ATOM 135 C TRP A 31 2.746 -0.630 7.134 1.00 0.00 C ATOM 136 O TRP A 31 3.688 -1.422 7.211 1.00 0.00 O ATOM 137 CB TRP A 31 3.267 1.717 7.999 1.00 0.00 C ATOM 138 CG TRP A 31 4.611 1.492 8.625 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.846 0.884 9.810 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.927 1.845 8.093 1.00 0.00 C ATOM 141 NE1 TRP A 31 6.208 0.836 10.048 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.923 1.409 9.018 1.00 0.00 C ATOM 143 CE3 TRP A 31 6.382 2.490 6.919 1.00 0.00 C ATOM 144 CZ2 TRP A 31 8.295 1.598 8.790 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.757 2.677 6.675 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.713 2.235 7.608 1.00 0.00 C ATOM 0 H TRP A 31 1.470 2.244 6.367 1.00 0.00 H new ATOM 0 HA TRP A 31 3.906 0.826 6.153 1.00 0.00 H new ATOM 0 HB2 TRP A 31 3.179 2.766 7.718 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.494 1.520 8.742 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.085 0.495 10.471 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.631 0.428 10.882 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.662 2.846 6.197 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 9.021 1.258 9.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 8.079 3.163 5.766 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.765 2.385 7.417 1.00 0.00 H new ATOM 157 N LYS A 32 1.471 -1.027 7.281 1.00 0.00 N ATOM 158 CA LYS A 32 1.027 -2.429 7.446 1.00 0.00 C ATOM 159 C LYS A 32 0.938 -3.213 6.121 1.00 0.00 C ATOM 160 O LYS A 32 1.071 -4.439 6.121 1.00 0.00 O ATOM 161 CB LYS A 32 -0.330 -2.413 8.185 1.00 0.00 C ATOM 162 CG LYS A 32 -1.018 -3.780 8.357 1.00 0.00 C ATOM 163 CD LYS A 32 -0.230 -4.778 9.227 1.00 0.00 C ATOM 164 CE LYS A 32 -0.609 -6.224 8.879 1.00 0.00 C ATOM 165 NZ LYS A 32 0.127 -6.706 7.679 1.00 0.00 N ATOM 0 H LYS A 32 0.695 -0.365 7.289 1.00 0.00 H new ATOM 0 HA LYS A 32 1.779 -2.961 8.029 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.179 -1.977 9.173 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.008 -1.752 7.645 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.002 -3.626 8.801 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -1.178 -4.220 7.373 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.840 -4.632 9.077 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.433 -4.588 10.281 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.390 -6.873 9.727 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.682 -6.287 8.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.511 -7.272 7.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 0.475 -5.891 7.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 0.932 -7.292 7.978 1.00 0.00 H new ATOM 179 N CYS A 33 0.698 -2.517 5.010 1.00 0.00 N ATOM 180 CA CYS A 33 0.517 -3.069 3.664 1.00 0.00 C ATOM 181 C CYS A 33 1.862 -3.428 2.994 1.00 0.00 C ATOM 182 O CYS A 33 2.018 -4.524 2.445 1.00 0.00 O ATOM 183 CB CYS A 33 -0.320 -2.025 2.898 1.00 0.00 C ATOM 184 SG CYS A 33 0.103 -1.835 1.152 1.00 0.00 S ATOM 0 H CYS A 33 0.620 -1.500 5.023 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.008 -4.024 3.678 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.372 -2.300 2.973 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.207 -1.059 3.390 1.00 0.00 H new ATOM 189 N GLY A 34 2.851 -2.533 3.096 1.00 0.00 N ATOM 190 CA GLY A 34 4.200 -2.743 2.568 1.00 0.00 C ATOM 191 C GLY A 34 5.057 -1.492 2.337 1.00 0.00 C ATOM 192 O GLY A 34 6.100 -1.620 1.705 1.00 0.00 O ATOM 0 H GLY A 34 2.733 -1.630 3.555 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.735 -3.399 3.255 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.115 -3.275 1.621 1.00 0.00 H new ATOM 196 N LYS A 35 4.679 -0.291 2.809 1.00 0.00 N ATOM 197 CA LYS A 35 5.431 0.978 2.610 1.00 0.00 C ATOM 198 C LYS A 35 6.917 0.922 3.019 1.00 0.00 C ATOM 199 O LYS A 35 7.722 1.712 2.526 1.00 0.00 O ATOM 200 CB LYS A 35 4.677 2.113 3.331 1.00 0.00 C ATOM 201 CG LYS A 35 5.286 3.527 3.229 1.00 0.00 C ATOM 202 CD LYS A 35 5.411 4.092 1.803 1.00 0.00 C ATOM 203 CE LYS A 35 4.072 4.263 1.067 1.00 0.00 C ATOM 204 NZ LYS A 35 3.193 5.268 1.720 1.00 0.00 N ATOM 0 H LYS A 35 3.825 -0.164 3.352 1.00 0.00 H new ATOM 0 HA LYS A 35 5.469 1.167 1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.662 2.151 2.936 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.599 1.852 4.386 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.676 4.210 3.820 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.277 3.511 3.683 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.911 5.059 1.851 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.051 3.431 1.218 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.262 4.565 0.037 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.556 3.303 1.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 2.458 5.574 1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.744 4.845 2.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.761 6.090 2.010 1.00 0.00 H new ATOM 218 N THR A 36 7.303 -0.054 3.841 1.00 0.00 N ATOM 219 CA THR A 36 8.699 -0.444 4.119 1.00 0.00 C ATOM 220 C THR A 36 9.546 -0.738 2.863 1.00 0.00 C ATOM 221 O THR A 36 10.773 -0.626 2.926 1.00 0.00 O ATOM 222 CB THR A 36 8.732 -1.674 5.042 1.00 0.00 C ATOM 223 OG1 THR A 36 7.941 -2.710 4.493 1.00 0.00 O ATOM 224 CG2 THR A 36 8.175 -1.368 6.434 1.00 0.00 C ATOM 0 H THR A 36 6.630 -0.622 4.356 1.00 0.00 H new ATOM 0 HA THR A 36 9.148 0.425 4.600 1.00 0.00 H new ATOM 0 HB THR A 36 9.778 -1.970 5.129 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.968 -3.491 5.085 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.219 -2.267 7.049 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.769 -0.581 6.899 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.140 -1.038 6.347 1.00 0.00 H new ATOM 232 N GLY A 37 8.930 -1.063 1.716 1.00 0.00 N ATOM 233 CA GLY A 37 9.624 -1.220 0.425 1.00 0.00 C ATOM 234 C GLY A 37 8.761 -1.412 -0.840 1.00 0.00 C ATOM 235 O GLY A 37 9.327 -1.548 -1.928 1.00 0.00 O ATOM 0 H GLY A 37 7.925 -1.226 1.656 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.250 -0.341 0.273 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.293 -2.077 0.507 1.00 0.00 H new ATOM 239 N HIS A 38 7.426 -1.453 -0.743 1.00 0.00 N ATOM 240 CA HIS A 38 6.516 -1.686 -1.878 1.00 0.00 C ATOM 241 C HIS A 38 6.451 -0.517 -2.882 1.00 0.00 C ATOM 242 O HIS A 38 6.914 0.595 -2.611 1.00 0.00 O ATOM 243 CB HIS A 38 5.108 -2.081 -1.373 1.00 0.00 C ATOM 244 CG HIS A 38 4.144 -0.977 -0.960 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.330 0.389 -1.001 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.842 -1.178 -0.585 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.167 0.986 -0.684 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.223 0.070 -0.401 1.00 0.00 N ATOM 0 H HIS A 38 6.936 -1.323 0.142 1.00 0.00 H new ATOM 0 HA HIS A 38 6.938 -2.519 -2.440 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.627 -2.664 -2.158 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.237 -2.744 -0.518 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.202 0.866 -1.232 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.368 -2.139 -0.452 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.012 2.055 -0.660 1.00 0.00 H new ATOM 256 N VAL A 39 5.754 -0.749 -3.996 1.00 0.00 N ATOM 257 CA VAL A 39 5.416 0.245 -5.031 1.00 0.00 C ATOM 258 C VAL A 39 3.902 0.192 -5.277 1.00 0.00 C ATOM 259 O VAL A 39 3.266 -0.840 -5.055 1.00 0.00 O ATOM 260 CB VAL A 39 6.229 -0.035 -6.322 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.994 1.014 -7.420 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.740 -0.050 -6.046 1.00 0.00 C ATOM 0 H VAL A 39 5.390 -1.676 -4.217 1.00 0.00 H new ATOM 0 HA VAL A 39 5.680 1.250 -4.703 1.00 0.00 H new ATOM 0 HB VAL A 39 5.879 -1.010 -6.662 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.590 0.763 -8.297 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.938 1.027 -7.691 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.286 1.998 -7.052 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.277 -0.249 -6.973 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.047 0.918 -5.649 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.969 -0.829 -5.319 1.00 0.00 H new ATOM 272 N MET A 40 3.297 1.284 -5.753 1.00 0.00 N ATOM 273 CA MET A 40 1.844 1.375 -5.987 1.00 0.00 C ATOM 274 C MET A 40 1.307 0.407 -7.065 1.00 0.00 C ATOM 275 O MET A 40 0.100 0.186 -7.144 1.00 0.00 O ATOM 276 CB MET A 40 1.438 2.827 -6.293 1.00 0.00 C ATOM 277 CG MET A 40 1.886 3.832 -5.218 1.00 0.00 C ATOM 278 SD MET A 40 1.527 3.408 -3.484 1.00 0.00 S ATOM 279 CE MET A 40 -0.287 3.359 -3.511 1.00 0.00 C ATOM 0 H MET A 40 3.801 2.138 -5.990 1.00 0.00 H new ATOM 0 HA MET A 40 1.373 1.053 -5.058 1.00 0.00 H new ATOM 0 HB2 MET A 40 1.864 3.120 -7.252 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.354 2.878 -6.397 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.962 3.974 -5.315 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.417 4.791 -5.436 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.659 3.111 -2.517 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.673 4.334 -3.810 1.00 0.00 H new ATOM 0 HE3 MET A 40 -0.620 2.603 -4.222 1.00 0.00 H new ATOM 289 N ALA A 41 2.185 -0.223 -7.857 1.00 0.00 N ATOM 290 CA ALA A 41 1.864 -1.356 -8.735 1.00 0.00 C ATOM 291 C ALA A 41 1.597 -2.687 -7.984 1.00 0.00 C ATOM 292 O ALA A 41 1.059 -3.629 -8.571 1.00 0.00 O ATOM 293 CB ALA A 41 3.021 -1.514 -9.729 1.00 0.00 C ATOM 0 H ALA A 41 3.167 0.050 -7.906 1.00 0.00 H new ATOM 0 HA ALA A 41 0.926 -1.134 -9.243 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.814 -2.349 -10.398 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.127 -0.599 -10.312 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.945 -1.706 -9.184 1.00 0.00 H new ATOM 299 N LYS A 42 1.954 -2.768 -6.691 1.00 0.00 N ATOM 300 CA LYS A 42 1.838 -3.952 -5.813 1.00 0.00 C ATOM 301 C LYS A 42 0.938 -3.703 -4.593 1.00 0.00 C ATOM 302 O LYS A 42 0.282 -4.633 -4.130 1.00 0.00 O ATOM 303 CB LYS A 42 3.263 -4.394 -5.419 1.00 0.00 C ATOM 304 CG LYS A 42 3.358 -5.593 -4.457 1.00 0.00 C ATOM 305 CD LYS A 42 2.625 -6.864 -4.911 1.00 0.00 C ATOM 306 CE LYS A 42 3.183 -7.471 -6.204 1.00 0.00 C ATOM 307 NZ LYS A 42 2.318 -8.580 -6.681 1.00 0.00 N ATOM 0 H LYS A 42 2.353 -1.968 -6.201 1.00 0.00 H new ATOM 0 HA LYS A 42 1.343 -4.757 -6.355 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.810 -4.640 -6.329 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.771 -3.545 -4.961 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.410 -5.835 -4.308 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.960 -5.292 -3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.682 -7.608 -4.117 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.570 -6.632 -5.055 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.252 -6.701 -6.972 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.194 -7.840 -6.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.891 -9.260 -7.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.888 -9.060 -5.865 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.569 -8.197 -7.292 1.00 0.00 H new ATOM 321 N CYS A 43 0.813 -2.456 -4.139 1.00 0.00 N ATOM 322 CA CYS A 43 -0.145 -2.016 -3.117 1.00 0.00 C ATOM 323 C CYS A 43 -1.601 -2.561 -3.285 1.00 0.00 C ATOM 324 O CYS A 43 -2.203 -2.963 -2.280 1.00 0.00 O ATOM 325 CB CYS A 43 -0.045 -0.484 -3.068 1.00 0.00 C ATOM 326 SG CYS A 43 -0.984 0.174 -1.674 1.00 0.00 S ATOM 0 H CYS A 43 1.397 -1.694 -4.484 1.00 0.00 H new ATOM 0 HA CYS A 43 0.122 -2.452 -2.154 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.000 -0.186 -2.982 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.422 -0.060 -3.999 1.00 0.00 H new ATOM 331 N PRO A 44 -2.182 -2.679 -4.504 1.00 0.00 N ATOM 332 CA PRO A 44 -3.473 -3.345 -4.740 1.00 0.00 C ATOM 333 C PRO A 44 -3.620 -4.777 -4.185 1.00 0.00 C ATOM 334 O PRO A 44 -4.733 -5.197 -3.867 1.00 0.00 O ATOM 335 CB PRO A 44 -3.672 -3.333 -6.258 1.00 0.00 C ATOM 336 CG PRO A 44 -2.936 -2.069 -6.687 1.00 0.00 C ATOM 337 CD PRO A 44 -1.740 -2.047 -5.740 1.00 0.00 C ATOM 0 HA PRO A 44 -4.237 -2.797 -4.188 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.254 -4.223 -6.727 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.728 -3.297 -6.527 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.626 -2.114 -7.731 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.557 -1.180 -6.577 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.894 -2.584 -6.170 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.409 -1.025 -5.557 1.00 0.00 H new ATOM 345 N GLU A 45 -2.523 -5.526 -4.021 1.00 0.00 N ATOM 346 CA GLU A 45 -2.505 -6.876 -3.422 1.00 0.00 C ATOM 347 C GLU A 45 -2.887 -6.878 -1.923 1.00 0.00 C ATOM 348 O GLU A 45 -3.259 -7.913 -1.367 1.00 0.00 O ATOM 349 CB GLU A 45 -1.092 -7.461 -3.624 1.00 0.00 C ATOM 350 CG GLU A 45 -0.941 -8.959 -3.329 1.00 0.00 C ATOM 351 CD GLU A 45 0.526 -9.388 -3.501 1.00 0.00 C ATOM 352 OE1 GLU A 45 0.919 -9.811 -4.615 1.00 0.00 O ATOM 353 OE2 GLU A 45 1.305 -9.259 -2.524 1.00 0.00 O ATOM 0 H GLU A 45 -1.597 -5.207 -4.307 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.258 -7.488 -3.918 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.789 -7.281 -4.655 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.398 -6.913 -2.987 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.273 -9.173 -2.313 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.577 -9.535 -4.000 1.00 0.00 H new ATOM 360 N ARG A 46 -2.803 -5.715 -1.261 1.00 0.00 N ATOM 361 CA ARG A 46 -2.741 -5.573 0.206 1.00 0.00 C ATOM 362 C ARG A 46 -3.938 -4.840 0.817 1.00 0.00 C ATOM 363 O ARG A 46 -4.002 -4.683 2.034 1.00 0.00 O ATOM 364 CB ARG A 46 -1.441 -4.823 0.561 1.00 0.00 C ATOM 365 CG ARG A 46 -0.150 -5.375 -0.070 1.00 0.00 C ATOM 366 CD ARG A 46 0.183 -6.785 0.431 1.00 0.00 C ATOM 367 NE ARG A 46 1.248 -7.406 -0.371 1.00 0.00 N ATOM 368 CZ ARG A 46 2.547 -7.208 -0.306 1.00 0.00 C ATOM 369 NH1 ARG A 46 3.111 -6.370 0.520 1.00 0.00 N ATOM 370 NH2 ARG A 46 3.299 -7.891 -1.116 1.00 0.00 N ATOM 0 H ARG A 46 -2.775 -4.817 -1.745 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.763 -6.578 0.628 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.552 -3.781 0.260 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -1.325 -4.831 1.645 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.257 -5.393 -1.155 1.00 0.00 H new ATOM 0 HG3 ARG A 46 0.679 -4.705 0.158 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.493 -6.737 1.475 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -0.712 -7.406 0.393 1.00 0.00 H new ATOM 0 HE ARG A 46 0.938 -8.080 -1.071 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.538 -5.824 1.163 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.125 -6.261 0.523 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.877 -8.551 -1.770 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.311 -7.768 -1.098 1.00 0.00 H new ATOM 384 N GLN A 47 -4.898 -4.400 -0.002 1.00 0.00 N ATOM 385 CA GLN A 47 -6.029 -3.555 0.423 1.00 0.00 C ATOM 386 C GLN A 47 -6.981 -4.216 1.441 1.00 0.00 C ATOM 387 O GLN A 47 -7.718 -3.514 2.135 1.00 0.00 O ATOM 388 CB GLN A 47 -6.803 -3.057 -0.810 1.00 0.00 C ATOM 389 CG GLN A 47 -5.934 -2.249 -1.789 1.00 0.00 C ATOM 390 CD GLN A 47 -5.270 -1.035 -1.139 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.921 -0.103 -0.681 1.00 0.00 O ATOM 392 NE2 GLN A 47 -3.960 -1.005 -1.053 1.00 0.00 N ATOM 0 H GLN A 47 -4.915 -4.622 -0.997 1.00 0.00 H new ATOM 0 HA GLN A 47 -5.590 -2.712 0.957 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.228 -3.913 -1.334 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -7.638 -2.439 -0.481 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.163 -2.899 -2.203 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.551 -1.915 -2.623 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.406 -1.774 -1.430 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.496 -0.212 -0.609 1.00 0.00 H new ATOM 401 N ALA A 48 -6.943 -5.547 1.570 1.00 0.00 N ATOM 402 CA ALA A 48 -7.635 -6.298 2.620 1.00 0.00 C ATOM 403 C ALA A 48 -7.057 -6.077 4.039 1.00 0.00 C ATOM 404 O ALA A 48 -7.784 -6.253 5.022 1.00 0.00 O ATOM 405 CB ALA A 48 -7.597 -7.784 2.239 1.00 0.00 C ATOM 0 H ALA A 48 -6.418 -6.144 0.932 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.659 -5.930 2.677 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -8.106 -8.369 3.005 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -8.097 -7.927 1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.561 -8.113 2.160 1.00 0.00 H new ATOM 411 N GLY A 49 -5.785 -5.664 4.157 1.00 0.00 N ATOM 412 CA GLY A 49 -5.067 -5.425 5.424 1.00 0.00 C ATOM 413 C GLY A 49 -5.095 -3.971 5.878 1.00 0.00 C ATOM 414 O GLY A 49 -4.151 -3.532 6.566 1.00 0.00 O ATOM 415 OXT GLY A 49 -6.100 -3.280 5.612 1.00 0.00 O ATOM 0 H GLY A 49 -5.203 -5.479 3.340 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -5.506 -6.048 6.203 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -4.030 -5.741 5.309 1.00 0.00 H new TER 419 GLY A 49 HETATM 420 ZN ZN A1050 0.214 0.105 0.140 1.00 0.00 ZN