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= 2.1 K(o=2.1,f=-9.1!) USER MOD Single : A 32 LYS NZ :NH3+ -163:sc= 1.03 (180deg=0.796) USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 2.56 (180deg=2.52) 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+ -171:sc= 0.716 (180deg=0.673) USER MOD Single : A 47 GLN : amide:sc= 1.46 K(o=1.5,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 23 -8.781 0.219 1.137 1.00 0.00 N ATOM 2 CA ARG A 23 -9.253 1.167 0.096 1.00 0.00 C ATOM 3 C ARG A 23 -8.120 1.930 -0.597 1.00 0.00 C ATOM 4 O ARG A 23 -8.011 1.823 -1.817 1.00 0.00 O ATOM 5 CB ARG A 23 -10.334 2.143 0.605 1.00 0.00 C ATOM 6 CG ARG A 23 -11.726 1.529 0.853 1.00 0.00 C ATOM 7 CD ARG A 23 -12.277 0.683 -0.311 1.00 0.00 C ATOM 8 NE ARG A 23 -11.860 -0.726 -0.195 1.00 0.00 N ATOM 9 CZ ARG A 23 -11.190 -1.489 -1.032 1.00 0.00 C ATOM 10 NH1 ARG A 23 -10.768 -1.081 -2.193 1.00 0.00 N ATOM 11 NH2 ARG A 23 -10.902 -2.690 -0.648 1.00 0.00 N ATOM 0 HA ARG A 23 -9.716 0.528 -0.655 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.984 2.591 1.535 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.437 2.951 -0.119 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.679 0.905 1.746 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -12.430 2.334 1.063 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -13.365 0.742 -0.323 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -11.925 1.092 -1.258 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.135 -1.183 0.674 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.952 -0.124 -2.495 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.253 -1.718 -2.801 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.193 -3.014 0.274 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.384 -3.313 -1.267 1.00 0.00 H new ATOM 27 N ALA A 24 -7.341 2.756 0.113 1.00 0.00 N ATOM 28 CA ALA A 24 -6.334 3.653 -0.468 1.00 0.00 C ATOM 29 C ALA A 24 -5.237 4.037 0.556 1.00 0.00 C ATOM 30 O ALA A 24 -5.540 4.142 1.749 1.00 0.00 O ATOM 31 CB ALA A 24 -7.050 4.921 -0.963 1.00 0.00 C ATOM 0 H ALA A 24 -7.395 2.821 1.130 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.838 3.137 -1.290 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.321 5.604 -1.399 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.790 4.650 -1.716 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.547 5.409 -0.125 1.00 0.00 H new ATOM 37 N PRO A 25 -3.986 4.310 0.121 1.00 0.00 N ATOM 38 CA PRO A 25 -2.862 4.677 0.997 1.00 0.00 C ATOM 39 C PRO A 25 -3.177 5.742 2.057 1.00 0.00 C ATOM 40 O PRO A 25 -2.710 5.646 3.195 1.00 0.00 O ATOM 41 CB PRO A 25 -1.752 5.156 0.054 1.00 0.00 C ATOM 42 CG PRO A 25 -2.005 4.361 -1.223 1.00 0.00 C ATOM 43 CD PRO A 25 -3.526 4.227 -1.263 1.00 0.00 C ATOM 0 HA PRO A 25 -2.581 3.809 1.593 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.811 6.230 -0.123 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -0.762 4.954 0.463 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.625 4.881 -2.102 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.517 3.387 -1.193 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.969 5.018 -1.867 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -3.820 3.279 -1.713 1.00 0.00 H new ATOM 51 N ARG A 26 -4.026 6.722 1.711 1.00 0.00 N ATOM 52 CA ARG A 26 -4.458 7.854 2.554 1.00 0.00 C ATOM 53 C ARG A 26 -5.173 7.503 3.874 1.00 0.00 C ATOM 54 O ARG A 26 -5.506 8.424 4.623 1.00 0.00 O ATOM 55 CB ARG A 26 -5.292 8.829 1.695 1.00 0.00 C ATOM 56 CG ARG A 26 -6.700 8.306 1.330 1.00 0.00 C ATOM 57 CD ARG A 26 -7.827 9.255 1.768 1.00 0.00 C ATOM 58 NE ARG A 26 -7.837 9.467 3.231 1.00 0.00 N ATOM 59 CZ ARG A 26 -8.752 10.094 3.945 1.00 0.00 C ATOM 60 NH1 ARG A 26 -9.827 10.601 3.412 1.00 0.00 N ATOM 61 NH2 ARG A 26 -8.588 10.224 5.230 1.00 0.00 N ATOM 0 H ARG A 26 -4.454 6.750 0.786 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.539 8.323 2.905 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.395 9.772 2.232 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.747 9.043 0.776 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.757 8.156 0.252 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.851 7.332 1.796 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.709 10.214 1.264 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.787 8.846 1.455 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.045 9.084 3.748 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.985 10.520 2.408 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.511 11.079 3.999 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.756 9.842 5.679 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.292 10.708 5.788 1.00 0.00 H new ATOM 75 N ARG A 27 -5.437 6.221 4.167 1.00 0.00 N ATOM 76 CA ARG A 27 -6.019 5.750 5.448 1.00 0.00 C ATOM 77 C ARG A 27 -5.083 4.863 6.283 1.00 0.00 C ATOM 78 O ARG A 27 -5.415 4.547 7.425 1.00 0.00 O ATOM 79 CB ARG A 27 -7.402 5.108 5.192 1.00 0.00 C ATOM 80 CG ARG A 27 -7.376 3.661 4.660 1.00 0.00 C ATOM 81 CD ARG A 27 -7.588 2.610 5.765 1.00 0.00 C ATOM 82 NE ARG A 27 -7.450 1.248 5.228 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.395 0.437 4.799 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.669 0.681 4.895 1.00 0.00 N ATOM 85 NH2 ARG A 27 -8.056 -0.656 4.192 1.00 0.00 N ATOM 0 H ARG A 27 -5.251 5.462 3.512 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.158 6.628 6.079 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.968 5.124 6.123 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.944 5.729 4.479 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.151 3.544 3.902 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.420 3.477 4.170 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.863 2.765 6.564 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.578 2.733 6.204 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.498 0.884 5.182 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.991 1.548 5.325 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.346 0.005 4.540 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.070 -0.877 4.053 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.775 -1.295 3.853 1.00 0.00 H new ATOM 99 N GLN A 28 -3.922 4.480 5.742 1.00 0.00 N ATOM 100 CA GLN A 28 -2.997 3.508 6.351 1.00 0.00 C ATOM 101 C GLN A 28 -1.519 3.956 6.335 1.00 0.00 C ATOM 102 O GLN A 28 -0.690 3.380 7.042 1.00 0.00 O ATOM 103 CB GLN A 28 -3.152 2.162 5.605 1.00 0.00 C ATOM 104 CG GLN A 28 -2.771 0.947 6.470 1.00 0.00 C ATOM 105 CD GLN A 28 -2.230 -0.225 5.656 1.00 0.00 C ATOM 106 OE1 GLN A 28 -1.050 -0.545 5.697 1.00 0.00 O ATOM 107 NE2 GLN A 28 -3.038 -0.920 4.890 1.00 0.00 N ATOM 0 H GLN A 28 -3.588 4.843 4.849 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.263 3.416 7.404 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.184 2.054 5.272 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.528 2.174 4.711 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.021 1.250 7.201 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.647 0.619 7.030 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.027 -0.675 4.837 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.677 -1.705 4.348 1.00 0.00 H new ATOM 116 N GLY A 29 -1.153 4.940 5.502 1.00 0.00 N ATOM 117 CA GLY A 29 0.247 5.245 5.165 1.00 0.00 C ATOM 118 C GLY A 29 1.021 4.026 4.638 1.00 0.00 C ATOM 119 O GLY A 29 2.237 3.946 4.831 1.00 0.00 O ATOM 0 H GLY A 29 -1.825 5.552 5.039 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.270 6.034 4.414 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.751 5.633 6.050 1.00 0.00 H new ATOM 123 N CYS A 30 0.296 3.060 4.056 1.00 0.00 N ATOM 124 CA CYS A 30 0.689 1.694 3.698 1.00 0.00 C ATOM 125 C CYS A 30 1.583 0.937 4.717 1.00 0.00 C ATOM 126 O CYS A 30 2.319 0.026 4.333 1.00 0.00 O ATOM 127 CB CYS A 30 1.243 1.711 2.262 1.00 0.00 C ATOM 128 SG CYS A 30 -0.099 2.039 1.094 1.00 0.00 S ATOM 0 H CYS A 30 -0.676 3.236 3.800 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.211 1.080 3.742 1.00 0.00 H new ATOM 0 HB2 CYS A 30 2.014 2.476 2.169 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.713 0.755 2.032 1.00 0.00 H new ATOM 133 N TRP A 31 1.554 1.283 6.010 1.00 0.00 N ATOM 134 CA TRP A 31 2.515 0.777 7.007 1.00 0.00 C ATOM 135 C TRP A 31 2.478 -0.746 7.266 1.00 0.00 C ATOM 136 O TRP A 31 3.447 -1.300 7.792 1.00 0.00 O ATOM 137 CB TRP A 31 2.388 1.576 8.317 1.00 0.00 C ATOM 138 CG TRP A 31 3.678 2.181 8.786 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.798 1.492 9.110 1.00 0.00 C ATOM 140 CD2 TRP A 31 4.021 3.593 8.944 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.809 2.375 9.438 1.00 0.00 N ATOM 142 CE2 TRP A 31 5.391 3.683 9.338 1.00 0.00 C ATOM 143 CE3 TRP A 31 3.321 4.809 8.776 1.00 0.00 C ATOM 144 CZ2 TRP A 31 6.037 4.911 9.537 1.00 0.00 C ATOM 145 CZ3 TRP A 31 3.958 6.050 8.984 1.00 0.00 C ATOM 146 CH2 TRP A 31 5.313 6.103 9.358 1.00 0.00 C ATOM 0 H TRP A 31 0.862 1.924 6.399 1.00 0.00 H new ATOM 0 HA TRP A 31 3.498 0.937 6.564 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.655 2.370 8.177 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.001 0.919 9.096 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.887 0.416 9.112 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.748 2.093 9.719 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.282 4.788 8.484 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.078 4.941 9.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 3.401 6.966 8.855 1.00 0.00 H new ATOM 0 HH2 TRP A 31 5.796 7.057 9.507 1.00 0.00 H new ATOM 157 N LYS A 32 1.405 -1.436 6.857 1.00 0.00 N ATOM 158 CA LYS A 32 1.244 -2.905 6.898 1.00 0.00 C ATOM 159 C LYS A 32 1.071 -3.511 5.497 1.00 0.00 C ATOM 160 O LYS A 32 1.489 -4.648 5.271 1.00 0.00 O ATOM 161 CB LYS A 32 0.059 -3.225 7.832 1.00 0.00 C ATOM 162 CG LYS A 32 -0.276 -4.712 8.061 1.00 0.00 C ATOM 163 CD LYS A 32 0.649 -5.478 9.028 1.00 0.00 C ATOM 164 CE LYS A 32 2.080 -5.774 8.549 1.00 0.00 C ATOM 165 NZ LYS A 32 2.114 -6.577 7.296 1.00 0.00 N ATOM 0 H LYS A 32 0.585 -0.969 6.470 1.00 0.00 H new ATOM 0 HA LYS A 32 2.151 -3.365 7.291 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.261 -2.771 8.802 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.829 -2.737 7.431 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.296 -4.779 8.438 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.259 -5.219 7.096 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.715 -4.908 9.955 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.171 -6.427 9.271 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.606 -4.833 8.387 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.617 -6.308 9.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.061 -6.989 7.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.409 -7.340 7.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.895 -5.964 6.485 1.00 0.00 H new ATOM 179 N CYS A 33 0.529 -2.736 4.557 1.00 0.00 N ATOM 180 CA CYS A 33 0.475 -2.990 3.116 1.00 0.00 C ATOM 181 C CYS A 33 1.873 -3.211 2.487 1.00 0.00 C ATOM 182 O CYS A 33 2.072 -4.139 1.691 1.00 0.00 O ATOM 183 CB CYS A 33 -0.265 -1.769 2.558 1.00 0.00 C ATOM 184 SG CYS A 33 -0.169 -1.621 0.770 1.00 0.00 S ATOM 0 H CYS A 33 0.084 -1.851 4.800 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.039 -3.921 2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.313 -1.824 2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.147 -0.867 3.011 1.00 0.00 H new ATOM 189 N GLY A 34 2.862 -2.409 2.898 1.00 0.00 N ATOM 190 CA GLY A 34 4.281 -2.642 2.601 1.00 0.00 C ATOM 191 C GLY A 34 5.168 -1.404 2.434 1.00 0.00 C ATOM 192 O GLY A 34 6.221 -1.527 1.814 1.00 0.00 O ATOM 0 H GLY A 34 2.698 -1.569 3.453 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.699 -3.253 3.401 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.344 -3.230 1.685 1.00 0.00 H new ATOM 196 N LYS A 35 4.794 -0.218 2.937 1.00 0.00 N ATOM 197 CA LYS A 35 5.522 1.064 2.756 1.00 0.00 C ATOM 198 C LYS A 35 7.029 1.014 3.055 1.00 0.00 C ATOM 199 O LYS A 35 7.796 1.785 2.482 1.00 0.00 O ATOM 200 CB LYS A 35 4.815 2.151 3.586 1.00 0.00 C ATOM 201 CG LYS A 35 5.291 3.591 3.305 1.00 0.00 C ATOM 202 CD LYS A 35 6.310 4.152 4.317 1.00 0.00 C ATOM 203 CE LYS A 35 5.799 4.254 5.763 1.00 0.00 C ATOM 204 NZ LYS A 35 4.611 5.137 5.880 1.00 0.00 N ATOM 0 H LYS A 35 3.950 -0.113 3.500 1.00 0.00 H new ATOM 0 HA LYS A 35 5.483 1.300 1.692 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.743 2.094 3.396 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.963 1.934 4.644 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.735 3.623 2.310 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.421 4.248 3.287 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.198 3.520 4.305 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.620 5.143 3.986 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.546 3.258 6.128 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.596 4.635 6.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.354 5.242 6.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 4.832 6.071 5.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 3.814 4.717 5.361 1.00 0.00 H new ATOM 218 N THR A 36 7.462 0.075 3.896 1.00 0.00 N ATOM 219 CA THR A 36 8.872 -0.263 4.166 1.00 0.00 C ATOM 220 C THR A 36 9.702 -0.614 2.915 1.00 0.00 C ATOM 221 O THR A 36 10.931 -0.511 2.961 1.00 0.00 O ATOM 222 CB THR A 36 8.958 -1.424 5.172 1.00 0.00 C ATOM 223 OG1 THR A 36 8.200 -2.522 4.704 1.00 0.00 O ATOM 224 CG2 THR A 36 8.397 -1.036 6.543 1.00 0.00 C ATOM 0 H THR A 36 6.815 -0.501 4.435 1.00 0.00 H new ATOM 0 HA THR A 36 9.309 0.647 4.578 1.00 0.00 H new ATOM 0 HB THR A 36 10.013 -1.679 5.271 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.260 -3.259 5.347 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.477 -1.885 7.222 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.964 -0.196 6.944 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.350 -0.751 6.440 1.00 0.00 H new ATOM 232 N GLY A 37 9.071 -0.975 1.787 1.00 0.00 N ATOM 233 CA GLY A 37 9.754 -1.176 0.497 1.00 0.00 C ATOM 234 C GLY A 37 8.878 -1.372 -0.756 1.00 0.00 C ATOM 235 O GLY A 37 9.433 -1.519 -1.848 1.00 0.00 O ATOM 0 H GLY A 37 8.065 -1.137 1.743 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.401 -0.316 0.323 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.402 -2.048 0.593 1.00 0.00 H new ATOM 239 N HIS A 38 7.543 -1.404 -0.646 1.00 0.00 N ATOM 240 CA HIS A 38 6.631 -1.643 -1.776 1.00 0.00 C ATOM 241 C HIS A 38 6.568 -0.485 -2.790 1.00 0.00 C ATOM 242 O HIS A 38 7.018 0.634 -2.526 1.00 0.00 O ATOM 243 CB HIS A 38 5.222 -2.040 -1.272 1.00 0.00 C ATOM 244 CG HIS A 38 4.228 -0.939 -0.934 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.447 0.420 -0.850 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.882 -1.126 -0.751 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.264 1.029 -0.641 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.269 0.125 -0.573 1.00 0.00 N ATOM 0 H HIS A 38 7.059 -1.263 0.241 1.00 0.00 H new ATOM 0 HA HIS A 38 7.053 -2.481 -2.331 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.766 -2.674 -2.032 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.351 -2.653 -0.380 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.351 0.885 -0.932 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.376 -2.080 -0.745 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.132 2.096 -0.542 1.00 0.00 H new ATOM 256 N VAL A 39 5.896 -0.742 -3.913 1.00 0.00 N ATOM 257 CA VAL A 39 5.525 0.238 -4.947 1.00 0.00 C ATOM 258 C VAL A 39 4.015 0.126 -5.189 1.00 0.00 C ATOM 259 O VAL A 39 3.431 -0.946 -5.005 1.00 0.00 O ATOM 260 CB VAL A 39 6.345 -0.005 -6.237 1.00 0.00 C ATOM 261 CG1 VAL A 39 6.007 0.984 -7.363 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.852 0.123 -5.970 1.00 0.00 C ATOM 0 H VAL A 39 5.578 -1.684 -4.142 1.00 0.00 H new ATOM 0 HA VAL A 39 5.755 1.252 -4.620 1.00 0.00 H new ATOM 0 HB VAL A 39 6.081 -1.015 -6.550 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.616 0.760 -8.239 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.952 0.894 -7.622 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.213 2.001 -7.028 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.402 -0.053 -6.895 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.072 1.125 -5.602 1.00 0.00 H new ATOM 0 HG23 VAL A 39 8.153 -0.612 -5.224 1.00 0.00 H new ATOM 272 N MET A 40 3.369 1.221 -5.605 1.00 0.00 N ATOM 273 CA MET A 40 1.908 1.307 -5.764 1.00 0.00 C ATOM 274 C MET A 40 1.300 0.291 -6.755 1.00 0.00 C ATOM 275 O MET A 40 0.097 0.036 -6.711 1.00 0.00 O ATOM 276 CB MET A 40 1.489 2.745 -6.121 1.00 0.00 C ATOM 277 CG MET A 40 1.814 3.755 -5.008 1.00 0.00 C ATOM 278 SD MET A 40 1.030 3.411 -3.404 1.00 0.00 S ATOM 279 CE MET A 40 1.674 4.796 -2.429 1.00 0.00 C ATOM 0 H MET A 40 3.851 2.087 -5.845 1.00 0.00 H new ATOM 0 HA MET A 40 1.494 1.031 -4.794 1.00 0.00 H new ATOM 0 HB2 MET A 40 1.993 3.048 -7.039 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.418 2.767 -6.323 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.895 3.783 -4.868 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.509 4.748 -5.339 1.00 0.00 H new ATOM 0 HE1 MET A 40 1.288 4.735 -1.412 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.763 4.750 -2.407 1.00 0.00 H new ATOM 0 HE3 MET A 40 1.360 5.737 -2.881 1.00 0.00 H new ATOM 289 N ALA A 41 2.107 -0.346 -7.610 1.00 0.00 N ATOM 290 CA ALA A 41 1.690 -1.498 -8.413 1.00 0.00 C ATOM 291 C ALA A 41 1.191 -2.681 -7.549 1.00 0.00 C ATOM 292 O ALA A 41 0.142 -3.259 -7.846 1.00 0.00 O ATOM 293 CB ALA A 41 2.868 -1.910 -9.305 1.00 0.00 C ATOM 0 H ALA A 41 3.077 -0.073 -7.765 1.00 0.00 H new ATOM 0 HA ALA A 41 0.837 -1.210 -9.027 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.581 -2.768 -9.913 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.140 -1.079 -9.955 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.721 -2.177 -8.681 1.00 0.00 H new ATOM 299 N LYS A 42 1.896 -3.008 -6.454 1.00 0.00 N ATOM 300 CA LYS A 42 1.552 -4.092 -5.511 1.00 0.00 C ATOM 301 C LYS A 42 0.369 -3.703 -4.608 1.00 0.00 C ATOM 302 O LYS A 42 -0.654 -4.387 -4.596 1.00 0.00 O ATOM 303 CB LYS A 42 2.813 -4.419 -4.677 1.00 0.00 C ATOM 304 CG LYS A 42 2.647 -5.605 -3.702 1.00 0.00 C ATOM 305 CD LYS A 42 3.264 -5.304 -2.323 1.00 0.00 C ATOM 306 CE LYS A 42 3.018 -6.463 -1.347 1.00 0.00 C ATOM 307 NZ LYS A 42 3.441 -6.127 0.040 1.00 0.00 N ATOM 0 H LYS A 42 2.747 -2.512 -6.190 1.00 0.00 H new ATOM 0 HA LYS A 42 1.234 -4.974 -6.066 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.636 -4.637 -5.357 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.096 -3.534 -4.107 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.588 -5.833 -3.584 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.119 -6.492 -4.125 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.335 -5.134 -2.429 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.834 -4.387 -1.920 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.959 -6.720 -1.350 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.561 -7.345 -1.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.401 -6.981 0.632 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.414 -5.760 0.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.804 -5.404 0.432 1.00 0.00 H new ATOM 321 N CYS A 43 0.551 -2.606 -3.868 1.00 0.00 N ATOM 322 CA CYS A 43 -0.306 -2.017 -2.833 1.00 0.00 C ATOM 323 C CYS A 43 -1.539 -2.843 -2.358 1.00 0.00 C ATOM 324 O CYS A 43 -2.668 -2.563 -2.773 1.00 0.00 O ATOM 325 CB CYS A 43 -0.658 -0.595 -3.289 1.00 0.00 C ATOM 326 SG CYS A 43 -1.152 0.405 -1.865 1.00 0.00 S ATOM 0 H CYS A 43 1.395 -2.047 -3.993 1.00 0.00 H new ATOM 0 HA CYS A 43 0.272 -2.011 -1.909 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.200 -0.140 -3.784 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.467 -0.628 -4.019 1.00 0.00 H new ATOM 331 N PRO A 44 -1.363 -3.857 -1.482 1.00 0.00 N ATOM 332 CA PRO A 44 -2.456 -4.549 -0.791 1.00 0.00 C ATOM 333 C PRO A 44 -3.551 -3.657 -0.183 1.00 0.00 C ATOM 334 O PRO A 44 -4.708 -4.065 -0.176 1.00 0.00 O ATOM 335 CB PRO A 44 -1.781 -5.400 0.286 1.00 0.00 C ATOM 336 CG PRO A 44 -0.443 -5.749 -0.355 1.00 0.00 C ATOM 337 CD PRO A 44 -0.095 -4.486 -1.143 1.00 0.00 C ATOM 0 HA PRO A 44 -3.012 -5.130 -1.527 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.653 -4.848 1.217 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.362 -6.291 0.521 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.315 -5.978 0.394 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -0.523 -6.620 -1.005 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.526 -3.815 -0.549 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.471 -4.731 -2.042 1.00 0.00 H new ATOM 345 N GLU A 45 -3.242 -2.441 0.281 1.00 0.00 N ATOM 346 CA GLU A 45 -4.234 -1.461 0.762 1.00 0.00 C ATOM 347 C GLU A 45 -5.274 -1.059 -0.307 1.00 0.00 C ATOM 348 O GLU A 45 -6.418 -0.761 0.040 1.00 0.00 O ATOM 349 CB GLU A 45 -3.482 -0.240 1.328 1.00 0.00 C ATOM 350 CG GLU A 45 -4.322 0.991 1.693 1.00 0.00 C ATOM 351 CD GLU A 45 -5.498 0.724 2.643 1.00 0.00 C ATOM 352 OE1 GLU A 45 -6.602 1.250 2.383 1.00 0.00 O ATOM 353 OE2 GLU A 45 -5.354 0.003 3.660 1.00 0.00 O ATOM 0 H GLU A 45 -2.282 -2.101 0.336 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.823 -1.930 1.550 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.943 -0.558 2.220 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.734 0.066 0.596 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.668 1.734 2.150 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.711 1.431 0.774 1.00 0.00 H new ATOM 360 N ARG A 46 -4.940 -1.093 -1.603 1.00 0.00 N ATOM 361 CA ARG A 46 -5.920 -0.910 -2.691 1.00 0.00 C ATOM 362 C ARG A 46 -6.892 -2.091 -2.791 1.00 0.00 C ATOM 363 O ARG A 46 -8.100 -1.885 -2.940 1.00 0.00 O ATOM 364 CB ARG A 46 -5.159 -0.691 -4.006 1.00 0.00 C ATOM 365 CG ARG A 46 -6.078 -0.467 -5.223 1.00 0.00 C ATOM 366 CD ARG A 46 -5.268 -0.330 -6.519 1.00 0.00 C ATOM 367 NE ARG A 46 -4.433 -1.528 -6.738 1.00 0.00 N ATOM 368 CZ ARG A 46 -3.158 -1.565 -7.064 1.00 0.00 C ATOM 369 NH1 ARG A 46 -2.519 -0.523 -7.506 1.00 0.00 N ATOM 370 NH2 ARG A 46 -2.508 -2.679 -6.919 1.00 0.00 N ATOM 0 H ARG A 46 -3.986 -1.247 -1.931 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.532 -0.034 -2.476 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -4.501 0.171 -3.895 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.523 -1.556 -4.196 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -6.774 -1.301 -5.314 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.676 0.431 -5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -5.943 -0.191 -7.363 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -4.636 0.556 -6.467 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.897 -2.429 -6.624 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.006 0.367 -7.612 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.531 -0.595 -7.747 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.986 -3.505 -6.558 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.520 -2.729 -7.166 1.00 0.00 H new ATOM 384 N GLN A 47 -6.386 -3.322 -2.697 1.00 0.00 N ATOM 385 CA GLN A 47 -7.204 -4.539 -2.770 1.00 0.00 C ATOM 386 C GLN A 47 -8.066 -4.736 -1.507 1.00 0.00 C ATOM 387 O GLN A 47 -9.285 -4.895 -1.607 1.00 0.00 O ATOM 388 CB GLN A 47 -6.313 -5.777 -3.001 1.00 0.00 C ATOM 389 CG GLN A 47 -5.744 -5.909 -4.427 1.00 0.00 C ATOM 390 CD GLN A 47 -4.487 -5.081 -4.690 1.00 0.00 C ATOM 391 OE1 GLN A 47 -4.508 -4.065 -5.372 1.00 0.00 O ATOM 392 NE2 GLN A 47 -3.340 -5.500 -4.197 1.00 0.00 N ATOM 0 H GLN A 47 -5.391 -3.506 -2.567 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.881 -4.420 -3.616 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.483 -5.746 -2.295 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.892 -6.672 -2.772 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.519 -6.958 -4.618 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.514 -5.613 -5.140 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.308 -6.345 -3.627 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.483 -4.979 -4.385 1.00 0.00 H new ATOM 401 N ALA A 48 -7.451 -4.706 -0.322 1.00 0.00 N ATOM 402 CA ALA A 48 -8.046 -5.109 0.953 1.00 0.00 C ATOM 403 C ALA A 48 -8.703 -3.950 1.733 1.00 0.00 C ATOM 404 O ALA A 48 -8.417 -2.771 1.500 1.00 0.00 O ATOM 405 CB ALA A 48 -6.942 -5.774 1.787 1.00 0.00 C ATOM 0 H ALA A 48 -6.487 -4.388 -0.221 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.863 -5.801 0.746 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.351 -6.088 2.747 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.558 -6.644 1.254 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.133 -5.063 1.952 1.00 0.00 H new ATOM 411 N GLY A 49 -9.569 -4.312 2.693 1.00 0.00 N ATOM 412 CA GLY A 49 -10.380 -3.412 3.538 1.00 0.00 C ATOM 413 C GLY A 49 -11.009 -2.260 2.771 1.00 0.00 C ATOM 414 O GLY A 49 -10.542 -1.117 2.955 1.00 0.00 O ATOM 415 OXT GLY A 49 -11.913 -2.521 1.950 1.00 0.00 O ATOM 0 H GLY A 49 -9.733 -5.294 2.915 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.169 -3.991 4.019 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.752 -3.009 4.332 1.00 0.00 H new TER 419 GLY A 49 HETATM 420 ZN ZN A1050 0.246 0.314 -0.177 1.00 0.00 ZN