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= 1.61 K(o=1.6,f=-9.9!) USER MOD Single : A 32 LYS NZ :NH3+ 159:sc= 1.23 (180deg=1.04) USER MOD Single : A 35 LYS NZ :NH3+ -127:sc= 0.52 (180deg=-0.226) 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+ -178:sc= 1.29 (180deg=1.21) USER MOD Single : A 47 GLN : amide:sc= 2.55 K(o=2.5,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 23 -10.560 1.142 0.317 1.00 0.00 N ATOM 2 CA ARG A 23 -9.148 1.327 -0.117 1.00 0.00 C ATOM 3 C ARG A 23 -8.669 2.753 0.184 1.00 0.00 C ATOM 4 O ARG A 23 -9.229 3.708 -0.357 1.00 0.00 O ATOM 5 CB ARG A 23 -8.976 0.954 -1.611 1.00 0.00 C ATOM 6 CG ARG A 23 -7.554 0.447 -1.932 1.00 0.00 C ATOM 7 CD ARG A 23 -7.523 -0.934 -2.611 1.00 0.00 C ATOM 8 NE ARG A 23 -8.243 -1.954 -1.825 1.00 0.00 N ATOM 9 CZ ARG A 23 -8.478 -3.205 -2.150 1.00 0.00 C ATOM 10 NH1 ARG A 23 -7.837 -3.836 -3.085 1.00 0.00 N ATOM 11 NH2 ARG A 23 -9.406 -3.836 -1.502 1.00 0.00 N ATOM 0 HA ARG A 23 -8.516 0.648 0.456 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.701 0.185 -1.876 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.196 1.826 -2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -7.058 1.170 -2.579 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.978 0.400 -1.008 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.968 -0.860 -3.603 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.488 -1.247 -2.749 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.602 -1.651 -0.919 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.106 -3.360 -3.613 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.064 -4.808 -3.292 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.928 -3.360 -0.766 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.615 -4.808 -1.728 1.00 0.00 H new ATOM 27 N ALA A 24 -7.672 2.911 1.062 1.00 0.00 N ATOM 28 CA ALA A 24 -7.082 4.201 1.455 1.00 0.00 C ATOM 29 C ALA A 24 -5.708 4.012 2.143 1.00 0.00 C ATOM 30 O ALA A 24 -5.598 3.163 3.036 1.00 0.00 O ATOM 31 CB ALA A 24 -8.042 4.912 2.426 1.00 0.00 C ATOM 0 H ALA A 24 -7.237 2.119 1.536 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.930 4.798 0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.615 5.869 2.724 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.000 5.080 1.933 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.192 4.291 3.309 1.00 0.00 H new ATOM 37 N PRO A 25 -4.663 4.791 1.800 1.00 0.00 N ATOM 38 CA PRO A 25 -3.362 4.715 2.474 1.00 0.00 C ATOM 39 C PRO A 25 -3.335 5.448 3.827 1.00 0.00 C ATOM 40 O PRO A 25 -2.729 4.952 4.778 1.00 0.00 O ATOM 41 CB PRO A 25 -2.372 5.329 1.478 1.00 0.00 C ATOM 42 CG PRO A 25 -3.210 6.348 0.707 1.00 0.00 C ATOM 43 CD PRO A 25 -4.597 5.705 0.664 1.00 0.00 C ATOM 0 HA PRO A 25 -3.114 3.685 2.729 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.535 5.805 1.989 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -1.952 4.573 0.814 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -3.231 7.315 1.210 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.815 6.518 -0.294 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.378 6.462 0.729 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -4.748 5.170 -0.274 1.00 0.00 H new ATOM 51 N ARG A 26 -4.000 6.609 3.948 1.00 0.00 N ATOM 52 CA ARG A 26 -3.879 7.550 5.087 1.00 0.00 C ATOM 53 C ARG A 26 -4.197 6.936 6.459 1.00 0.00 C ATOM 54 O ARG A 26 -3.527 7.250 7.443 1.00 0.00 O ATOM 55 CB ARG A 26 -4.753 8.786 4.796 1.00 0.00 C ATOM 56 CG ARG A 26 -4.600 9.893 5.853 1.00 0.00 C ATOM 57 CD ARG A 26 -5.391 11.147 5.462 1.00 0.00 C ATOM 58 NE ARG A 26 -5.302 12.186 6.509 1.00 0.00 N ATOM 59 CZ ARG A 26 -6.087 12.332 7.563 1.00 0.00 C ATOM 60 NH1 ARG A 26 -7.095 11.538 7.801 1.00 0.00 N ATOM 61 NH2 ARG A 26 -5.870 13.292 8.415 1.00 0.00 N ATOM 0 H ARG A 26 -4.657 6.933 3.238 1.00 0.00 H new ATOM 0 HA ARG A 26 -2.830 7.835 5.166 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.491 9.187 3.817 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.798 8.481 4.746 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.948 9.527 6.819 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -3.546 10.146 5.968 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.008 11.542 4.521 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.436 10.884 5.296 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.550 12.868 6.407 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.301 10.770 7.162 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.676 11.685 8.626 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.092 13.935 8.271 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -6.478 13.401 9.227 1.00 0.00 H new ATOM 75 N ARG A 27 -5.168 6.019 6.510 1.00 0.00 N ATOM 76 CA ARG A 27 -5.568 5.232 7.701 1.00 0.00 C ATOM 77 C ARG A 27 -4.459 4.354 8.310 1.00 0.00 C ATOM 78 O ARG A 27 -4.598 3.914 9.452 1.00 0.00 O ATOM 79 CB ARG A 27 -6.815 4.386 7.361 1.00 0.00 C ATOM 80 CG ARG A 27 -6.559 3.396 6.213 1.00 0.00 C ATOM 81 CD ARG A 27 -7.788 2.551 5.869 1.00 0.00 C ATOM 82 NE ARG A 27 -7.502 1.714 4.690 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.285 0.802 4.153 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.481 0.530 4.581 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.904 0.121 3.119 1.00 0.00 N ATOM 0 H ARG A 27 -5.728 5.788 5.689 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.795 5.960 8.480 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.130 3.836 8.248 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.637 5.049 7.089 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.245 3.948 5.327 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.736 2.736 6.486 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.057 1.921 6.717 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.642 3.198 5.669 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.598 1.857 4.241 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.864 1.036 5.379 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.037 -0.190 4.119 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.985 0.288 2.709 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.523 -0.582 2.715 1.00 0.00 H new ATOM 99 N GLN A 28 -3.380 4.089 7.565 1.00 0.00 N ATOM 100 CA GLN A 28 -2.308 3.151 7.935 1.00 0.00 C ATOM 101 C GLN A 28 -0.891 3.666 7.595 1.00 0.00 C ATOM 102 O GLN A 28 0.100 3.088 8.039 1.00 0.00 O ATOM 103 CB GLN A 28 -2.591 1.830 7.191 1.00 0.00 C ATOM 104 CG GLN A 28 -1.922 0.592 7.810 1.00 0.00 C ATOM 105 CD GLN A 28 -1.896 -0.559 6.815 1.00 0.00 C ATOM 106 OE1 GLN A 28 -0.948 -0.719 6.062 1.00 0.00 O ATOM 107 NE2 GLN A 28 -2.911 -1.393 6.759 1.00 0.00 N ATOM 0 H GLN A 28 -3.222 4.533 6.661 1.00 0.00 H new ATOM 0 HA GLN A 28 -2.314 3.022 9.017 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.669 1.668 7.162 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.256 1.930 6.159 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.905 0.837 8.117 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -2.462 0.291 8.708 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -3.708 -1.269 7.383 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.901 -2.164 6.091 1.00 0.00 H new ATOM 116 N GLY A 29 -0.764 4.710 6.767 1.00 0.00 N ATOM 117 CA GLY A 29 0.492 5.080 6.098 1.00 0.00 C ATOM 118 C GLY A 29 1.093 3.938 5.261 1.00 0.00 C ATOM 119 O GLY A 29 2.314 3.863 5.120 1.00 0.00 O ATOM 0 H GLY A 29 -1.541 5.331 6.539 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.312 5.939 5.452 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.218 5.392 6.849 1.00 0.00 H new ATOM 123 N CYS A 30 0.245 3.011 4.781 1.00 0.00 N ATOM 124 CA CYS A 30 0.592 1.690 4.239 1.00 0.00 C ATOM 125 C CYS A 30 1.636 0.879 5.064 1.00 0.00 C ATOM 126 O CYS A 30 2.310 0.001 4.522 1.00 0.00 O ATOM 127 CB CYS A 30 0.938 1.843 2.745 1.00 0.00 C ATOM 128 SG CYS A 30 -0.564 1.846 1.728 1.00 0.00 S ATOM 0 H CYS A 30 -0.761 3.177 4.761 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.287 1.052 4.334 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.489 2.770 2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.591 1.028 2.434 1.00 0.00 H new ATOM 133 N TRP A 31 1.781 1.134 6.372 1.00 0.00 N ATOM 134 CA TRP A 31 2.788 0.517 7.257 1.00 0.00 C ATOM 135 C TRP A 31 2.682 -1.018 7.426 1.00 0.00 C ATOM 136 O TRP A 31 3.590 -1.654 7.969 1.00 0.00 O ATOM 137 CB TRP A 31 2.732 1.240 8.614 1.00 0.00 C ATOM 138 CG TRP A 31 3.702 0.765 9.654 1.00 0.00 C ATOM 139 CD1 TRP A 31 5.047 0.903 9.602 1.00 0.00 C ATOM 140 CD2 TRP A 31 3.424 0.016 10.877 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.619 0.289 10.702 1.00 0.00 N ATOM 142 CE2 TRP A 31 4.666 -0.285 11.515 1.00 0.00 C ATOM 143 CE3 TRP A 31 2.250 -0.464 11.501 1.00 0.00 C ATOM 144 CZ2 TRP A 31 4.739 -1.026 12.704 1.00 0.00 C ATOM 145 CZ3 TRP A 31 2.312 -1.200 12.702 1.00 0.00 C ATOM 146 CH2 TRP A 31 3.551 -1.481 13.303 1.00 0.00 C ATOM 0 H TRP A 31 1.182 1.798 6.863 1.00 0.00 H new ATOM 0 HA TRP A 31 3.757 0.645 6.775 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.904 2.303 8.444 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.723 1.141 9.015 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.591 1.414 8.821 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.622 0.264 10.888 1.00 0.00 H new ATOM 0 HE3 TRP A 31 1.289 -0.264 11.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 5.696 -1.244 13.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 1.401 -1.550 13.164 1.00 0.00 H new ATOM 0 HH2 TRP A 31 3.591 -2.045 14.223 1.00 0.00 H new ATOM 157 N LYS A 32 1.604 -1.648 6.950 1.00 0.00 N ATOM 158 CA LYS A 32 1.405 -3.113 6.950 1.00 0.00 C ATOM 159 C LYS A 32 1.005 -3.660 5.571 1.00 0.00 C ATOM 160 O LYS A 32 1.301 -4.813 5.256 1.00 0.00 O ATOM 161 CB LYS A 32 0.388 -3.468 8.050 1.00 0.00 C ATOM 162 CG LYS A 32 0.522 -4.900 8.597 1.00 0.00 C ATOM 163 CD LYS A 32 1.849 -5.217 9.313 1.00 0.00 C ATOM 164 CE LYS A 32 2.155 -4.272 10.490 1.00 0.00 C ATOM 165 NZ LYS A 32 3.345 -3.410 10.246 1.00 0.00 N ATOM 0 H LYS A 32 0.818 -1.144 6.540 1.00 0.00 H new ATOM 0 HA LYS A 32 2.354 -3.601 7.171 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.502 -2.764 8.875 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.619 -3.335 7.654 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.298 -5.083 9.292 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.400 -5.599 7.769 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.818 -6.243 9.680 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.664 -5.161 8.591 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.287 -3.640 10.677 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.319 -4.863 11.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.304 -2.578 10.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.211 -3.950 10.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.351 -3.100 9.253 1.00 0.00 H new ATOM 179 N CYS A 33 0.435 -2.810 4.716 1.00 0.00 N ATOM 180 CA CYS A 33 0.364 -2.975 3.268 1.00 0.00 C ATOM 181 C CYS A 33 1.768 -3.259 2.684 1.00 0.00 C ATOM 182 O CYS A 33 1.991 -4.317 2.091 1.00 0.00 O ATOM 183 CB CYS A 33 -0.290 -1.687 2.745 1.00 0.00 C ATOM 184 SG CYS A 33 -0.375 -1.637 0.943 1.00 0.00 S ATOM 0 H CYS A 33 -0.010 -1.948 5.031 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.230 -3.835 2.961 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.296 -1.602 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.274 -0.826 3.103 1.00 0.00 H new ATOM 189 N GLY A 34 2.743 -2.382 2.954 1.00 0.00 N ATOM 190 CA GLY A 34 4.160 -2.624 2.645 1.00 0.00 C ATOM 191 C GLY A 34 5.043 -1.387 2.431 1.00 0.00 C ATOM 192 O GLY A 34 6.063 -1.504 1.756 1.00 0.00 O ATOM 0 H GLY A 34 2.571 -1.479 3.396 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.589 -3.211 3.457 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.212 -3.238 1.746 1.00 0.00 H new ATOM 196 N LYS A 35 4.687 -0.201 2.949 1.00 0.00 N ATOM 197 CA LYS A 35 5.390 1.085 2.715 1.00 0.00 C ATOM 198 C LYS A 35 6.895 1.086 3.036 1.00 0.00 C ATOM 199 O LYS A 35 7.630 1.940 2.538 1.00 0.00 O ATOM 200 CB LYS A 35 4.620 2.204 3.443 1.00 0.00 C ATOM 201 CG LYS A 35 5.074 3.630 3.083 1.00 0.00 C ATOM 202 CD LYS A 35 6.065 4.216 4.106 1.00 0.00 C ATOM 203 CE LYS A 35 6.874 5.394 3.545 1.00 0.00 C ATOM 204 NZ LYS A 35 7.813 4.963 2.472 1.00 0.00 N ATOM 0 H LYS A 35 3.878 -0.100 3.562 1.00 0.00 H new ATOM 0 HA LYS A 35 5.384 1.264 1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.559 2.106 3.214 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.729 2.062 4.518 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.539 3.620 2.097 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.201 4.279 3.017 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.516 4.546 4.988 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.750 3.433 4.431 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.192 6.147 3.150 1.00 0.00 H new ATOM 0 HE3 LYS A 35 7.436 5.865 4.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.773 5.293 2.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.811 3.925 2.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.512 5.369 1.563 1.00 0.00 H new ATOM 218 N THR A 36 7.374 0.106 3.799 1.00 0.00 N ATOM 219 CA THR A 36 8.802 -0.206 3.993 1.00 0.00 C ATOM 220 C THR A 36 9.573 -0.486 2.688 1.00 0.00 C ATOM 221 O THR A 36 10.798 -0.339 2.671 1.00 0.00 O ATOM 222 CB THR A 36 8.962 -1.405 4.943 1.00 0.00 C ATOM 223 OG1 THR A 36 8.201 -2.500 4.469 1.00 0.00 O ATOM 224 CG2 THR A 36 8.466 -1.085 6.356 1.00 0.00 C ATOM 0 H THR A 36 6.762 -0.520 4.322 1.00 0.00 H new ATOM 0 HA THR A 36 9.239 0.694 4.426 1.00 0.00 H new ATOM 0 HB THR A 36 10.026 -1.642 4.976 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.308 -3.261 5.077 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.597 -1.959 6.994 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.037 -0.250 6.762 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.410 -0.818 6.319 1.00 0.00 H new ATOM 232 N GLY A 37 8.893 -0.834 1.583 1.00 0.00 N ATOM 233 CA GLY A 37 9.516 -0.980 0.257 1.00 0.00 C ATOM 234 C GLY A 37 8.597 -1.239 -0.954 1.00 0.00 C ATOM 235 O GLY A 37 9.112 -1.379 -2.065 1.00 0.00 O ATOM 0 H GLY A 37 7.891 -1.023 1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.086 -0.073 0.055 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.232 -1.800 0.314 1.00 0.00 H new ATOM 239 N HIS A 38 7.270 -1.330 -0.788 1.00 0.00 N ATOM 240 CA HIS A 38 6.323 -1.614 -1.880 1.00 0.00 C ATOM 241 C HIS A 38 6.204 -0.485 -2.926 1.00 0.00 C ATOM 242 O HIS A 38 6.635 0.651 -2.701 1.00 0.00 O ATOM 243 CB HIS A 38 4.945 -2.010 -1.309 1.00 0.00 C ATOM 244 CG HIS A 38 4.062 -0.903 -0.767 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.298 0.456 -0.768 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.820 -1.084 -0.221 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.227 1.073 -0.240 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.294 0.171 0.117 1.00 0.00 N ATOM 0 H HIS A 38 6.817 -1.207 0.118 1.00 0.00 H new ATOM 0 HA HIS A 38 6.737 -2.459 -2.429 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.392 -2.526 -2.094 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.109 -2.731 -0.508 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.142 0.915 -1.111 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.328 -2.034 -0.075 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.129 2.142 -0.119 1.00 0.00 H new ATOM 256 N VAL A 39 5.537 -0.790 -4.042 1.00 0.00 N ATOM 257 CA VAL A 39 5.326 0.093 -5.207 1.00 0.00 C ATOM 258 C VAL A 39 3.844 0.045 -5.613 1.00 0.00 C ATOM 259 O VAL A 39 3.132 -0.903 -5.273 1.00 0.00 O ATOM 260 CB VAL A 39 6.267 -0.342 -6.363 1.00 0.00 C ATOM 261 CG1 VAL A 39 6.180 0.552 -7.610 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.743 -0.332 -5.931 1.00 0.00 C ATOM 0 H VAL A 39 5.105 -1.705 -4.171 1.00 0.00 H new ATOM 0 HA VAL A 39 5.570 1.126 -4.957 1.00 0.00 H new ATOM 0 HB VAL A 39 5.923 -1.346 -6.610 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.867 0.182 -8.371 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.162 0.534 -8.000 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.449 1.574 -7.344 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.369 -0.642 -6.768 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.024 0.674 -5.621 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.883 -1.021 -5.098 1.00 0.00 H new ATOM 272 N MET A 40 3.360 1.035 -6.370 1.00 0.00 N ATOM 273 CA MET A 40 1.978 1.105 -6.890 1.00 0.00 C ATOM 274 C MET A 40 1.555 -0.091 -7.775 1.00 0.00 C ATOM 275 O MET A 40 0.365 -0.276 -8.025 1.00 0.00 O ATOM 276 CB MET A 40 1.775 2.427 -7.649 1.00 0.00 C ATOM 277 CG MET A 40 1.878 3.649 -6.727 1.00 0.00 C ATOM 278 SD MET A 40 1.594 5.228 -7.572 1.00 0.00 S ATOM 279 CE MET A 40 1.770 6.357 -6.164 1.00 0.00 C ATOM 0 H MET A 40 3.929 1.834 -6.649 1.00 0.00 H new ATOM 0 HA MET A 40 1.329 1.057 -6.015 1.00 0.00 H new ATOM 0 HB2 MET A 40 2.521 2.507 -8.440 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.798 2.420 -8.132 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.154 3.545 -5.919 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.867 3.665 -6.269 1.00 0.00 H new ATOM 0 HE1 MET A 40 1.625 7.384 -6.501 1.00 0.00 H new ATOM 0 HE2 MET A 40 1.023 6.115 -5.408 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.767 6.252 -5.736 1.00 0.00 H new ATOM 289 N ALA A 41 2.494 -0.937 -8.213 1.00 0.00 N ATOM 290 CA ALA A 41 2.221 -2.234 -8.845 1.00 0.00 C ATOM 291 C ALA A 41 1.706 -3.326 -7.870 1.00 0.00 C ATOM 292 O ALA A 41 1.255 -4.385 -8.318 1.00 0.00 O ATOM 293 CB ALA A 41 3.515 -2.687 -9.537 1.00 0.00 C ATOM 0 H ALA A 41 3.491 -0.734 -8.136 1.00 0.00 H new ATOM 0 HA ALA A 41 1.406 -2.099 -9.556 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.351 -3.650 -10.020 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.804 -1.950 -10.286 1.00 0.00 H new ATOM 0 HB3 ALA A 41 4.309 -2.782 -8.797 1.00 0.00 H new ATOM 299 N LYS A 42 1.775 -3.087 -6.549 1.00 0.00 N ATOM 300 CA LYS A 42 1.515 -4.069 -5.473 1.00 0.00 C ATOM 301 C LYS A 42 0.665 -3.506 -4.325 1.00 0.00 C ATOM 302 O LYS A 42 -0.187 -4.223 -3.799 1.00 0.00 O ATOM 303 CB LYS A 42 2.887 -4.569 -4.977 1.00 0.00 C ATOM 304 CG LYS A 42 2.865 -5.661 -3.894 1.00 0.00 C ATOM 305 CD LYS A 42 2.137 -6.944 -4.327 1.00 0.00 C ATOM 306 CE LYS A 42 2.442 -8.073 -3.335 1.00 0.00 C ATOM 307 NZ LYS A 42 1.733 -9.327 -3.697 1.00 0.00 N ATOM 0 H LYS A 42 2.023 -2.168 -6.183 1.00 0.00 H new ATOM 0 HA LYS A 42 0.920 -4.891 -5.871 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.443 -4.949 -5.834 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.443 -3.715 -4.590 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.890 -5.910 -3.620 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.384 -5.264 -3.000 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.062 -6.766 -4.371 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.454 -7.232 -5.329 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.516 -8.256 -3.311 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.148 -7.765 -2.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 1.936 -10.058 -2.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.709 -9.150 -3.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.057 -9.652 -4.630 1.00 0.00 H new ATOM 321 N CYS A 43 0.832 -2.225 -3.983 1.00 0.00 N ATOM 322 CA CYS A 43 0.027 -1.515 -2.983 1.00 0.00 C ATOM 323 C CYS A 43 -1.512 -1.657 -3.183 1.00 0.00 C ATOM 324 O CYS A 43 -2.198 -1.994 -2.213 1.00 0.00 O ATOM 325 CB CYS A 43 0.531 -0.061 -2.929 1.00 0.00 C ATOM 326 SG CYS A 43 -0.395 0.904 -1.707 1.00 0.00 S ATOM 0 H CYS A 43 1.550 -1.637 -4.405 1.00 0.00 H new ATOM 0 HA CYS A 43 0.167 -1.980 -2.007 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.592 -0.049 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.431 0.399 -3.912 1.00 0.00 H new ATOM 331 N PRO A 44 -2.085 -1.507 -4.402 1.00 0.00 N ATOM 332 CA PRO A 44 -3.520 -1.711 -4.645 1.00 0.00 C ATOM 333 C PRO A 44 -4.067 -3.091 -4.252 1.00 0.00 C ATOM 334 O PRO A 44 -5.246 -3.200 -3.914 1.00 0.00 O ATOM 335 CB PRO A 44 -3.737 -1.463 -6.142 1.00 0.00 C ATOM 336 CG PRO A 44 -2.590 -0.533 -6.515 1.00 0.00 C ATOM 337 CD PRO A 44 -1.455 -1.035 -5.626 1.00 0.00 C ATOM 0 HA PRO A 44 -4.071 -1.022 -4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -3.703 -2.391 -6.712 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -4.706 -1.004 -6.337 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.338 -0.604 -7.573 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -2.832 0.511 -6.314 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.902 -1.837 -6.115 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -0.742 -0.238 -5.416 1.00 0.00 H new ATOM 345 N GLU A 45 -3.242 -4.143 -4.275 1.00 0.00 N ATOM 346 CA GLU A 45 -3.604 -5.478 -3.774 1.00 0.00 C ATOM 347 C GLU A 45 -3.415 -5.557 -2.249 1.00 0.00 C ATOM 348 O GLU A 45 -4.341 -5.918 -1.516 1.00 0.00 O ATOM 349 CB GLU A 45 -2.723 -6.528 -4.476 1.00 0.00 C ATOM 350 CG GLU A 45 -3.101 -7.973 -4.117 1.00 0.00 C ATOM 351 CD GLU A 45 -1.974 -8.941 -4.517 1.00 0.00 C ATOM 352 OE1 GLU A 45 -1.016 -9.107 -3.722 1.00 0.00 O ATOM 353 OE2 GLU A 45 -2.027 -9.533 -5.621 1.00 0.00 O ATOM 0 H GLU A 45 -2.293 -4.093 -4.646 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.654 -5.673 -3.991 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.802 -6.396 -5.555 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -1.680 -6.355 -4.209 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.291 -8.050 -3.047 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.024 -8.251 -4.626 1.00 0.00 H new ATOM 360 N ARG A 46 -2.221 -5.186 -1.767 1.00 0.00 N ATOM 361 CA ARG A 46 -1.809 -5.258 -0.354 1.00 0.00 C ATOM 362 C ARG A 46 -2.668 -4.427 0.607 1.00 0.00 C ATOM 363 O ARG A 46 -2.780 -4.780 1.781 1.00 0.00 O ATOM 364 CB ARG A 46 -0.337 -4.839 -0.248 1.00 0.00 C ATOM 365 CG ARG A 46 0.672 -5.932 -0.637 1.00 0.00 C ATOM 366 CD ARG A 46 0.606 -7.190 0.246 1.00 0.00 C ATOM 367 NE ARG A 46 0.657 -6.857 1.687 1.00 0.00 N ATOM 368 CZ ARG A 46 -0.041 -7.409 2.663 1.00 0.00 C ATOM 369 NH1 ARG A 46 -0.846 -8.416 2.462 1.00 0.00 N ATOM 370 NH2 ARG A 46 0.051 -6.962 3.881 1.00 0.00 N ATOM 0 H ARG A 46 -1.487 -4.814 -2.370 1.00 0.00 H new ATOM 0 HA ARG A 46 -1.952 -6.292 -0.039 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.174 -3.970 -0.885 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.135 -4.526 0.776 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.498 -6.219 -1.674 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.679 -5.517 -0.585 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.313 -7.736 0.032 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.435 -7.852 -0.003 1.00 0.00 H new ATOM 0 HE ARG A 46 1.305 -6.117 1.957 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.953 -8.804 1.525 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.368 -8.815 3.242 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.667 -6.177 4.091 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -0.493 -7.397 4.626 1.00 0.00 H new ATOM 384 N GLN A 47 -3.336 -3.393 0.097 1.00 0.00 N ATOM 385 CA GLN A 47 -4.363 -2.611 0.790 1.00 0.00 C ATOM 386 C GLN A 47 -5.524 -3.444 1.374 1.00 0.00 C ATOM 387 O GLN A 47 -6.120 -3.018 2.363 1.00 0.00 O ATOM 388 CB GLN A 47 -4.900 -1.563 -0.197 1.00 0.00 C ATOM 389 CG GLN A 47 -4.154 -0.224 -0.084 1.00 0.00 C ATOM 390 CD GLN A 47 -4.622 0.584 1.122 1.00 0.00 C ATOM 391 OE1 GLN A 47 -5.811 0.701 1.394 1.00 0.00 O ATOM 392 NE2 GLN A 47 -3.750 1.177 1.899 1.00 0.00 N ATOM 0 H GLN A 47 -3.170 -3.062 -0.853 1.00 0.00 H new ATOM 0 HA GLN A 47 -3.891 -2.150 1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -4.808 -1.944 -1.214 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -5.962 -1.402 -0.012 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.083 -0.410 -0.004 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.309 0.357 -0.993 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -2.753 1.099 1.699 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.068 1.717 2.704 1.00 0.00 H new ATOM 401 N ALA A 48 -5.831 -4.612 0.790 1.00 0.00 N ATOM 402 CA ALA A 48 -6.769 -5.656 1.250 1.00 0.00 C ATOM 403 C ALA A 48 -8.250 -5.278 1.540 1.00 0.00 C ATOM 404 O ALA A 48 -9.085 -6.179 1.675 1.00 0.00 O ATOM 405 CB ALA A 48 -6.119 -6.394 2.430 1.00 0.00 C ATOM 0 H ALA A 48 -5.393 -4.876 -0.093 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.913 -6.293 0.377 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.793 -7.172 2.789 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.183 -6.847 2.104 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.919 -5.687 3.235 1.00 0.00 H new ATOM 411 N GLY A 49 -8.612 -3.990 1.599 1.00 0.00 N ATOM 412 CA GLY A 49 -9.972 -3.484 1.855 1.00 0.00 C ATOM 413 C GLY A 49 -10.116 -2.018 1.492 1.00 0.00 C ATOM 414 O GLY A 49 -10.210 -1.177 2.408 1.00 0.00 O ATOM 415 OXT GLY A 49 -10.059 -1.708 0.284 1.00 0.00 O ATOM 0 H GLY A 49 -7.937 -3.237 1.464 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -10.690 -4.071 1.282 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.217 -3.621 2.908 1.00 0.00 H new TER 419 GLY A 49 HETATM 420 ZN ZN A1050 0.247 0.355 0.303 1.00 0.00 ZN