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 Set 1.1: A 28 GLN : amide:sc= 1.6 K(o=3.8,f=-9.2!) USER MOD Set 1.2: A 32 LYS NZ :NH3+ 172:sc= 2.22 (180deg=0.714) USER MOD Single : A 35 LYS NZ :NH3+ -169:sc= 1.64 (180deg=1.5) 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= 0.859 (180deg=0.858) USER MOD Single : A 47 GLN : amide:sc= 0.854 K(o=0.85,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 23 -8.471 -1.173 1.740 1.00 0.00 N ATOM 2 CA ARG A 23 -9.660 -0.302 1.614 1.00 0.00 C ATOM 3 C ARG A 23 -9.307 1.177 1.412 1.00 0.00 C ATOM 4 O ARG A 23 -9.948 1.831 0.590 1.00 0.00 O ATOM 5 CB ARG A 23 -10.668 -0.540 2.764 1.00 0.00 C ATOM 6 CG ARG A 23 -10.340 0.172 4.092 1.00 0.00 C ATOM 7 CD ARG A 23 -11.090 -0.427 5.289 1.00 0.00 C ATOM 8 NE ARG A 23 -10.399 -1.627 5.784 1.00 0.00 N ATOM 9 CZ ARG A 23 -10.636 -2.309 6.881 1.00 0.00 C ATOM 10 NH1 ARG A 23 -11.687 -2.098 7.620 1.00 0.00 N ATOM 11 NH2 ARG A 23 -9.789 -3.217 7.258 1.00 0.00 N ATOM 0 HA ARG A 23 -10.165 -0.595 0.694 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.654 -0.216 2.432 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.731 -1.612 2.952 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.267 0.113 4.275 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -10.591 1.229 4.004 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.163 0.312 6.087 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.109 -0.682 4.996 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.638 -1.974 5.200 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.362 -1.381 7.354 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.835 -2.649 8.465 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -8.951 -3.394 6.704 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.961 -3.754 8.108 1.00 0.00 H new ATOM 27 N ALA A 24 -8.347 1.733 2.167 1.00 0.00 N ATOM 28 CA ALA A 24 -8.071 3.174 2.240 1.00 0.00 C ATOM 29 C ALA A 24 -6.638 3.450 2.760 1.00 0.00 C ATOM 30 O ALA A 24 -6.435 3.476 3.979 1.00 0.00 O ATOM 31 CB ALA A 24 -9.126 3.827 3.152 1.00 0.00 C ATOM 0 H ALA A 24 -7.727 1.179 2.757 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.130 3.605 1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -8.937 4.898 3.218 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.120 3.659 2.737 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.069 3.386 4.147 1.00 0.00 H new ATOM 37 N PRO A 25 -5.629 3.641 1.886 1.00 0.00 N ATOM 38 CA PRO A 25 -4.229 3.795 2.306 1.00 0.00 C ATOM 39 C PRO A 25 -3.928 5.106 3.052 1.00 0.00 C ATOM 40 O PRO A 25 -2.995 5.150 3.858 1.00 0.00 O ATOM 41 CB PRO A 25 -3.406 3.660 1.018 1.00 0.00 C ATOM 42 CG PRO A 25 -4.367 4.093 -0.085 1.00 0.00 C ATOM 43 CD PRO A 25 -5.726 3.623 0.430 1.00 0.00 C ATOM 0 HA PRO A 25 -3.975 3.034 3.044 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.518 4.292 1.044 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.064 2.636 0.869 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -4.345 5.172 -0.237 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -4.117 3.632 -1.040 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -6.524 4.280 0.083 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.957 2.622 0.066 1.00 0.00 H new ATOM 51 N ARG A 26 -4.734 6.160 2.852 1.00 0.00 N ATOM 52 CA ARG A 26 -4.574 7.482 3.496 1.00 0.00 C ATOM 53 C ARG A 26 -4.542 7.433 5.031 1.00 0.00 C ATOM 54 O ARG A 26 -3.854 8.251 5.642 1.00 0.00 O ATOM 55 CB ARG A 26 -5.678 8.427 2.972 1.00 0.00 C ATOM 56 CG ARG A 26 -5.719 9.827 3.616 1.00 0.00 C ATOM 57 CD ARG A 26 -4.413 10.622 3.463 1.00 0.00 C ATOM 58 NE ARG A 26 -4.447 11.873 4.247 1.00 0.00 N ATOM 59 CZ ARG A 26 -4.125 12.028 5.522 1.00 0.00 C ATOM 60 NH1 ARG A 26 -3.748 11.038 6.282 1.00 0.00 N ATOM 61 NH2 ARG A 26 -4.181 13.207 6.071 1.00 0.00 N ATOM 0 H ARG A 26 -5.536 6.120 2.223 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.592 7.866 3.221 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.549 8.546 1.896 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.645 7.948 3.126 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.534 10.397 3.170 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.946 9.722 4.677 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.572 10.009 3.789 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.248 10.855 2.411 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.752 12.711 3.751 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.691 10.094 5.899 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -3.510 11.207 7.259 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -4.473 14.013 5.519 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -3.933 13.324 7.053 1.00 0.00 H new ATOM 75 N ARG A 27 -5.238 6.476 5.658 1.00 0.00 N ATOM 76 CA ARG A 27 -5.267 6.290 7.129 1.00 0.00 C ATOM 77 C ARG A 27 -3.992 5.661 7.718 1.00 0.00 C ATOM 78 O ARG A 27 -3.869 5.554 8.938 1.00 0.00 O ATOM 79 CB ARG A 27 -6.531 5.491 7.513 1.00 0.00 C ATOM 80 CG ARG A 27 -6.386 3.963 7.391 1.00 0.00 C ATOM 81 CD ARG A 27 -7.752 3.269 7.447 1.00 0.00 C ATOM 82 NE ARG A 27 -7.640 1.810 7.663 1.00 0.00 N ATOM 83 CZ ARG A 27 -7.357 0.877 6.771 1.00 0.00 C ATOM 84 NH1 ARG A 27 -7.011 1.171 5.554 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.432 -0.382 7.095 1.00 0.00 N ATOM 0 H ARG A 27 -5.808 5.795 5.157 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.303 7.283 7.576 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.802 5.736 8.540 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.356 5.816 6.880 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -5.888 3.716 6.453 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -5.753 3.590 8.196 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.345 3.707 8.250 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.288 3.455 6.516 1.00 0.00 H new ATOM 0 HE ARG A 27 -7.801 1.485 8.616 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -6.951 2.147 5.262 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -6.799 0.426 4.890 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.710 -0.650 8.039 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -7.213 -1.100 6.405 1.00 0.00 H new ATOM 99 N GLN A 28 -3.081 5.193 6.859 1.00 0.00 N ATOM 100 CA GLN A 28 -2.096 4.150 7.178 1.00 0.00 C ATOM 101 C GLN A 28 -0.701 4.398 6.570 1.00 0.00 C ATOM 102 O GLN A 28 0.279 3.807 7.027 1.00 0.00 O ATOM 103 CB GLN A 28 -2.708 2.842 6.646 1.00 0.00 C ATOM 104 CG GLN A 28 -1.945 1.553 6.967 1.00 0.00 C ATOM 105 CD GLN A 28 -2.727 0.364 6.429 1.00 0.00 C ATOM 106 OE1 GLN A 28 -3.502 -0.274 7.127 1.00 0.00 O ATOM 107 NE2 GLN A 28 -2.581 0.042 5.162 1.00 0.00 N ATOM 0 H GLN A 28 -3.005 5.535 5.901 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.913 4.127 8.252 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -3.718 2.750 7.046 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.800 2.924 5.563 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -0.951 1.583 6.520 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -1.807 1.456 8.044 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -1.937 0.569 4.573 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.112 -0.735 4.769 1.00 0.00 H new ATOM 116 N GLY A 29 -0.591 5.240 5.532 1.00 0.00 N ATOM 117 CA GLY A 29 0.650 5.455 4.775 1.00 0.00 C ATOM 118 C GLY A 29 1.256 4.161 4.212 1.00 0.00 C ATOM 119 O GLY A 29 2.479 4.041 4.128 1.00 0.00 O ATOM 0 H GLY A 29 -1.373 5.799 5.190 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.450 6.141 3.952 1.00 0.00 H new ATOM 0 HA3 GLY A 29 1.382 5.938 5.422 1.00 0.00 H new ATOM 123 N CYS A 30 0.403 3.175 3.899 1.00 0.00 N ATOM 124 CA CYS A 30 0.746 1.799 3.524 1.00 0.00 C ATOM 125 C CYS A 30 1.756 1.067 4.444 1.00 0.00 C ATOM 126 O CYS A 30 2.369 0.089 4.016 1.00 0.00 O ATOM 127 CB CYS A 30 1.139 1.787 2.038 1.00 0.00 C ATOM 128 SG CYS A 30 -0.354 1.718 1.022 1.00 0.00 S ATOM 0 H CYS A 30 -0.605 3.328 3.902 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.146 1.192 3.680 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.716 2.680 1.796 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.776 0.928 1.826 1.00 0.00 H new ATOM 133 N TRP A 31 1.938 1.472 5.705 1.00 0.00 N ATOM 134 CA TRP A 31 2.938 0.847 6.587 1.00 0.00 C ATOM 135 C TRP A 31 2.677 -0.652 6.853 1.00 0.00 C ATOM 136 O TRP A 31 3.612 -1.456 6.856 1.00 0.00 O ATOM 137 CB TRP A 31 3.056 1.658 7.884 1.00 0.00 C ATOM 138 CG TRP A 31 4.383 1.530 8.564 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.617 0.937 9.757 1.00 0.00 C ATOM 140 CD2 TRP A 31 5.684 2.008 8.095 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.963 1.018 10.059 1.00 0.00 N ATOM 142 CE2 TRP A 31 6.670 1.671 9.072 1.00 0.00 C ATOM 143 CE3 TRP A 31 6.129 2.699 6.944 1.00 0.00 C ATOM 144 CZ2 TRP A 31 8.024 2.008 8.919 1.00 0.00 C ATOM 145 CZ3 TRP A 31 7.488 3.034 6.777 1.00 0.00 C ATOM 146 CH2 TRP A 31 8.433 2.695 7.762 1.00 0.00 C ATOM 0 H TRP A 31 1.409 2.228 6.140 1.00 0.00 H new ATOM 0 HA TRP A 31 3.896 0.869 6.067 1.00 0.00 H new ATOM 0 HB2 TRP A 31 2.874 2.709 7.661 1.00 0.00 H new ATOM 0 HB3 TRP A 31 2.274 1.338 8.573 1.00 0.00 H new ATOM 0 HD1 TRP A 31 3.866 0.471 10.379 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.382 0.641 10.909 1.00 0.00 H new ATOM 0 HE3 TRP A 31 5.416 2.974 6.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 8.743 1.743 9.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.806 3.555 5.886 1.00 0.00 H new ATOM 0 HH2 TRP A 31 9.471 2.962 7.630 1.00 0.00 H new ATOM 157 N LYS A 32 1.398 -1.046 6.981 1.00 0.00 N ATOM 158 CA LYS A 32 0.924 -2.450 7.007 1.00 0.00 C ATOM 159 C LYS A 32 1.051 -3.136 5.635 1.00 0.00 C ATOM 160 O LYS A 32 1.527 -4.268 5.542 1.00 0.00 O ATOM 161 CB LYS A 32 -0.549 -2.444 7.460 1.00 0.00 C ATOM 162 CG LYS A 32 -1.184 -3.841 7.633 1.00 0.00 C ATOM 163 CD LYS A 32 -2.719 -3.755 7.669 1.00 0.00 C ATOM 164 CE LYS A 32 -3.286 -3.515 6.258 1.00 0.00 C ATOM 165 NZ LYS A 32 -4.537 -2.720 6.284 1.00 0.00 N ATOM 0 H LYS A 32 0.635 -0.375 7.073 1.00 0.00 H new ATOM 0 HA LYS A 32 1.546 -3.018 7.698 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.620 -1.909 8.407 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.135 -1.883 6.732 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.873 -4.489 6.813 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.821 -4.296 8.554 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -3.130 -4.678 8.079 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.027 -2.947 8.332 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.542 -2.998 5.652 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -3.477 -4.474 5.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -4.809 -2.468 5.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -5.296 -3.281 6.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.385 -1.852 6.837 1.00 0.00 H new ATOM 179 N CYS A 33 0.612 -2.437 4.586 1.00 0.00 N ATOM 180 CA CYS A 33 0.565 -2.878 3.187 1.00 0.00 C ATOM 181 C CYS A 33 1.960 -3.241 2.621 1.00 0.00 C ATOM 182 O CYS A 33 2.118 -4.186 1.838 1.00 0.00 O ATOM 183 CB CYS A 33 -0.098 -1.718 2.432 1.00 0.00 C ATOM 184 SG CYS A 33 -0.433 -2.143 0.713 1.00 0.00 S ATOM 0 H CYS A 33 0.257 -1.487 4.696 1.00 0.00 H new ATOM 0 HA CYS A 33 0.001 -3.804 3.079 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.030 -1.447 2.928 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.550 -0.842 2.470 1.00 0.00 H new ATOM 189 N GLY A 34 2.985 -2.510 3.066 1.00 0.00 N ATOM 190 CA GLY A 34 4.399 -2.837 2.877 1.00 0.00 C ATOM 191 C GLY A 34 5.307 -1.655 2.535 1.00 0.00 C ATOM 192 O GLY A 34 6.379 -1.894 1.987 1.00 0.00 O ATOM 0 H GLY A 34 2.847 -1.643 3.586 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.770 -3.307 3.788 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.480 -3.577 2.081 1.00 0.00 H new ATOM 196 N LYS A 35 4.918 -0.395 2.787 1.00 0.00 N ATOM 197 CA LYS A 35 5.656 0.823 2.370 1.00 0.00 C ATOM 198 C LYS A 35 7.128 0.885 2.817 1.00 0.00 C ATOM 199 O LYS A 35 7.915 1.591 2.185 1.00 0.00 O ATOM 200 CB LYS A 35 4.873 2.076 2.816 1.00 0.00 C ATOM 201 CG LYS A 35 5.386 3.413 2.246 1.00 0.00 C ATOM 202 CD LYS A 35 5.206 3.558 0.721 1.00 0.00 C ATOM 203 CE LYS A 35 6.444 4.131 0.013 1.00 0.00 C ATOM 204 NZ LYS A 35 7.509 3.110 -0.196 1.00 0.00 N ATOM 0 H LYS A 35 4.061 -0.183 3.298 1.00 0.00 H new ATOM 0 HA LYS A 35 5.717 0.783 1.282 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.829 1.954 2.527 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.898 2.131 3.904 1.00 0.00 H new ATOM 0 HG2 LYS A 35 4.864 4.231 2.742 1.00 0.00 H new ATOM 0 HG3 LYS A 35 6.444 3.517 2.488 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.972 2.582 0.296 1.00 0.00 H new ATOM 0 HD3 LYS A 35 4.351 4.205 0.523 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.148 4.544 -0.951 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.846 4.955 0.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 8.385 3.580 -0.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.682 2.602 0.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.204 2.435 -0.926 1.00 0.00 H new ATOM 218 N THR A 36 7.525 0.084 3.805 1.00 0.00 N ATOM 219 CA THR A 36 8.928 -0.239 4.138 1.00 0.00 C ATOM 220 C THR A 36 9.779 -0.680 2.930 1.00 0.00 C ATOM 221 O THR A 36 11.002 -0.514 2.954 1.00 0.00 O ATOM 222 CB THR A 36 8.985 -1.330 5.220 1.00 0.00 C ATOM 223 OG1 THR A 36 8.224 -2.451 4.815 1.00 0.00 O ATOM 224 CG2 THR A 36 8.412 -0.852 6.555 1.00 0.00 C ATOM 0 H THR A 36 6.860 -0.380 4.424 1.00 0.00 H new ATOM 0 HA THR A 36 9.360 0.692 4.504 1.00 0.00 H new ATOM 0 HB THR A 36 10.037 -1.584 5.350 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.266 -3.143 5.508 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.474 -1.657 7.287 1.00 0.00 H new ATOM 0 HG22 THR A 36 8.983 0.006 6.910 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.369 -0.563 6.421 1.00 0.00 H new ATOM 232 N GLY A 37 9.154 -1.170 1.850 1.00 0.00 N ATOM 233 CA GLY A 37 9.786 -1.402 0.542 1.00 0.00 C ATOM 234 C GLY A 37 8.854 -1.396 -0.688 1.00 0.00 C ATOM 235 O GLY A 37 9.356 -1.343 -1.812 1.00 0.00 O ATOM 0 H GLY A 37 8.166 -1.423 1.862 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.551 -0.640 0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.297 -2.364 0.577 1.00 0.00 H new ATOM 239 N HIS A 38 7.522 -1.449 -0.524 1.00 0.00 N ATOM 240 CA HIS A 38 6.568 -1.554 -1.640 1.00 0.00 C ATOM 241 C HIS A 38 6.458 -0.280 -2.493 1.00 0.00 C ATOM 242 O HIS A 38 6.730 0.838 -2.034 1.00 0.00 O ATOM 243 CB HIS A 38 5.180 -2.070 -1.163 1.00 0.00 C ATOM 244 CG HIS A 38 4.047 -1.090 -0.865 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.040 0.284 -0.992 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.757 -1.445 -0.560 1.00 0.00 C ATOM 247 CE1 HIS A 38 2.790 0.734 -0.790 1.00 0.00 C ATOM 248 NE2 HIS A 38 1.963 -0.290 -0.518 1.00 0.00 N ATOM 0 H HIS A 38 7.074 -1.420 0.392 1.00 0.00 H new ATOM 0 HA HIS A 38 6.984 -2.304 -2.313 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.816 -2.761 -1.923 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.348 -2.652 -0.257 1.00 0.00 H new ATOM 0 HD1 HIS A 38 4.852 0.864 -1.205 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.409 -2.452 -0.381 1.00 0.00 H new ATOM 0 HE1 HIS A 38 2.492 1.771 -0.839 1.00 0.00 H new ATOM 256 N VAL A 39 5.882 -0.455 -3.684 1.00 0.00 N ATOM 257 CA VAL A 39 5.431 0.595 -4.609 1.00 0.00 C ATOM 258 C VAL A 39 3.940 0.371 -4.898 1.00 0.00 C ATOM 259 O VAL A 39 3.446 -0.758 -4.809 1.00 0.00 O ATOM 260 CB VAL A 39 6.291 0.566 -5.898 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.883 1.628 -6.929 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.774 0.802 -5.578 1.00 0.00 C ATOM 0 H VAL A 39 5.706 -1.389 -4.054 1.00 0.00 H new ATOM 0 HA VAL A 39 5.554 1.585 -4.169 1.00 0.00 H new ATOM 0 HB VAL A 39 6.124 -0.425 -6.321 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.526 1.550 -7.805 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.846 1.469 -7.225 1.00 0.00 H new ATOM 0 HG13 VAL A 39 5.987 2.620 -6.490 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.354 0.776 -6.501 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.893 1.775 -5.101 1.00 0.00 H new ATOM 0 HG23 VAL A 39 8.129 0.022 -4.904 1.00 0.00 H new ATOM 272 N MET A 40 3.207 1.433 -5.249 1.00 0.00 N ATOM 273 CA MET A 40 1.746 1.411 -5.450 1.00 0.00 C ATOM 274 C MET A 40 1.252 0.404 -6.509 1.00 0.00 C ATOM 275 O MET A 40 0.081 0.029 -6.497 1.00 0.00 O ATOM 276 CB MET A 40 1.225 2.824 -5.766 1.00 0.00 C ATOM 277 CG MET A 40 1.588 3.872 -4.700 1.00 0.00 C ATOM 278 SD MET A 40 1.218 3.450 -2.968 1.00 0.00 S ATOM 279 CE MET A 40 -0.592 3.332 -3.022 1.00 0.00 C ATOM 0 H MET A 40 3.617 2.354 -5.406 1.00 0.00 H new ATOM 0 HA MET A 40 1.331 1.060 -4.505 1.00 0.00 H new ATOM 0 HB2 MET A 40 1.627 3.143 -6.728 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.141 2.786 -5.871 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.655 4.079 -4.778 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.065 4.797 -4.943 1.00 0.00 H new ATOM 0 HE1 MET A 40 -0.970 3.079 -2.031 1.00 0.00 H new ATOM 0 HE2 MET A 40 -1.010 4.289 -3.336 1.00 0.00 H new ATOM 0 HE3 MET A 40 -0.885 2.558 -3.731 1.00 0.00 H new ATOM 289 N ALA A 41 2.134 -0.076 -7.394 1.00 0.00 N ATOM 290 CA ALA A 41 1.859 -1.167 -8.333 1.00 0.00 C ATOM 291 C ALA A 41 1.514 -2.510 -7.645 1.00 0.00 C ATOM 292 O ALA A 41 0.678 -3.258 -8.164 1.00 0.00 O ATOM 293 CB ALA A 41 3.078 -1.315 -9.252 1.00 0.00 C ATOM 0 H ALA A 41 3.081 0.293 -7.478 1.00 0.00 H new ATOM 0 HA ALA A 41 0.967 -0.909 -8.904 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.902 -2.122 -9.963 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.241 -0.383 -9.793 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.959 -1.545 -8.653 1.00 0.00 H new ATOM 299 N LYS A 42 2.106 -2.809 -6.475 1.00 0.00 N ATOM 300 CA LYS A 42 1.769 -3.992 -5.654 1.00 0.00 C ATOM 301 C LYS A 42 0.516 -3.736 -4.809 1.00 0.00 C ATOM 302 O LYS A 42 -0.457 -4.482 -4.902 1.00 0.00 O ATOM 303 CB LYS A 42 2.962 -4.363 -4.741 1.00 0.00 C ATOM 304 CG LYS A 42 2.783 -5.760 -4.107 1.00 0.00 C ATOM 305 CD LYS A 42 3.566 -5.969 -2.798 1.00 0.00 C ATOM 306 CE LYS A 42 2.867 -5.280 -1.614 1.00 0.00 C ATOM 307 NZ LYS A 42 3.476 -5.640 -0.304 1.00 0.00 N ATOM 0 H LYS A 42 2.840 -2.231 -6.066 1.00 0.00 H new ATOM 0 HA LYS A 42 1.561 -4.825 -6.325 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.885 -4.342 -5.321 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.064 -3.616 -3.954 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.723 -5.924 -3.912 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.096 -6.516 -4.828 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.663 -7.036 -2.596 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.575 -5.573 -2.908 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.914 -4.199 -1.748 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.812 -5.555 -1.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.980 -5.137 0.459 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.394 -6.666 -0.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.480 -5.369 -0.302 1.00 0.00 H new ATOM 321 N CYS A 43 0.568 -2.663 -4.017 1.00 0.00 N ATOM 322 CA CYS A 43 -0.364 -2.214 -2.978 1.00 0.00 C ATOM 323 C CYS A 43 -1.736 -2.944 -2.888 1.00 0.00 C ATOM 324 O CYS A 43 -2.709 -2.518 -3.522 1.00 0.00 O ATOM 325 CB CYS A 43 -0.475 -0.694 -3.140 1.00 0.00 C ATOM 326 SG CYS A 43 -1.420 0.029 -1.786 1.00 0.00 S ATOM 0 H CYS A 43 1.352 -2.015 -4.097 1.00 0.00 H new ATOM 0 HA CYS A 43 0.045 -2.492 -2.006 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.522 -0.254 -3.169 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.955 -0.459 -4.090 1.00 0.00 H new ATOM 331 N PRO A 44 -1.849 -4.046 -2.117 1.00 0.00 N ATOM 332 CA PRO A 44 -3.133 -4.661 -1.766 1.00 0.00 C ATOM 333 C PRO A 44 -4.144 -3.706 -1.109 1.00 0.00 C ATOM 334 O PRO A 44 -5.350 -3.875 -1.298 1.00 0.00 O ATOM 335 CB PRO A 44 -2.790 -5.821 -0.824 1.00 0.00 C ATOM 336 CG PRO A 44 -1.370 -6.200 -1.235 1.00 0.00 C ATOM 337 CD PRO A 44 -0.753 -4.854 -1.604 1.00 0.00 C ATOM 0 HA PRO A 44 -3.636 -4.984 -2.678 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.838 -5.518 0.222 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.480 -6.656 -0.946 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.829 -6.683 -0.421 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -1.364 -6.892 -2.077 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -0.293 -4.383 -0.735 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.029 -4.974 -2.354 1.00 0.00 H new ATOM 345 N GLU A 45 -3.677 -2.685 -0.374 1.00 0.00 N ATOM 346 CA GLU A 45 -4.519 -1.696 0.326 1.00 0.00 C ATOM 347 C GLU A 45 -5.477 -0.915 -0.600 1.00 0.00 C ATOM 348 O GLU A 45 -6.499 -0.400 -0.138 1.00 0.00 O ATOM 349 CB GLU A 45 -3.631 -0.775 1.176 1.00 0.00 C ATOM 350 CG GLU A 45 -4.364 0.204 2.101 1.00 0.00 C ATOM 351 CD GLU A 45 -5.246 -0.479 3.153 1.00 0.00 C ATOM 352 OE1 GLU A 45 -6.450 -0.136 3.239 1.00 0.00 O ATOM 353 OE2 GLU A 45 -4.728 -1.293 3.950 1.00 0.00 O ATOM 0 H GLU A 45 -2.679 -2.518 -0.245 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.189 -2.247 0.986 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.976 -1.397 1.785 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.992 -0.200 0.506 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.629 0.830 2.608 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.983 0.866 1.496 1.00 0.00 H new ATOM 360 N ARG A 46 -5.223 -0.900 -1.917 1.00 0.00 N ATOM 361 CA ARG A 46 -6.156 -0.414 -2.954 1.00 0.00 C ATOM 362 C ARG A 46 -7.539 -1.085 -2.928 1.00 0.00 C ATOM 363 O ARG A 46 -8.499 -0.485 -3.412 1.00 0.00 O ATOM 364 CB ARG A 46 -5.522 -0.585 -4.347 1.00 0.00 C ATOM 365 CG ARG A 46 -4.318 0.347 -4.578 1.00 0.00 C ATOM 366 CD ARG A 46 -3.665 0.107 -5.945 1.00 0.00 C ATOM 367 NE ARG A 46 -3.031 -1.223 -6.009 1.00 0.00 N ATOM 368 CZ ARG A 46 -2.449 -1.790 -7.047 1.00 0.00 C ATOM 369 NH1 ARG A 46 -2.402 -1.226 -8.221 1.00 0.00 N ATOM 370 NH2 ARG A 46 -1.898 -2.960 -6.923 1.00 0.00 N ATOM 0 H ARG A 46 -4.340 -1.234 -2.304 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.329 0.639 -2.731 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.202 -1.620 -4.470 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.276 -0.391 -5.110 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.643 1.385 -4.508 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.581 0.190 -3.791 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.417 0.192 -6.730 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.918 0.878 -6.134 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.044 -1.769 -5.148 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.826 -0.309 -8.364 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.941 -1.701 -8.997 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.916 -3.439 -6.023 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.448 -3.399 -7.726 1.00 0.00 H new ATOM 384 N GLN A 47 -7.667 -2.295 -2.369 1.00 0.00 N ATOM 385 CA GLN A 47 -8.938 -3.029 -2.223 1.00 0.00 C ATOM 386 C GLN A 47 -9.034 -3.722 -0.851 1.00 0.00 C ATOM 387 O GLN A 47 -9.777 -3.254 0.016 1.00 0.00 O ATOM 388 CB GLN A 47 -9.099 -4.051 -3.371 1.00 0.00 C ATOM 389 CG GLN A 47 -9.351 -3.444 -4.762 1.00 0.00 C ATOM 390 CD GLN A 47 -10.730 -2.797 -4.892 1.00 0.00 C ATOM 391 OE1 GLN A 47 -11.721 -3.440 -5.213 1.00 0.00 O ATOM 392 NE2 GLN A 47 -10.859 -1.510 -4.648 1.00 0.00 N ATOM 0 H GLN A 47 -6.869 -2.808 -1.994 1.00 0.00 H new ATOM 0 HA GLN A 47 -9.754 -2.309 -2.281 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.199 -4.664 -3.418 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.927 -4.718 -3.128 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.585 -2.697 -4.971 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.250 -4.224 -5.516 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -10.045 -0.958 -4.379 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -11.773 -1.065 -4.728 1.00 0.00 H new ATOM 401 N ALA A 48 -8.259 -4.788 -0.624 1.00 0.00 N ATOM 402 CA ALA A 48 -8.154 -5.487 0.665 1.00 0.00 C ATOM 403 C ALA A 48 -7.468 -4.621 1.746 1.00 0.00 C ATOM 404 O ALA A 48 -6.979 -3.530 1.450 1.00 0.00 O ATOM 405 CB ALA A 48 -7.395 -6.799 0.423 1.00 0.00 C ATOM 0 H ALA A 48 -7.672 -5.200 -1.349 1.00 0.00 H new ATOM 0 HA ALA A 48 -9.152 -5.695 1.051 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.300 -7.343 1.363 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.943 -7.409 -0.296 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.403 -6.578 0.030 1.00 0.00 H new ATOM 411 N GLY A 49 -7.412 -5.094 2.998 1.00 0.00 N ATOM 412 CA GLY A 49 -6.754 -4.388 4.118 1.00 0.00 C ATOM 413 C GLY A 49 -7.578 -3.265 4.739 1.00 0.00 C ATOM 414 O GLY A 49 -8.494 -2.722 4.089 1.00 0.00 O ATOM 415 OXT GLY A 49 -7.325 -2.941 5.918 1.00 0.00 O ATOM 0 H GLY A 49 -7.825 -5.986 3.270 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -6.512 -5.114 4.894 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -5.810 -3.974 3.763 1.00 0.00 H new TER 419 GLY A 49 HETATM 420 ZN ZN A1050 -0.055 -0.135 -0.102 1.00 0.00 ZN