USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 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= 1.03 K(o=1,f=-7.3!) USER MOD Single : A 32 LYS NZ :NH3+ 178:sc= 0.673 (180deg=0.672) USER MOD Single : A 35 LYS NZ :NH3+ -150:sc= 1.97 (180deg=0.175) USER MOD Single : A 36 THR OG1 : rot -34:sc= 0.0198 USER MOD Single : A 40 MET CE :methyl -174:sc= 0 (180deg=-0.0485) USER MOD Single : A 42 LYS NZ :NH3+ 178:sc= 1.19 (180deg=1.17) USER MOD Single : A 47 GLN : amide:sc= 0.357 X(o=0.36,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 23 -10.304 0.812 -1.365 1.00 0.00 N ATOM 2 CA ARG A 23 -8.939 1.286 -1.008 1.00 0.00 C ATOM 3 C ARG A 23 -8.988 2.737 -0.516 1.00 0.00 C ATOM 4 O ARG A 23 -9.500 3.613 -1.215 1.00 0.00 O ATOM 5 CB ARG A 23 -7.954 1.130 -2.194 1.00 0.00 C ATOM 6 CG ARG A 23 -6.477 0.981 -1.780 1.00 0.00 C ATOM 7 CD ARG A 23 -6.150 -0.417 -1.233 1.00 0.00 C ATOM 8 NE ARG A 23 -4.728 -0.555 -0.882 1.00 0.00 N ATOM 9 CZ ARG A 23 -4.148 -0.199 0.245 1.00 0.00 C ATOM 10 NH1 ARG A 23 -4.754 0.389 1.224 1.00 0.00 N ATOM 11 NH2 ARG A 23 -2.899 -0.446 0.435 1.00 0.00 N ATOM 0 HA ARG A 23 -8.567 0.660 -0.196 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.244 0.257 -2.779 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -8.050 1.998 -2.847 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.841 1.187 -2.641 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.240 1.727 -1.022 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -6.761 -0.613 -0.352 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.414 -1.168 -1.978 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.125 -0.973 -1.590 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.748 0.606 1.152 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.238 0.635 2.069 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.357 -0.918 -0.288 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -2.452 -0.169 1.309 1.00 0.00 H new ATOM 27 N ALA A 24 -8.463 2.994 0.680 1.00 0.00 N ATOM 28 CA ALA A 24 -8.380 4.297 1.348 1.00 0.00 C ATOM 29 C ALA A 24 -7.122 4.348 2.251 1.00 0.00 C ATOM 30 O ALA A 24 -7.238 4.309 3.479 1.00 0.00 O ATOM 31 CB ALA A 24 -9.685 4.536 2.126 1.00 0.00 C ATOM 0 H ALA A 24 -8.057 2.251 1.248 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.273 5.102 0.620 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.637 5.502 2.628 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.528 4.528 1.435 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.816 3.748 2.867 1.00 0.00 H new ATOM 37 N PRO A 25 -5.899 4.384 1.677 1.00 0.00 N ATOM 38 CA PRO A 25 -4.651 4.134 2.410 1.00 0.00 C ATOM 39 C PRO A 25 -4.341 5.157 3.517 1.00 0.00 C ATOM 40 O PRO A 25 -3.554 4.857 4.416 1.00 0.00 O ATOM 41 CB PRO A 25 -3.551 4.069 1.345 1.00 0.00 C ATOM 42 CG PRO A 25 -4.111 4.901 0.193 1.00 0.00 C ATOM 43 CD PRO A 25 -5.615 4.642 0.272 1.00 0.00 C ATOM 0 HA PRO A 25 -4.733 3.202 2.968 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.611 4.479 1.715 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.352 3.042 1.037 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -3.878 5.959 0.311 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -3.699 4.589 -0.766 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -6.179 5.501 -0.090 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -5.898 3.791 -0.347 1.00 0.00 H new ATOM 51 N ARG A 26 -5.002 6.325 3.535 1.00 0.00 N ATOM 52 CA ARG A 26 -4.948 7.313 4.631 1.00 0.00 C ATOM 53 C ARG A 26 -5.260 6.728 6.020 1.00 0.00 C ATOM 54 O ARG A 26 -4.703 7.214 7.005 1.00 0.00 O ATOM 55 CB ARG A 26 -5.882 8.492 4.275 1.00 0.00 C ATOM 56 CG ARG A 26 -6.028 9.578 5.358 1.00 0.00 C ATOM 57 CD ARG A 26 -4.701 10.238 5.761 1.00 0.00 C ATOM 58 NE ARG A 26 -4.877 11.140 6.916 1.00 0.00 N ATOM 59 CZ ARG A 26 -4.857 10.811 8.198 1.00 0.00 C ATOM 60 NH1 ARG A 26 -4.694 9.584 8.612 1.00 0.00 N ATOM 61 NH2 ARG A 26 -5.009 11.728 9.110 1.00 0.00 N ATOM 0 H ARG A 26 -5.606 6.619 2.768 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.919 7.662 4.717 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.513 8.961 3.363 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.871 8.093 4.051 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.710 10.348 4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.486 9.136 6.243 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.970 9.468 6.007 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.301 10.799 4.917 1.00 0.00 H new ATOM 0 HE ARG A 26 -5.031 12.126 6.703 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.575 8.829 7.936 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.686 9.380 9.611 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.144 12.701 8.837 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.993 11.473 10.097 1.00 0.00 H new ATOM 75 N ARG A 27 -6.093 5.680 6.117 1.00 0.00 N ATOM 76 CA ARG A 27 -6.425 4.988 7.388 1.00 0.00 C ATOM 77 C ARG A 27 -5.466 3.841 7.758 1.00 0.00 C ATOM 78 O ARG A 27 -5.664 3.175 8.774 1.00 0.00 O ATOM 79 CB ARG A 27 -7.904 4.553 7.368 1.00 0.00 C ATOM 80 CG ARG A 27 -8.179 3.250 6.599 1.00 0.00 C ATOM 81 CD ARG A 27 -9.673 3.115 6.285 1.00 0.00 C ATOM 82 NE ARG A 27 -9.947 1.880 5.531 1.00 0.00 N ATOM 83 CZ ARG A 27 -10.523 0.768 5.945 1.00 0.00 C ATOM 84 NH1 ARG A 27 -10.956 0.597 7.163 1.00 0.00 N ATOM 85 NH2 ARG A 27 -10.661 -0.202 5.096 1.00 0.00 N ATOM 0 H ARG A 27 -6.565 5.278 5.307 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.280 5.707 8.194 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.247 4.432 8.395 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.498 5.353 6.926 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.605 3.240 5.673 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.847 2.396 7.189 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -10.244 3.112 7.213 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -10.006 3.978 5.709 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.651 1.885 4.555 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.856 1.345 7.849 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -11.394 -0.285 7.429 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.328 -0.093 4.138 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -11.102 -1.075 5.386 1.00 0.00 H new ATOM 99 N GLN A 28 -4.438 3.614 6.939 1.00 0.00 N ATOM 100 CA GLN A 28 -3.493 2.488 7.013 1.00 0.00 C ATOM 101 C GLN A 28 -2.023 2.958 7.028 1.00 0.00 C ATOM 102 O GLN A 28 -1.153 2.248 7.537 1.00 0.00 O ATOM 103 CB GLN A 28 -3.784 1.594 5.789 1.00 0.00 C ATOM 104 CG GLN A 28 -3.064 0.234 5.764 1.00 0.00 C ATOM 105 CD GLN A 28 -3.290 -0.479 4.431 1.00 0.00 C ATOM 106 OE1 GLN A 28 -3.031 0.060 3.365 1.00 0.00 O ATOM 107 NE2 GLN A 28 -3.789 -1.696 4.412 1.00 0.00 N ATOM 0 H GLN A 28 -4.227 4.242 6.163 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.629 1.940 7.945 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.858 1.416 5.741 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.512 2.144 4.888 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.996 0.380 5.926 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.428 -0.390 6.581 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.014 -2.169 5.287 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -3.951 -2.167 3.522 1.00 0.00 H new ATOM 116 N GLY A 29 -1.727 4.137 6.464 1.00 0.00 N ATOM 117 CA GLY A 29 -0.372 4.671 6.257 1.00 0.00 C ATOM 118 C GLY A 29 0.561 3.721 5.494 1.00 0.00 C ATOM 119 O GLY A 29 1.777 3.775 5.689 1.00 0.00 O ATOM 0 H GLY A 29 -2.452 4.770 6.126 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.442 5.612 5.711 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.071 4.898 7.227 1.00 0.00 H new ATOM 123 N CYS A 30 -0.015 2.797 4.713 1.00 0.00 N ATOM 124 CA CYS A 30 0.582 1.566 4.184 1.00 0.00 C ATOM 125 C CYS A 30 1.534 0.806 5.149 1.00 0.00 C ATOM 126 O CYS A 30 2.395 0.044 4.703 1.00 0.00 O ATOM 127 CB CYS A 30 1.168 1.858 2.792 1.00 0.00 C ATOM 128 SG CYS A 30 -0.175 1.988 1.582 1.00 0.00 S ATOM 0 H CYS A 30 -0.984 2.900 4.413 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.216 0.831 4.080 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.741 2.785 2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.856 1.064 2.502 1.00 0.00 H new ATOM 133 N TRP A 31 1.371 0.961 6.469 1.00 0.00 N ATOM 134 CA TRP A 31 2.268 0.411 7.504 1.00 0.00 C ATOM 135 C TRP A 31 2.150 -1.112 7.722 1.00 0.00 C ATOM 136 O TRP A 31 2.866 -1.695 8.541 1.00 0.00 O ATOM 137 CB TRP A 31 2.085 1.197 8.816 1.00 0.00 C ATOM 138 CG TRP A 31 3.354 1.799 9.337 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.407 1.105 9.825 1.00 0.00 C ATOM 140 CD2 TRP A 31 3.749 3.205 9.379 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.426 1.976 10.156 1.00 0.00 N ATOM 142 CE2 TRP A 31 5.083 3.284 9.885 1.00 0.00 C ATOM 143 CE3 TRP A 31 3.127 4.424 9.023 1.00 0.00 C ATOM 144 CZ2 TRP A 31 5.768 4.501 10.014 1.00 0.00 C ATOM 145 CZ3 TRP A 31 3.803 5.653 9.155 1.00 0.00 C ATOM 146 CH2 TRP A 31 5.122 5.694 9.645 1.00 0.00 C ATOM 0 H TRP A 31 0.590 1.487 6.862 1.00 0.00 H new ATOM 0 HA TRP A 31 3.285 0.543 7.134 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.355 1.991 8.655 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.671 0.532 9.573 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.445 0.032 9.939 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.321 1.688 10.552 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.116 4.413 8.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 6.779 4.522 10.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 3.305 6.571 8.878 1.00 0.00 H new ATOM 0 HH2 TRP A 31 5.636 6.639 9.737 1.00 0.00 H new ATOM 157 N LYS A 32 1.264 -1.773 6.971 1.00 0.00 N ATOM 158 CA LYS A 32 1.145 -3.240 6.863 1.00 0.00 C ATOM 159 C LYS A 32 0.971 -3.710 5.408 1.00 0.00 C ATOM 160 O LYS A 32 1.368 -4.824 5.069 1.00 0.00 O ATOM 161 CB LYS A 32 -0.003 -3.700 7.782 1.00 0.00 C ATOM 162 CG LYS A 32 -0.013 -5.205 8.096 1.00 0.00 C ATOM 163 CD LYS A 32 1.225 -5.747 8.839 1.00 0.00 C ATOM 164 CE LYS A 32 1.482 -5.073 10.200 1.00 0.00 C ATOM 165 NZ LYS A 32 2.580 -4.067 10.157 1.00 0.00 N ATOM 0 H LYS A 32 0.578 -1.284 6.395 1.00 0.00 H new ATOM 0 HA LYS A 32 2.074 -3.706 7.192 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.057 -3.148 8.720 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.952 -3.434 7.316 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -0.897 -5.426 8.694 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.118 -5.751 7.159 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.103 -6.819 8.993 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.103 -5.613 8.207 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.566 -4.588 10.537 1.00 0.00 H new ATOM 0 HE3 LYS A 32 1.727 -5.838 10.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.682 -3.625 11.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.471 -4.536 9.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.354 -3.337 9.452 1.00 0.00 H new ATOM 179 N CYS A 33 0.475 -2.823 4.537 1.00 0.00 N ATOM 180 CA CYS A 33 0.520 -2.940 3.080 1.00 0.00 C ATOM 181 C CYS A 33 1.959 -3.109 2.545 1.00 0.00 C ATOM 182 O CYS A 33 2.203 -3.992 1.718 1.00 0.00 O ATOM 183 CB CYS A 33 -0.170 -1.688 2.530 1.00 0.00 C ATOM 184 SG CYS A 33 -0.087 -1.634 0.731 1.00 0.00 S ATOM 0 H CYS A 33 0.012 -1.968 4.845 1.00 0.00 H new ATOM 0 HA CYS A 33 0.005 -3.841 2.747 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.212 -1.674 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.302 -0.798 2.945 1.00 0.00 H new ATOM 189 N GLY A 34 2.914 -2.313 3.050 1.00 0.00 N ATOM 190 CA GLY A 34 4.352 -2.505 2.810 1.00 0.00 C ATOM 191 C GLY A 34 5.182 -1.243 2.548 1.00 0.00 C ATOM 192 O GLY A 34 6.192 -1.345 1.850 1.00 0.00 O ATOM 0 H GLY A 34 2.707 -1.509 3.643 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.775 -3.017 3.674 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.468 -3.172 1.956 1.00 0.00 H new ATOM 196 N LYS A 35 4.802 -0.057 3.056 1.00 0.00 N ATOM 197 CA LYS A 35 5.455 1.244 2.750 1.00 0.00 C ATOM 198 C LYS A 35 6.988 1.262 2.891 1.00 0.00 C ATOM 199 O LYS A 35 7.664 2.013 2.189 1.00 0.00 O ATOM 200 CB LYS A 35 4.812 2.359 3.597 1.00 0.00 C ATOM 201 CG LYS A 35 5.139 3.761 3.045 1.00 0.00 C ATOM 202 CD LYS A 35 4.344 4.915 3.679 1.00 0.00 C ATOM 203 CE LYS A 35 4.832 5.370 5.064 1.00 0.00 C ATOM 204 NZ LYS A 35 4.489 4.413 6.146 1.00 0.00 N ATOM 0 H LYS A 35 4.019 0.034 3.703 1.00 0.00 H new ATOM 0 HA LYS A 35 5.280 1.419 1.688 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.731 2.221 3.619 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.164 2.283 4.626 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.203 3.952 3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.957 3.763 1.970 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.375 5.769 3.003 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.300 4.612 3.762 1.00 0.00 H new ATOM 0 HE2 LYS A 35 5.913 5.504 5.035 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.396 6.342 5.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.361 4.930 7.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.608 3.917 5.904 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.258 3.721 6.254 1.00 0.00 H new ATOM 218 N THR A 36 7.540 0.401 3.749 1.00 0.00 N ATOM 219 CA THR A 36 8.988 0.163 3.916 1.00 0.00 C ATOM 220 C THR A 36 9.735 -0.238 2.624 1.00 0.00 C ATOM 221 O THR A 36 10.959 -0.095 2.568 1.00 0.00 O ATOM 222 CB THR A 36 9.214 -0.866 5.042 1.00 0.00 C ATOM 223 OG1 THR A 36 10.562 -0.890 5.466 1.00 0.00 O ATOM 224 CG2 THR A 36 8.794 -2.294 4.678 1.00 0.00 C ATOM 0 H THR A 36 6.975 -0.175 4.373 1.00 0.00 H new ATOM 0 HA THR A 36 9.427 1.122 4.190 1.00 0.00 H new ATOM 0 HB THR A 36 8.568 -0.525 5.851 1.00 0.00 H new ATOM 0 HG1 THR A 36 11.149 -0.717 4.701 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.985 -2.956 5.523 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.731 -2.310 4.437 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.367 -2.633 3.815 1.00 0.00 H new ATOM 232 N GLY A 37 9.042 -0.711 1.576 1.00 0.00 N ATOM 233 CA GLY A 37 9.668 -1.029 0.280 1.00 0.00 C ATOM 234 C GLY A 37 8.748 -1.401 -0.898 1.00 0.00 C ATOM 235 O GLY A 37 9.263 -1.702 -1.977 1.00 0.00 O ATOM 0 H GLY A 37 8.037 -0.884 1.601 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.265 -0.169 -0.022 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.359 -1.857 0.438 1.00 0.00 H new ATOM 239 N HIS A 38 7.419 -1.415 -0.732 1.00 0.00 N ATOM 240 CA HIS A 38 6.465 -1.781 -1.791 1.00 0.00 C ATOM 241 C HIS A 38 6.362 -0.757 -2.943 1.00 0.00 C ATOM 242 O HIS A 38 6.929 0.339 -2.884 1.00 0.00 O ATOM 243 CB HIS A 38 5.089 -2.079 -1.170 1.00 0.00 C ATOM 244 CG HIS A 38 4.248 -0.893 -0.748 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.548 0.453 -0.820 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.972 -0.984 -0.269 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.474 1.146 -0.403 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.481 0.310 -0.048 1.00 0.00 N ATOM 0 H HIS A 38 6.970 -1.170 0.150 1.00 0.00 H new ATOM 0 HA HIS A 38 6.857 -2.681 -2.264 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.513 -2.662 -1.889 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.243 -2.712 -0.296 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.432 0.853 -1.135 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.431 -1.901 -0.090 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.416 2.224 -0.359 1.00 0.00 H new ATOM 256 N VAL A 39 5.571 -1.095 -3.966 1.00 0.00 N ATOM 257 CA VAL A 39 5.393 -0.331 -5.215 1.00 0.00 C ATOM 258 C VAL A 39 3.894 -0.198 -5.529 1.00 0.00 C ATOM 259 O VAL A 39 3.100 -1.078 -5.182 1.00 0.00 O ATOM 260 CB VAL A 39 6.157 -1.035 -6.367 1.00 0.00 C ATOM 261 CG1 VAL A 39 6.135 -0.240 -7.678 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.638 -1.264 -6.025 1.00 0.00 C ATOM 0 H VAL A 39 5.010 -1.947 -3.950 1.00 0.00 H new ATOM 0 HA VAL A 39 5.803 0.672 -5.102 1.00 0.00 H new ATOM 0 HB VAL A 39 5.632 -1.982 -6.494 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.686 -0.786 -8.444 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.104 -0.102 -8.002 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.599 0.734 -7.521 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.132 -1.759 -6.861 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.120 -0.305 -5.835 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.714 -1.890 -5.136 1.00 0.00 H new ATOM 272 N MET A 40 3.486 0.876 -6.214 1.00 0.00 N ATOM 273 CA MET A 40 2.087 1.128 -6.617 1.00 0.00 C ATOM 274 C MET A 40 1.470 0.046 -7.531 1.00 0.00 C ATOM 275 O MET A 40 0.250 -0.031 -7.657 1.00 0.00 O ATOM 276 CB MET A 40 1.941 2.534 -7.231 1.00 0.00 C ATOM 277 CG MET A 40 2.604 2.735 -8.605 1.00 0.00 C ATOM 278 SD MET A 40 4.420 2.732 -8.660 1.00 0.00 S ATOM 279 CE MET A 40 4.793 4.284 -7.797 1.00 0.00 C ATOM 0 H MET A 40 4.127 1.612 -6.512 1.00 0.00 H new ATOM 0 HA MET A 40 1.506 1.075 -5.696 1.00 0.00 H new ATOM 0 HB2 MET A 40 0.879 2.761 -7.324 1.00 0.00 H new ATOM 0 HB3 MET A 40 2.362 3.260 -6.535 1.00 0.00 H new ATOM 0 HG2 MET A 40 2.245 1.951 -9.271 1.00 0.00 H new ATOM 0 HG3 MET A 40 2.255 3.684 -9.013 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.865 4.477 -7.843 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.256 5.104 -8.274 1.00 0.00 H new ATOM 0 HE3 MET A 40 4.483 4.204 -6.755 1.00 0.00 H new ATOM 289 N ALA A 41 2.293 -0.822 -8.129 1.00 0.00 N ATOM 290 CA ALA A 41 1.867 -2.033 -8.841 1.00 0.00 C ATOM 291 C ALA A 41 1.324 -3.157 -7.920 1.00 0.00 C ATOM 292 O ALA A 41 0.741 -4.126 -8.416 1.00 0.00 O ATOM 293 CB ALA A 41 3.065 -2.528 -9.662 1.00 0.00 C ATOM 0 H ALA A 41 3.305 -0.698 -8.131 1.00 0.00 H new ATOM 0 HA ALA A 41 1.022 -1.773 -9.478 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.785 -3.430 -10.207 1.00 0.00 H new ATOM 0 HB2 ALA A 41 3.365 -1.755 -10.370 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.897 -2.751 -8.994 1.00 0.00 H new ATOM 299 N LYS A 42 1.509 -3.044 -6.593 1.00 0.00 N ATOM 300 CA LYS A 42 1.186 -4.075 -5.583 1.00 0.00 C ATOM 301 C LYS A 42 0.370 -3.533 -4.402 1.00 0.00 C ATOM 302 O LYS A 42 -0.503 -4.238 -3.900 1.00 0.00 O ATOM 303 CB LYS A 42 2.516 -4.701 -5.115 1.00 0.00 C ATOM 304 CG LYS A 42 2.391 -5.955 -4.234 1.00 0.00 C ATOM 305 CD LYS A 42 1.693 -7.126 -4.944 1.00 0.00 C ATOM 306 CE LYS A 42 1.964 -8.431 -4.187 1.00 0.00 C ATOM 307 NZ LYS A 42 1.255 -9.583 -4.800 1.00 0.00 N ATOM 0 H LYS A 42 1.903 -2.201 -6.175 1.00 0.00 H new ATOM 0 HA LYS A 42 0.544 -4.829 -6.039 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.106 -4.956 -5.996 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.077 -3.947 -4.563 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.386 -6.270 -3.919 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.835 -5.703 -3.331 1.00 0.00 H new ATOM 0 HD2 LYS A 42 0.620 -6.943 -4.998 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.054 -7.208 -5.969 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.036 -8.628 -4.176 1.00 0.00 H new ATOM 0 HE3 LYS A 42 1.649 -8.321 -3.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 1.491 -10.452 -4.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 0.229 -9.421 -4.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 1.549 -9.683 -5.793 1.00 0.00 H new ATOM 321 N CYS A 43 0.581 -2.274 -4.012 1.00 0.00 N ATOM 322 CA CYS A 43 -0.179 -1.569 -2.974 1.00 0.00 C ATOM 323 C CYS A 43 -1.734 -1.677 -3.086 1.00 0.00 C ATOM 324 O CYS A 43 -2.387 -1.912 -2.059 1.00 0.00 O ATOM 325 CB CYS A 43 0.355 -0.126 -2.949 1.00 0.00 C ATOM 326 SG CYS A 43 -0.513 0.881 -1.726 1.00 0.00 S ATOM 0 H CYS A 43 1.312 -1.695 -4.425 1.00 0.00 H new ATOM 0 HA CYS A 43 -0.015 -2.058 -2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.421 -0.136 -2.723 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.242 0.322 -3.936 1.00 0.00 H new ATOM 331 N PRO A 44 -2.363 -1.588 -4.283 1.00 0.00 N ATOM 332 CA PRO A 44 -3.807 -1.800 -4.471 1.00 0.00 C ATOM 333 C PRO A 44 -4.361 -3.160 -4.012 1.00 0.00 C ATOM 334 O PRO A 44 -5.567 -3.288 -3.811 1.00 0.00 O ATOM 335 CB PRO A 44 -4.066 -1.609 -5.969 1.00 0.00 C ATOM 336 CG PRO A 44 -2.945 -0.674 -6.406 1.00 0.00 C ATOM 337 CD PRO A 44 -1.779 -1.136 -5.540 1.00 0.00 C ATOM 0 HA PRO A 44 -4.330 -1.088 -3.833 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -4.031 -2.557 -6.507 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.048 -1.173 -6.154 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -2.725 -0.772 -7.469 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -3.195 0.372 -6.227 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -1.228 -1.941 -6.026 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -1.073 -0.323 -5.372 1.00 0.00 H new ATOM 345 N GLU A 45 -3.520 -4.183 -3.835 1.00 0.00 N ATOM 346 CA GLU A 45 -3.935 -5.513 -3.362 1.00 0.00 C ATOM 347 C GLU A 45 -4.422 -5.502 -1.899 1.00 0.00 C ATOM 348 O GLU A 45 -5.314 -6.270 -1.530 1.00 0.00 O ATOM 349 CB GLU A 45 -2.733 -6.456 -3.526 1.00 0.00 C ATOM 350 CG GLU A 45 -3.014 -7.932 -3.233 1.00 0.00 C ATOM 351 CD GLU A 45 -1.711 -8.730 -3.369 1.00 0.00 C ATOM 352 OE1 GLU A 45 -1.502 -9.412 -4.400 1.00 0.00 O ATOM 353 OE2 GLU A 45 -0.851 -8.636 -2.461 1.00 0.00 O ATOM 0 H GLU A 45 -2.519 -4.113 -4.018 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.786 -5.851 -3.954 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.361 -6.370 -4.547 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -1.934 -6.117 -2.866 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.420 -8.045 -2.228 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -3.764 -8.316 -3.925 1.00 0.00 H new ATOM 360 N ARG A 46 -3.866 -4.617 -1.058 1.00 0.00 N ATOM 361 CA ARG A 46 -4.058 -4.611 0.406 1.00 0.00 C ATOM 362 C ARG A 46 -5.268 -3.770 0.839 1.00 0.00 C ATOM 363 O ARG A 46 -5.169 -2.860 1.664 1.00 0.00 O ATOM 364 CB ARG A 46 -2.731 -4.272 1.120 1.00 0.00 C ATOM 365 CG ARG A 46 -1.672 -5.380 0.922 1.00 0.00 C ATOM 366 CD ARG A 46 -0.704 -5.154 -0.252 1.00 0.00 C ATOM 367 NE ARG A 46 -0.115 -6.434 -0.695 1.00 0.00 N ATOM 368 CZ ARG A 46 0.936 -7.067 -0.215 1.00 0.00 C ATOM 369 NH1 ARG A 46 1.754 -6.558 0.660 1.00 0.00 N ATOM 370 NH2 ARG A 46 1.165 -8.275 -0.632 1.00 0.00 N ATOM 0 H ARG A 46 -3.255 -3.867 -1.381 1.00 0.00 H new ATOM 0 HA ARG A 46 -4.323 -5.617 0.732 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -2.344 -3.327 0.738 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.917 -4.133 2.185 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.091 -5.474 1.839 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -2.186 -6.330 0.772 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -1.233 -4.685 -1.081 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.088 -4.468 0.050 1.00 0.00 H new ATOM 0 HE ARG A 46 -0.585 -6.889 -1.478 1.00 0.00 H new ATOM 0 HH11 ARG A 46 1.599 -5.614 1.015 1.00 0.00 H new ATOM 0 HH12 ARG A 46 2.550 -7.103 0.991 1.00 0.00 H new ATOM 0 HH21 ARG A 46 0.539 -8.707 -1.312 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.971 -8.792 -0.280 1.00 0.00 H new ATOM 384 N GLN A 47 -6.427 -4.125 0.277 1.00 0.00 N ATOM 385 CA GLN A 47 -7.768 -3.543 0.484 1.00 0.00 C ATOM 386 C GLN A 47 -8.268 -3.493 1.948 1.00 0.00 C ATOM 387 O GLN A 47 -9.311 -2.894 2.217 1.00 0.00 O ATOM 388 CB GLN A 47 -8.780 -4.308 -0.392 1.00 0.00 C ATOM 389 CG GLN A 47 -8.555 -4.155 -1.908 1.00 0.00 C ATOM 390 CD GLN A 47 -8.860 -2.764 -2.464 1.00 0.00 C ATOM 391 OE1 GLN A 47 -9.652 -1.987 -1.941 1.00 0.00 O ATOM 392 NE2 GLN A 47 -8.234 -2.380 -3.553 1.00 0.00 N ATOM 0 H GLN A 47 -6.460 -4.893 -0.393 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.681 -2.496 0.194 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -8.736 -5.367 -0.136 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -9.785 -3.963 -0.150 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -7.518 -4.402 -2.134 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -9.177 -4.883 -2.429 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -7.570 -3.007 -4.008 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -8.412 -1.455 -3.944 1.00 0.00 H new ATOM 401 N ALA A 48 -7.529 -4.064 2.909 1.00 0.00 N ATOM 402 CA ALA A 48 -7.717 -3.843 4.349 1.00 0.00 C ATOM 403 C ALA A 48 -7.628 -2.355 4.778 1.00 0.00 C ATOM 404 O ALA A 48 -8.087 -2.004 5.869 1.00 0.00 O ATOM 405 CB ALA A 48 -6.692 -4.707 5.096 1.00 0.00 C ATOM 0 H ALA A 48 -6.766 -4.708 2.701 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.734 -4.136 4.608 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.809 -4.563 6.170 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.854 -5.757 4.851 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.685 -4.416 4.798 1.00 0.00 H new ATOM 411 N GLY A 49 -7.085 -1.482 3.914 1.00 0.00 N ATOM 412 CA GLY A 49 -7.164 -0.017 3.995 1.00 0.00 C ATOM 413 C GLY A 49 -7.966 0.544 2.831 1.00 0.00 C ATOM 414 O GLY A 49 -9.150 0.884 3.030 1.00 0.00 O ATOM 415 OXT GLY A 49 -7.406 0.639 1.722 1.00 0.00 O ATOM 0 H GLY A 49 -6.554 -1.795 3.102 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.628 0.275 4.937 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -6.160 0.407 3.989 1.00 0.00 H new TER 419 GLY A 49 HETATM 420 ZN ZN A1050 0.442 0.435 0.176 1.00 0.00 ZN