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= 2.2 K(o=2.2,f=-9!) USER MOD Single : A 32 LYS NZ :NH3+ -152:sc= 0.891 (180deg=0.441) USER MOD Single : A 35 LYS NZ :NH3+ -176:sc= 0.779 (180deg=0.767) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 169:sc= 0 (180deg=-0.116) USER MOD Single : A 42 LYS NZ :NH3+ 178:sc= 0.235 (180deg=0.233) USER MOD Single : A 47 GLN : amide:sc= 0.742 K(o=0.74,f=-4.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 23 -9.040 -0.359 1.111 1.00 0.00 N ATOM 2 CA ARG A 23 -9.578 0.588 0.101 1.00 0.00 C ATOM 3 C ARG A 23 -8.502 1.477 -0.531 1.00 0.00 C ATOM 4 O ARG A 23 -8.349 1.438 -1.751 1.00 0.00 O ATOM 5 CB ARG A 23 -10.742 1.453 0.633 1.00 0.00 C ATOM 6 CG ARG A 23 -12.077 0.726 0.877 1.00 0.00 C ATOM 7 CD ARG A 23 -12.567 -0.145 -0.293 1.00 0.00 C ATOM 8 NE ARG A 23 -12.041 -1.519 -0.193 1.00 0.00 N ATOM 9 CZ ARG A 23 -11.325 -2.219 -1.045 1.00 0.00 C ATOM 10 NH1 ARG A 23 -10.951 -1.767 -2.205 1.00 0.00 N ATOM 11 NH2 ARG A 23 -10.938 -3.398 -0.678 1.00 0.00 N ATOM 0 HA ARG A 23 -9.976 -0.056 -0.683 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.426 1.912 1.570 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.918 2.263 -0.075 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -11.974 0.096 1.761 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -12.842 1.469 1.102 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -13.657 -0.170 -0.300 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.252 0.300 -1.237 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.269 -2.003 0.675 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.213 -0.824 -2.494 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.396 -2.355 -2.827 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.190 -3.753 0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.381 -3.972 -1.311 1.00 0.00 H new ATOM 27 N ALA A 24 -7.829 2.339 0.241 1.00 0.00 N ATOM 28 CA ALA A 24 -6.951 3.406 -0.259 1.00 0.00 C ATOM 29 C ALA A 24 -5.885 3.803 0.788 1.00 0.00 C ATOM 30 O ALA A 24 -6.163 3.747 1.991 1.00 0.00 O ATOM 31 CB ALA A 24 -7.837 4.615 -0.605 1.00 0.00 C ATOM 0 H ALA A 24 -7.881 2.313 1.259 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.413 3.054 -1.140 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.214 5.427 -0.980 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.560 4.329 -1.369 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -8.366 4.946 0.289 1.00 0.00 H new ATOM 37 N PRO A 25 -4.685 4.265 0.374 1.00 0.00 N ATOM 38 CA PRO A 25 -3.562 4.537 1.285 1.00 0.00 C ATOM 39 C PRO A 25 -3.886 5.558 2.387 1.00 0.00 C ATOM 40 O PRO A 25 -3.361 5.452 3.498 1.00 0.00 O ATOM 41 CB PRO A 25 -2.402 4.991 0.389 1.00 0.00 C ATOM 42 CG PRO A 25 -3.072 5.441 -0.906 1.00 0.00 C ATOM 43 CD PRO A 25 -4.282 4.516 -1.002 1.00 0.00 C ATOM 0 HA PRO A 25 -3.309 3.639 1.848 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.840 5.804 0.849 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -1.698 4.179 0.210 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -3.367 6.490 -0.865 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -2.409 5.330 -1.764 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -5.088 4.981 -1.569 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -4.027 3.587 -1.513 1.00 0.00 H new ATOM 51 N ARG A 26 -4.814 6.489 2.123 1.00 0.00 N ATOM 52 CA ARG A 26 -5.299 7.531 3.051 1.00 0.00 C ATOM 53 C ARG A 26 -5.911 7.037 4.375 1.00 0.00 C ATOM 54 O ARG A 26 -6.206 7.873 5.231 1.00 0.00 O ATOM 55 CB ARG A 26 -6.261 8.472 2.294 1.00 0.00 C ATOM 56 CG ARG A 26 -7.636 7.847 1.965 1.00 0.00 C ATOM 57 CD ARG A 26 -8.819 8.608 2.590 1.00 0.00 C ATOM 58 NE ARG A 26 -8.733 8.665 4.064 1.00 0.00 N ATOM 59 CZ ARG A 26 -9.696 8.954 4.919 1.00 0.00 C ATOM 60 NH1 ARG A 26 -10.912 9.227 4.538 1.00 0.00 N ATOM 61 NH2 ARG A 26 -9.436 8.974 6.194 1.00 0.00 N ATOM 0 H ARG A 26 -5.272 6.542 1.213 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.410 8.066 3.383 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.417 9.370 2.892 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.786 8.786 1.364 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.764 7.817 0.883 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.651 6.815 2.316 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.848 9.622 2.190 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -9.752 8.125 2.301 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.820 8.456 4.469 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -11.149 9.222 3.546 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.627 9.445 5.232 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.494 8.767 6.526 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.174 9.196 6.862 1.00 0.00 H new ATOM 75 N ARG A 27 -6.139 5.726 4.556 1.00 0.00 N ATOM 76 CA ARG A 27 -6.671 5.128 5.805 1.00 0.00 C ATOM 77 C ARG A 27 -5.660 4.269 6.578 1.00 0.00 C ATOM 78 O ARG A 27 -5.944 3.882 7.711 1.00 0.00 O ATOM 79 CB ARG A 27 -7.993 4.383 5.510 1.00 0.00 C ATOM 80 CG ARG A 27 -7.845 2.982 4.882 1.00 0.00 C ATOM 81 CD ARG A 27 -7.907 1.843 5.916 1.00 0.00 C ATOM 82 NE ARG A 27 -7.683 0.537 5.273 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.580 -0.305 4.804 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.865 -0.158 4.945 1.00 0.00 N ATOM 85 NH2 ARG A 27 -8.181 -1.328 4.117 1.00 0.00 N ATOM 0 H ARG A 27 -5.957 5.034 3.829 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.880 5.951 6.488 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -8.550 4.286 6.442 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.595 4.999 4.842 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.634 2.837 4.144 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.896 2.929 4.349 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -7.155 2.006 6.688 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.878 1.848 6.410 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.709 0.248 5.179 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.234 0.650 5.446 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.503 -0.851 4.555 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.186 -1.471 3.947 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.862 -1.990 3.746 1.00 0.00 H new ATOM 99 N GLN A 28 -4.494 3.982 5.990 1.00 0.00 N ATOM 100 CA GLN A 28 -3.514 3.018 6.519 1.00 0.00 C ATOM 101 C GLN A 28 -2.065 3.550 6.536 1.00 0.00 C ATOM 102 O GLN A 28 -1.216 3.006 7.246 1.00 0.00 O ATOM 103 CB GLN A 28 -3.593 1.733 5.668 1.00 0.00 C ATOM 104 CG GLN A 28 -3.123 0.479 6.430 1.00 0.00 C ATOM 105 CD GLN A 28 -2.407 -0.526 5.536 1.00 0.00 C ATOM 106 OE1 GLN A 28 -1.195 -0.688 5.598 1.00 0.00 O ATOM 107 NE2 GLN A 28 -3.097 -1.238 4.676 1.00 0.00 N ATOM 0 H GLN A 28 -4.196 4.419 5.118 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.771 2.825 7.561 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.621 1.586 5.336 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.983 1.858 4.773 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.455 0.780 7.237 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.984 -0.003 6.892 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.108 -1.118 4.609 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.623 -1.912 4.075 1.00 0.00 H new ATOM 116 N GLY A 29 -1.752 4.581 5.740 1.00 0.00 N ATOM 117 CA GLY A 29 -0.377 5.038 5.498 1.00 0.00 C ATOM 118 C GLY A 29 0.556 3.933 4.981 1.00 0.00 C ATOM 119 O GLY A 29 1.756 3.981 5.250 1.00 0.00 O ATOM 0 H GLY A 29 -2.454 5.127 5.241 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.396 5.854 4.775 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.031 5.442 6.424 1.00 0.00 H new ATOM 123 N CYS A 30 -0.009 2.925 4.301 1.00 0.00 N ATOM 124 CA CYS A 30 0.605 1.678 3.830 1.00 0.00 C ATOM 125 C CYS A 30 1.531 0.928 4.826 1.00 0.00 C ATOM 126 O CYS A 30 2.375 0.130 4.407 1.00 0.00 O ATOM 127 CB CYS A 30 1.243 1.945 2.456 1.00 0.00 C ATOM 128 SG CYS A 30 -0.052 2.112 1.202 1.00 0.00 S ATOM 0 H CYS A 30 -0.995 2.967 4.044 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.197 0.946 3.737 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.845 2.853 2.494 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.915 1.128 2.192 1.00 0.00 H new ATOM 133 N TRP A 31 1.400 1.150 6.138 1.00 0.00 N ATOM 134 CA TRP A 31 2.337 0.612 7.137 1.00 0.00 C ATOM 135 C TRP A 31 2.288 -0.922 7.324 1.00 0.00 C ATOM 136 O TRP A 31 3.258 -1.513 7.808 1.00 0.00 O ATOM 137 CB TRP A 31 2.153 1.361 8.463 1.00 0.00 C ATOM 138 CG TRP A 31 3.317 1.252 9.403 1.00 0.00 C ATOM 139 CD1 TRP A 31 3.275 0.762 10.662 1.00 0.00 C ATOM 140 CD2 TRP A 31 4.715 1.618 9.164 1.00 0.00 C ATOM 141 NE1 TRP A 31 4.541 0.795 11.217 1.00 0.00 N ATOM 142 CE2 TRP A 31 5.470 1.305 10.334 1.00 0.00 C ATOM 143 CE3 TRP A 31 5.424 2.176 8.075 1.00 0.00 C ATOM 144 CZ2 TRP A 31 6.854 1.526 10.418 1.00 0.00 C ATOM 145 CZ3 TRP A 31 6.814 2.398 8.146 1.00 0.00 C ATOM 146 CH2 TRP A 31 7.529 2.074 9.313 1.00 0.00 C ATOM 0 H TRP A 31 0.645 1.706 6.539 1.00 0.00 H new ATOM 0 HA TRP A 31 3.340 0.788 6.747 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.972 2.414 8.249 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.262 0.979 8.961 1.00 0.00 H new ATOM 0 HD1 TRP A 31 2.387 0.400 11.159 1.00 0.00 H new ATOM 0 HE1 TRP A 31 4.761 0.481 12.162 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.891 2.437 7.173 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 7.393 1.278 11.320 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 7.334 2.820 7.298 1.00 0.00 H new ATOM 0 HH2 TRP A 31 8.594 2.246 9.360 1.00 0.00 H new ATOM 157 N LYS A 32 1.210 -1.581 6.876 1.00 0.00 N ATOM 158 CA LYS A 32 1.062 -3.051 6.798 1.00 0.00 C ATOM 159 C LYS A 32 0.994 -3.557 5.346 1.00 0.00 C ATOM 160 O LYS A 32 1.415 -4.682 5.071 1.00 0.00 O ATOM 161 CB LYS A 32 -0.176 -3.464 7.625 1.00 0.00 C ATOM 162 CG LYS A 32 -0.445 -4.978 7.672 1.00 0.00 C ATOM 163 CD LYS A 32 0.622 -5.781 8.442 1.00 0.00 C ATOM 164 CE LYS A 32 0.824 -7.178 7.839 1.00 0.00 C ATOM 165 NZ LYS A 32 1.682 -7.134 6.623 1.00 0.00 N ATOM 0 H LYS A 32 0.381 -1.089 6.543 1.00 0.00 H new ATOM 0 HA LYS A 32 1.949 -3.524 7.221 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.052 -3.099 8.645 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.054 -2.966 7.213 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.417 -5.150 8.134 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.505 -5.358 6.652 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.567 -5.238 8.428 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.324 -5.875 9.486 1.00 0.00 H new ATOM 0 HE2 LYS A 32 1.279 -7.833 8.582 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.145 -7.609 7.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.432 -7.923 5.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.533 -6.233 6.125 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.681 -7.215 6.900 1.00 0.00 H new ATOM 179 N CYS A 33 0.531 -2.708 4.430 1.00 0.00 N ATOM 180 CA CYS A 33 0.573 -2.857 2.974 1.00 0.00 C ATOM 181 C CYS A 33 2.011 -3.089 2.445 1.00 0.00 C ATOM 182 O CYS A 33 2.256 -3.958 1.599 1.00 0.00 O ATOM 183 CB CYS A 33 -0.031 -1.548 2.453 1.00 0.00 C ATOM 184 SG CYS A 33 -0.310 -1.576 0.683 1.00 0.00 S ATOM 0 H CYS A 33 0.084 -1.834 4.705 1.00 0.00 H new ATOM 0 HA CYS A 33 0.023 -3.734 2.633 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.976 -1.359 2.963 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.635 -0.721 2.699 1.00 0.00 H new ATOM 189 N GLY A 34 2.974 -2.339 2.997 1.00 0.00 N ATOM 190 CA GLY A 34 4.412 -2.578 2.841 1.00 0.00 C ATOM 191 C GLY A 34 5.265 -1.341 2.545 1.00 0.00 C ATOM 192 O GLY A 34 6.284 -1.487 1.874 1.00 0.00 O ATOM 0 H GLY A 34 2.767 -1.528 3.580 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.785 -3.043 3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.556 -3.297 2.035 1.00 0.00 H new ATOM 196 N LYS A 35 4.888 -0.130 2.985 1.00 0.00 N ATOM 197 CA LYS A 35 5.586 1.145 2.674 1.00 0.00 C ATOM 198 C LYS A 35 7.108 1.137 2.905 1.00 0.00 C ATOM 199 O LYS A 35 7.837 1.873 2.242 1.00 0.00 O ATOM 200 CB LYS A 35 4.918 2.288 3.457 1.00 0.00 C ATOM 201 CG LYS A 35 5.348 3.681 2.955 1.00 0.00 C ATOM 202 CD LYS A 35 4.557 4.818 3.611 1.00 0.00 C ATOM 203 CE LYS A 35 4.873 4.938 5.109 1.00 0.00 C ATOM 204 NZ LYS A 35 3.897 5.817 5.798 1.00 0.00 N ATOM 0 H LYS A 35 4.071 0.002 3.581 1.00 0.00 H new ATOM 0 HA LYS A 35 5.481 1.293 1.599 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.835 2.195 3.376 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.167 2.194 4.514 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.410 3.822 3.153 1.00 0.00 H new ATOM 0 HG3 LYS A 35 5.217 3.729 1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.791 5.759 3.113 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.489 4.643 3.477 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.860 3.948 5.566 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.879 5.336 5.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.176 5.932 6.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.879 6.747 5.333 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.951 5.388 5.751 1.00 0.00 H new ATOM 218 N THR A 36 7.595 0.267 3.790 1.00 0.00 N ATOM 219 CA THR A 36 9.022 -0.027 4.020 1.00 0.00 C ATOM 220 C THR A 36 9.799 -0.480 2.768 1.00 0.00 C ATOM 221 O THR A 36 11.029 -0.376 2.755 1.00 0.00 O ATOM 222 CB THR A 36 9.174 -1.090 5.122 1.00 0.00 C ATOM 223 OG1 THR A 36 8.407 -2.232 4.798 1.00 0.00 O ATOM 224 CG2 THR A 36 8.684 -0.581 6.480 1.00 0.00 C ATOM 0 H THR A 36 6.984 -0.280 4.396 1.00 0.00 H new ATOM 0 HA THR A 36 9.463 0.922 4.324 1.00 0.00 H new ATOM 0 HB THR A 36 10.236 -1.328 5.186 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.509 -2.905 5.502 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.810 -1.363 7.229 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.263 0.296 6.770 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.630 -0.312 6.409 1.00 0.00 H new ATOM 232 N GLY A 37 9.123 -0.930 1.699 1.00 0.00 N ATOM 233 CA GLY A 37 9.756 -1.254 0.408 1.00 0.00 C ATOM 234 C GLY A 37 8.835 -1.517 -0.800 1.00 0.00 C ATOM 235 O GLY A 37 9.350 -1.756 -1.895 1.00 0.00 O ATOM 0 H GLY A 37 8.114 -1.081 1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.424 -0.433 0.147 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.378 -2.137 0.553 1.00 0.00 H new ATOM 239 N HIS A 38 7.504 -1.501 -0.648 1.00 0.00 N ATOM 240 CA HIS A 38 6.547 -1.776 -1.730 1.00 0.00 C ATOM 241 C HIS A 38 6.467 -0.665 -2.799 1.00 0.00 C ATOM 242 O HIS A 38 7.002 0.434 -2.626 1.00 0.00 O ATOM 243 CB HIS A 38 5.154 -2.112 -1.149 1.00 0.00 C ATOM 244 CG HIS A 38 4.218 -0.969 -0.798 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.487 0.384 -0.779 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.884 -1.104 -0.519 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.343 1.039 -0.508 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.328 0.171 -0.341 1.00 0.00 N ATOM 0 H HIS A 38 7.054 -1.294 0.244 1.00 0.00 H new ATOM 0 HA HIS A 38 6.929 -2.648 -2.260 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.641 -2.751 -1.868 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.306 -2.705 -0.247 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.397 0.814 -0.942 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.348 -2.039 -0.448 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.252 2.113 -0.435 1.00 0.00 H new ATOM 256 N VAL A 39 5.704 -0.932 -3.862 1.00 0.00 N ATOM 257 CA VAL A 39 5.390 0.005 -4.955 1.00 0.00 C ATOM 258 C VAL A 39 3.873 0.016 -5.181 1.00 0.00 C ATOM 259 O VAL A 39 3.193 -0.985 -4.937 1.00 0.00 O ATOM 260 CB VAL A 39 6.156 -0.388 -6.243 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.968 0.627 -7.381 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.670 -0.499 -5.999 1.00 0.00 C ATOM 0 H VAL A 39 5.268 -1.844 -3.994 1.00 0.00 H new ATOM 0 HA VAL A 39 5.711 1.011 -4.685 1.00 0.00 H new ATOM 0 HB VAL A 39 5.735 -1.352 -6.528 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.528 0.299 -8.257 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.910 0.700 -7.632 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.333 1.603 -7.062 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.169 -0.776 -6.928 1.00 0.00 H new ATOM 0 HG22 VAL A 39 8.054 0.461 -5.653 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.862 -1.260 -5.243 1.00 0.00 H new ATOM 272 N MET A 40 3.339 1.138 -5.673 1.00 0.00 N ATOM 273 CA MET A 40 1.908 1.369 -5.932 1.00 0.00 C ATOM 274 C MET A 40 1.244 0.283 -6.802 1.00 0.00 C ATOM 275 O MET A 40 0.048 0.034 -6.665 1.00 0.00 O ATOM 276 CB MET A 40 1.702 2.750 -6.580 1.00 0.00 C ATOM 277 CG MET A 40 2.182 3.935 -5.722 1.00 0.00 C ATOM 278 SD MET A 40 3.979 4.203 -5.587 1.00 0.00 S ATOM 279 CE MET A 40 4.388 4.670 -7.294 1.00 0.00 C ATOM 0 H MET A 40 3.913 1.946 -5.913 1.00 0.00 H new ATOM 0 HA MET A 40 1.418 1.326 -4.959 1.00 0.00 H new ATOM 0 HB2 MET A 40 2.228 2.772 -7.534 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.642 2.881 -6.798 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.736 4.844 -6.125 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.785 3.804 -4.715 1.00 0.00 H new ATOM 0 HE1 MET A 40 5.408 5.053 -7.332 1.00 0.00 H new ATOM 0 HE2 MET A 40 4.304 3.796 -7.940 1.00 0.00 H new ATOM 0 HE3 MET A 40 3.698 5.442 -7.635 1.00 0.00 H new ATOM 289 N ALA A 41 2.012 -0.387 -7.670 1.00 0.00 N ATOM 290 CA ALA A 41 1.560 -1.513 -8.494 1.00 0.00 C ATOM 291 C ALA A 41 1.207 -2.786 -7.690 1.00 0.00 C ATOM 292 O ALA A 41 0.326 -3.544 -8.108 1.00 0.00 O ATOM 293 CB ALA A 41 2.657 -1.806 -9.526 1.00 0.00 C ATOM 0 H ALA A 41 2.993 -0.153 -7.822 1.00 0.00 H new ATOM 0 HA ALA A 41 0.626 -1.223 -8.975 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.350 -2.641 -10.156 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.819 -0.924 -10.146 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.583 -2.062 -9.010 1.00 0.00 H new ATOM 299 N LYS A 42 1.855 -3.017 -6.535 1.00 0.00 N ATOM 300 CA LYS A 42 1.557 -4.128 -5.606 1.00 0.00 C ATOM 301 C LYS A 42 0.438 -3.747 -4.629 1.00 0.00 C ATOM 302 O LYS A 42 -0.528 -4.496 -4.476 1.00 0.00 O ATOM 303 CB LYS A 42 2.840 -4.504 -4.826 1.00 0.00 C ATOM 304 CG LYS A 42 2.729 -5.876 -4.132 1.00 0.00 C ATOM 305 CD LYS A 42 3.692 -6.056 -2.942 1.00 0.00 C ATOM 306 CE LYS A 42 3.127 -5.382 -1.680 1.00 0.00 C ATOM 307 NZ LYS A 42 3.936 -5.646 -0.459 1.00 0.00 N ATOM 0 H LYS A 42 2.619 -2.424 -6.211 1.00 0.00 H new ATOM 0 HA LYS A 42 1.216 -4.985 -6.187 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.688 -4.515 -5.511 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.044 -3.738 -4.078 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.706 -6.013 -3.782 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.923 -6.659 -4.865 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.851 -7.118 -2.753 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.664 -5.627 -3.186 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.072 -4.306 -1.845 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.108 -5.732 -1.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.522 -5.137 0.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.941 -6.667 -0.260 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.911 -5.319 -0.611 1.00 0.00 H new ATOM 321 N CYS A 43 0.612 -2.582 -3.992 1.00 0.00 N ATOM 322 CA CYS A 43 -0.159 -1.959 -2.908 1.00 0.00 C ATOM 323 C CYS A 43 -1.440 -2.714 -2.439 1.00 0.00 C ATOM 324 O CYS A 43 -2.550 -2.356 -2.851 1.00 0.00 O ATOM 325 CB CYS A 43 -0.374 -0.494 -3.320 1.00 0.00 C ATOM 326 SG CYS A 43 -0.861 0.546 -1.921 1.00 0.00 S ATOM 0 H CYS A 43 1.392 -1.981 -4.257 1.00 0.00 H new ATOM 0 HA CYS A 43 0.414 -2.018 -1.983 1.00 0.00 H new ATOM 0 HB2 CYS A 43 0.544 -0.103 -3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.142 -0.445 -4.092 1.00 0.00 H new ATOM 331 N PRO A 44 -1.304 -3.774 -1.606 1.00 0.00 N ATOM 332 CA PRO A 44 -2.408 -4.543 -1.022 1.00 0.00 C ATOM 333 C PRO A 44 -3.549 -3.746 -0.382 1.00 0.00 C ATOM 334 O PRO A 44 -4.672 -4.240 -0.358 1.00 0.00 O ATOM 335 CB PRO A 44 -1.766 -5.474 0.010 1.00 0.00 C ATOM 336 CG PRO A 44 -0.394 -5.742 -0.591 1.00 0.00 C ATOM 337 CD PRO A 44 -0.042 -4.404 -1.236 1.00 0.00 C ATOM 0 HA PRO A 44 -2.912 -5.058 -1.840 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -1.694 -5.004 0.991 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -2.338 -6.393 0.139 1.00 0.00 H new ATOM 0 HG2 PRO A 44 0.332 -6.028 0.170 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -0.423 -6.549 -1.323 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.516 -3.775 -0.543 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.589 -4.551 -2.112 1.00 0.00 H new ATOM 345 N GLU A 45 -3.321 -2.525 0.105 1.00 0.00 N ATOM 346 CA GLU A 45 -4.375 -1.633 0.612 1.00 0.00 C ATOM 347 C GLU A 45 -5.460 -1.307 -0.439 1.00 0.00 C ATOM 348 O GLU A 45 -6.611 -1.063 -0.074 1.00 0.00 O ATOM 349 CB GLU A 45 -3.705 -0.371 1.184 1.00 0.00 C ATOM 350 CG GLU A 45 -4.638 0.750 1.660 1.00 0.00 C ATOM 351 CD GLU A 45 -5.766 0.312 2.607 1.00 0.00 C ATOM 352 OE1 GLU A 45 -5.534 -0.458 3.572 1.00 0.00 O ATOM 353 OE2 GLU A 45 -6.920 0.747 2.400 1.00 0.00 O ATOM 0 H GLU A 45 -2.387 -2.119 0.161 1.00 0.00 H new ATOM 0 HA GLU A 45 -4.920 -2.147 1.403 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.077 -0.670 2.023 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.043 0.038 0.421 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -4.039 1.509 2.163 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.084 1.224 0.786 1.00 0.00 H new ATOM 360 N ARG A 46 -5.154 -1.362 -1.745 1.00 0.00 N ATOM 361 CA ARG A 46 -6.170 -1.258 -2.814 1.00 0.00 C ATOM 362 C ARG A 46 -7.059 -2.508 -2.867 1.00 0.00 C ATOM 363 O ARG A 46 -8.280 -2.402 -2.993 1.00 0.00 O ATOM 364 CB ARG A 46 -5.505 -1.076 -4.187 1.00 0.00 C ATOM 365 CG ARG A 46 -4.441 0.036 -4.289 1.00 0.00 C ATOM 366 CD ARG A 46 -3.639 -0.092 -5.594 1.00 0.00 C ATOM 367 NE ARG A 46 -2.992 -1.416 -5.682 1.00 0.00 N ATOM 368 CZ ARG A 46 -2.490 -2.005 -6.746 1.00 0.00 C ATOM 369 NH1 ARG A 46 -2.354 -1.405 -7.894 1.00 0.00 N ATOM 370 NH2 ARG A 46 -2.123 -3.244 -6.663 1.00 0.00 N ATOM 0 H ARG A 46 -4.202 -1.479 -2.092 1.00 0.00 H new ATOM 0 HA ARG A 46 -6.784 -0.388 -2.581 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.041 -2.021 -4.470 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -6.285 -0.872 -4.920 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -4.924 1.012 -4.248 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.766 -0.021 -3.435 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.300 0.053 -6.448 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.883 0.692 -5.640 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.926 -1.939 -4.809 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.643 -0.432 -7.999 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.958 -1.908 -8.688 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -2.225 -3.748 -5.782 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.732 -3.716 -7.478 1.00 0.00 H new ATOM 384 N GLN A 47 -6.448 -3.693 -2.765 1.00 0.00 N ATOM 385 CA GLN A 47 -7.137 -4.987 -2.808 1.00 0.00 C ATOM 386 C GLN A 47 -7.966 -5.242 -1.533 1.00 0.00 C ATOM 387 O GLN A 47 -9.167 -5.510 -1.614 1.00 0.00 O ATOM 388 CB GLN A 47 -6.122 -6.134 -3.012 1.00 0.00 C ATOM 389 CG GLN A 47 -5.425 -6.169 -4.388 1.00 0.00 C ATOM 390 CD GLN A 47 -4.064 -5.471 -4.422 1.00 0.00 C ATOM 391 OE1 GLN A 47 -3.949 -4.281 -4.669 1.00 0.00 O ATOM 392 NE2 GLN A 47 -2.969 -6.168 -4.206 1.00 0.00 N ATOM 0 H GLN A 47 -5.439 -3.781 -2.648 1.00 0.00 H new ATOM 0 HA GLN A 47 -7.825 -4.957 -3.653 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -5.357 -6.060 -2.239 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.637 -7.083 -2.861 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -5.295 -7.208 -4.690 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.078 -5.702 -5.125 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.032 -7.164 -3.997 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -2.058 -5.712 -4.247 1.00 0.00 H new ATOM 401 N ALA A 48 -7.339 -5.141 -0.358 1.00 0.00 N ATOM 402 CA ALA A 48 -7.867 -5.589 0.932 1.00 0.00 C ATOM 403 C ALA A 48 -8.631 -4.498 1.710 1.00 0.00 C ATOM 404 O ALA A 48 -8.446 -3.297 1.483 1.00 0.00 O ATOM 405 CB ALA A 48 -6.682 -6.118 1.754 1.00 0.00 C ATOM 0 H ALA A 48 -6.410 -4.727 -0.277 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.608 -6.367 0.748 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.038 -6.462 2.725 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.213 -6.948 1.225 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.953 -5.320 1.896 1.00 0.00 H new ATOM 411 N GLY A 49 -9.465 -4.941 2.664 1.00 0.00 N ATOM 412 CA GLY A 49 -10.365 -4.126 3.502 1.00 0.00 C ATOM 413 C GLY A 49 -11.080 -3.025 2.735 1.00 0.00 C ATOM 414 O GLY A 49 -10.693 -1.851 2.909 1.00 0.00 O ATOM 415 OXT GLY A 49 -11.967 -3.352 1.920 1.00 0.00 O ATOM 0 H GLY A 49 -9.535 -5.934 2.886 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.108 -4.777 3.963 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.788 -3.678 4.311 1.00 0.00 H new TER 419 GLY A 49 HETATM 420 ZN ZN A1050 0.291 0.382 -0.073 1.00 0.00 ZN