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= 1.88 K(o=1.9,f=-9!) USER MOD Single : A 32 LYS NZ :NH3+ -163:sc= 1.06 (180deg=0.833) USER MOD Single : A 35 LYS NZ :NH3+ 166:sc= 1.83 (180deg=1.52) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ -177:sc= 0.828 (180deg=0.822) USER MOD Single : A 47 GLN : amide:sc= 0.879 K(o=0.88,f=-6.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 23 -8.545 0.633 0.893 1.00 0.00 N ATOM 2 CA ARG A 23 -9.200 1.573 -0.040 1.00 0.00 C ATOM 3 C ARG A 23 -8.237 2.605 -0.639 1.00 0.00 C ATOM 4 O ARG A 23 -8.280 2.808 -1.853 1.00 0.00 O ATOM 5 CB ARG A 23 -10.444 2.223 0.599 1.00 0.00 C ATOM 6 CG ARG A 23 -11.466 2.771 -0.417 1.00 0.00 C ATOM 7 CD ARG A 23 -11.794 1.835 -1.596 1.00 0.00 C ATOM 8 NE ARG A 23 -11.986 0.429 -1.183 1.00 0.00 N ATOM 9 CZ ARG A 23 -11.815 -0.648 -1.924 1.00 0.00 C ATOM 10 NH1 ARG A 23 -11.530 -0.600 -3.193 1.00 0.00 N ATOM 11 NH2 ARG A 23 -11.895 -1.810 -1.366 1.00 0.00 N ATOM 0 HA ARG A 23 -9.543 0.980 -0.888 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -10.939 1.487 1.233 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.121 3.038 1.247 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -12.391 2.999 0.112 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.087 3.712 -0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -12.698 2.188 -2.092 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.988 1.886 -2.328 1.00 0.00 H new ATOM 0 HE ARG A 23 -12.283 0.275 -0.219 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.429 0.302 -3.659 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -11.408 -1.464 -3.721 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -12.088 -1.884 -0.367 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.765 -2.654 -1.924 1.00 0.00 H new ATOM 27 N ALA A 24 -7.408 3.287 0.163 1.00 0.00 N ATOM 28 CA ALA A 24 -6.453 4.303 -0.299 1.00 0.00 C ATOM 29 C ALA A 24 -5.297 4.497 0.716 1.00 0.00 C ATOM 30 O ALA A 24 -5.574 4.571 1.918 1.00 0.00 O ATOM 31 CB ALA A 24 -7.203 5.633 -0.487 1.00 0.00 C ATOM 0 H ALA A 24 -7.382 3.144 1.173 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.017 3.971 -1.241 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.507 6.398 -0.830 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.993 5.504 -1.227 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.641 5.941 0.462 1.00 0.00 H new ATOM 37 N PRO A 25 -4.027 4.650 0.275 1.00 0.00 N ATOM 38 CA PRO A 25 -2.854 4.836 1.147 1.00 0.00 C ATOM 39 C PRO A 25 -3.022 5.854 2.286 1.00 0.00 C ATOM 40 O PRO A 25 -2.536 5.628 3.397 1.00 0.00 O ATOM 41 CB PRO A 25 -1.716 5.243 0.206 1.00 0.00 C ATOM 42 CG PRO A 25 -2.066 4.516 -1.088 1.00 0.00 C ATOM 43 CD PRO A 25 -3.592 4.575 -1.117 1.00 0.00 C ATOM 0 HA PRO A 25 -2.666 3.907 1.686 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -1.676 6.323 0.064 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -0.744 4.936 0.592 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -1.627 5.006 -1.957 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -1.702 3.488 -1.084 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -3.937 5.443 -1.679 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -4.006 3.693 -1.606 1.00 0.00 H new ATOM 51 N ARG A 26 -3.770 6.940 2.037 1.00 0.00 N ATOM 52 CA ARG A 26 -4.120 8.009 2.993 1.00 0.00 C ATOM 53 C ARG A 26 -4.624 7.501 4.353 1.00 0.00 C ATOM 54 O ARG A 26 -4.297 8.116 5.369 1.00 0.00 O ATOM 55 CB ARG A 26 -5.152 8.926 2.300 1.00 0.00 C ATOM 56 CG ARG A 26 -5.693 10.129 3.100 1.00 0.00 C ATOM 57 CD ARG A 26 -4.651 11.193 3.477 1.00 0.00 C ATOM 58 NE ARG A 26 -3.899 10.833 4.695 1.00 0.00 N ATOM 59 CZ ARG A 26 -3.075 11.597 5.385 1.00 0.00 C ATOM 60 NH1 ARG A 26 -2.797 12.820 5.034 1.00 0.00 N ATOM 61 NH2 ARG A 26 -2.511 11.128 6.461 1.00 0.00 N ATOM 0 H ARG A 26 -4.170 7.108 1.114 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.214 8.560 3.245 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -4.700 9.308 1.385 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.002 8.311 2.004 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.480 10.607 2.517 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -6.155 9.757 4.015 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -3.955 11.326 2.649 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -5.151 12.150 3.630 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.032 9.884 5.043 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -3.222 13.220 4.198 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -2.154 13.378 5.596 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.708 10.175 6.766 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.873 11.714 6.999 1.00 0.00 H new ATOM 75 N ARG A 27 -5.384 6.399 4.401 1.00 0.00 N ATOM 76 CA ARG A 27 -5.967 5.868 5.656 1.00 0.00 C ATOM 77 C ARG A 27 -5.020 4.982 6.479 1.00 0.00 C ATOM 78 O ARG A 27 -5.330 4.686 7.633 1.00 0.00 O ATOM 79 CB ARG A 27 -7.318 5.184 5.361 1.00 0.00 C ATOM 80 CG ARG A 27 -7.236 3.768 4.762 1.00 0.00 C ATOM 81 CD ARG A 27 -7.340 2.657 5.820 1.00 0.00 C ATOM 82 NE ARG A 27 -7.264 1.332 5.186 1.00 0.00 N ATOM 83 CZ ARG A 27 -8.252 0.614 4.696 1.00 0.00 C ATOM 84 NH1 ARG A 27 -9.510 0.918 4.822 1.00 0.00 N ATOM 85 NH2 ARG A 27 -7.978 -0.441 3.998 1.00 0.00 N ATOM 0 H ARG A 27 -5.616 5.846 3.576 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.141 6.725 6.306 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.888 5.133 6.289 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -7.882 5.816 4.675 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.036 3.642 4.032 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.294 3.662 4.224 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -6.536 2.764 6.549 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.279 2.752 6.365 1.00 0.00 H new ATOM 0 HE ARG A 27 -6.333 0.920 5.118 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -9.783 1.761 5.328 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -10.224 0.314 4.415 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -7.007 -0.706 3.834 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -8.733 -1.007 3.612 1.00 0.00 H new ATOM 99 N GLN A 28 -3.886 4.559 5.908 1.00 0.00 N ATOM 100 CA GLN A 28 -3.001 3.530 6.483 1.00 0.00 C ATOM 101 C GLN A 28 -1.514 3.939 6.545 1.00 0.00 C ATOM 102 O GLN A 28 -0.728 3.301 7.248 1.00 0.00 O ATOM 103 CB GLN A 28 -3.161 2.236 5.650 1.00 0.00 C ATOM 104 CG GLN A 28 -2.860 0.962 6.458 1.00 0.00 C ATOM 105 CD GLN A 28 -2.285 -0.170 5.609 1.00 0.00 C ATOM 106 OE1 GLN A 28 -1.118 -0.518 5.712 1.00 0.00 O ATOM 107 NE2 GLN A 28 -3.048 -0.796 4.744 1.00 0.00 N ATOM 0 H GLN A 28 -3.549 4.926 5.018 1.00 0.00 H new ATOM 0 HA GLN A 28 -3.304 3.382 7.520 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.179 2.183 5.263 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.494 2.280 4.789 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -2.156 1.203 7.255 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.777 0.618 6.936 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.026 -0.526 4.637 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.663 -1.552 4.178 1.00 0.00 H new ATOM 116 N GLY A 29 -1.091 4.955 5.780 1.00 0.00 N ATOM 117 CA GLY A 29 0.329 5.230 5.503 1.00 0.00 C ATOM 118 C GLY A 29 1.081 4.018 4.925 1.00 0.00 C ATOM 119 O GLY A 29 2.290 3.889 5.131 1.00 0.00 O ATOM 0 H GLY A 29 -1.727 5.614 5.332 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.401 6.062 4.802 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.817 5.546 6.425 1.00 0.00 H new ATOM 123 N CYS A 30 0.338 3.105 4.282 1.00 0.00 N ATOM 124 CA CYS A 30 0.713 1.753 3.860 1.00 0.00 C ATOM 125 C CYS A 30 1.584 0.940 4.858 1.00 0.00 C ATOM 126 O CYS A 30 2.348 0.063 4.447 1.00 0.00 O ATOM 127 CB CYS A 30 1.278 1.848 2.432 1.00 0.00 C ATOM 128 SG CYS A 30 -0.085 2.056 1.258 1.00 0.00 S ATOM 0 H CYS A 30 -0.626 3.316 4.022 1.00 0.00 H new ATOM 0 HA CYS A 30 -0.185 1.136 3.857 1.00 0.00 H new ATOM 0 HB2 CYS A 30 1.968 2.688 2.357 1.00 0.00 H new ATOM 0 HB3 CYS A 30 1.844 0.948 2.193 1.00 0.00 H new ATOM 133 N TRP A 31 1.493 1.209 6.167 1.00 0.00 N ATOM 134 CA TRP A 31 2.401 0.653 7.186 1.00 0.00 C ATOM 135 C TRP A 31 2.354 -0.882 7.353 1.00 0.00 C ATOM 136 O TRP A 31 3.313 -1.475 7.854 1.00 0.00 O ATOM 137 CB TRP A 31 2.176 1.366 8.532 1.00 0.00 C ATOM 138 CG TRP A 31 3.434 1.890 9.156 1.00 0.00 C ATOM 139 CD1 TRP A 31 4.440 1.134 9.654 1.00 0.00 C ATOM 140 CD2 TRP A 31 3.865 3.278 9.307 1.00 0.00 C ATOM 141 NE1 TRP A 31 5.465 1.952 10.087 1.00 0.00 N ATOM 142 CE2 TRP A 31 5.173 3.284 9.880 1.00 0.00 C ATOM 143 CE3 TRP A 31 3.296 4.533 8.994 1.00 0.00 C ATOM 144 CZ2 TRP A 31 5.887 4.468 10.113 1.00 0.00 C ATOM 145 CZ3 TRP A 31 4.003 5.730 9.229 1.00 0.00 C ATOM 146 CH2 TRP A 31 5.295 5.700 9.783 1.00 0.00 C ATOM 0 H TRP A 31 0.779 1.826 6.555 1.00 0.00 H new ATOM 0 HA TRP A 31 3.408 0.848 6.817 1.00 0.00 H new ATOM 0 HB2 TRP A 31 1.483 2.194 8.383 1.00 0.00 H new ATOM 0 HB3 TRP A 31 1.699 0.673 9.225 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.441 0.055 9.705 1.00 0.00 H new ATOM 0 HE1 TRP A 31 6.330 1.613 10.508 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.304 4.576 8.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 6.878 4.434 10.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 3.548 6.678 8.981 1.00 0.00 H new ATOM 0 HH2 TRP A 31 5.832 6.621 9.955 1.00 0.00 H new ATOM 157 N LYS A 32 1.278 -1.532 6.890 1.00 0.00 N ATOM 158 CA LYS A 32 1.100 -2.997 6.832 1.00 0.00 C ATOM 159 C LYS A 32 0.948 -3.503 5.389 1.00 0.00 C ATOM 160 O LYS A 32 1.334 -4.638 5.102 1.00 0.00 O ATOM 161 CB LYS A 32 -0.105 -3.366 7.719 1.00 0.00 C ATOM 162 CG LYS A 32 -0.463 -4.862 7.839 1.00 0.00 C ATOM 163 CD LYS A 32 0.440 -5.709 8.756 1.00 0.00 C ATOM 164 CE LYS A 32 1.869 -6.000 8.269 1.00 0.00 C ATOM 165 NZ LYS A 32 1.900 -6.722 6.969 1.00 0.00 N ATOM 0 H LYS A 32 0.467 -1.031 6.527 1.00 0.00 H new ATOM 0 HA LYS A 32 1.992 -3.494 7.213 1.00 0.00 H new ATOM 0 HB2 LYS A 32 0.084 -2.983 8.722 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.979 -2.839 7.336 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.488 -4.940 8.201 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.443 -5.300 6.841 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.509 -5.205 9.720 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.057 -6.663 8.930 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.413 -5.060 8.170 1.00 0.00 H new ATOM 0 HE3 LYS A 32 2.390 -6.592 9.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 2.841 -7.142 6.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 1.182 -7.474 6.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 1.699 -6.055 6.197 1.00 0.00 H new ATOM 179 N CYS A 33 0.463 -2.650 4.486 1.00 0.00 N ATOM 180 CA CYS A 33 0.433 -2.838 3.035 1.00 0.00 C ATOM 181 C CYS A 33 1.835 -3.094 2.433 1.00 0.00 C ATOM 182 O CYS A 33 2.012 -3.984 1.594 1.00 0.00 O ATOM 183 CB CYS A 33 -0.207 -1.557 2.493 1.00 0.00 C ATOM 184 SG CYS A 33 -0.389 -1.615 0.708 1.00 0.00 S ATOM 0 H CYS A 33 0.057 -1.757 4.764 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.133 -3.728 2.759 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.184 -1.414 2.955 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.405 -0.698 2.769 1.00 0.00 H new ATOM 189 N GLY A 34 2.843 -2.346 2.902 1.00 0.00 N ATOM 190 CA GLY A 34 4.261 -2.592 2.608 1.00 0.00 C ATOM 191 C GLY A 34 5.148 -1.354 2.428 1.00 0.00 C ATOM 192 O GLY A 34 6.175 -1.466 1.761 1.00 0.00 O ATOM 0 H GLY A 34 2.693 -1.539 3.507 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.677 -3.195 3.415 1.00 0.00 H new ATOM 0 HA3 GLY A 34 4.322 -3.190 1.699 1.00 0.00 H new ATOM 196 N LYS A 35 4.795 -0.177 2.968 1.00 0.00 N ATOM 197 CA LYS A 35 5.518 1.107 2.773 1.00 0.00 C ATOM 198 C LYS A 35 7.032 1.059 3.047 1.00 0.00 C ATOM 199 O LYS A 35 7.783 1.869 2.504 1.00 0.00 O ATOM 200 CB LYS A 35 4.821 2.201 3.604 1.00 0.00 C ATOM 201 CG LYS A 35 5.250 3.641 3.250 1.00 0.00 C ATOM 202 CD LYS A 35 6.329 4.229 4.178 1.00 0.00 C ATOM 203 CE LYS A 35 5.768 5.095 5.318 1.00 0.00 C ATOM 204 NZ LYS A 35 4.885 4.340 6.242 1.00 0.00 N ATOM 0 H LYS A 35 3.977 -0.081 3.570 1.00 0.00 H new ATOM 0 HA LYS A 35 5.462 1.339 1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.743 2.112 3.468 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.025 2.023 4.660 1.00 0.00 H new ATOM 0 HG2 LYS A 35 5.622 3.655 2.226 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.372 4.286 3.279 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.909 3.412 4.607 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.017 4.830 3.583 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.596 5.521 5.884 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.210 5.929 4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.730 4.897 7.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.972 4.158 5.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 5.334 3.435 6.489 1.00 0.00 H new ATOM 218 N THR A 36 7.488 0.088 3.836 1.00 0.00 N ATOM 219 CA THR A 36 8.906 -0.250 4.060 1.00 0.00 C ATOM 220 C THR A 36 9.700 -0.580 2.780 1.00 0.00 C ATOM 221 O THR A 36 10.929 -0.477 2.796 1.00 0.00 O ATOM 222 CB THR A 36 9.022 -1.428 5.041 1.00 0.00 C ATOM 223 OG1 THR A 36 8.249 -2.519 4.579 1.00 0.00 O ATOM 224 CG2 THR A 36 8.506 -1.065 6.436 1.00 0.00 C ATOM 0 H THR A 36 6.857 -0.516 4.363 1.00 0.00 H new ATOM 0 HA THR A 36 9.353 0.654 4.474 1.00 0.00 H new ATOM 0 HB THR A 36 10.080 -1.684 5.100 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.329 -3.266 5.208 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.607 -1.926 7.097 1.00 0.00 H new ATOM 0 HG22 THR A 36 9.087 -0.233 6.834 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.457 -0.777 6.372 1.00 0.00 H new ATOM 232 N GLY A 37 9.039 -0.926 1.664 1.00 0.00 N ATOM 233 CA GLY A 37 9.699 -1.132 0.363 1.00 0.00 C ATOM 234 C GLY A 37 8.806 -1.369 -0.872 1.00 0.00 C ATOM 235 O GLY A 37 9.344 -1.520 -1.970 1.00 0.00 O ATOM 0 H GLY A 37 8.030 -1.071 1.637 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.322 -0.260 0.163 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.369 -1.986 0.460 1.00 0.00 H new ATOM 239 N HIS A 38 7.475 -1.428 -0.735 1.00 0.00 N ATOM 240 CA HIS A 38 6.544 -1.689 -1.844 1.00 0.00 C ATOM 241 C HIS A 38 6.424 -0.531 -2.856 1.00 0.00 C ATOM 242 O HIS A 38 6.893 0.586 -2.618 1.00 0.00 O ATOM 243 CB HIS A 38 5.161 -2.102 -1.293 1.00 0.00 C ATOM 244 CG HIS A 38 4.220 -1.001 -0.836 1.00 0.00 C ATOM 245 ND1 HIS A 38 4.462 0.355 -0.768 1.00 0.00 N ATOM 246 CD2 HIS A 38 2.909 -1.181 -0.487 1.00 0.00 C ATOM 247 CE1 HIS A 38 3.324 0.970 -0.404 1.00 0.00 C ATOM 248 NE2 HIS A 38 2.340 0.071 -0.219 1.00 0.00 N ATOM 0 H HIS A 38 7.007 -1.294 0.161 1.00 0.00 H new ATOM 0 HA HIS A 38 6.970 -2.516 -2.413 1.00 0.00 H new ATOM 0 HB2 HIS A 38 4.652 -2.678 -2.066 1.00 0.00 H new ATOM 0 HB3 HIS A 38 5.324 -2.774 -0.450 1.00 0.00 H new ATOM 0 HD1 HIS A 38 5.353 0.813 -0.961 1.00 0.00 H new ATOM 0 HD2 HIS A 38 2.398 -2.131 -0.428 1.00 0.00 H new ATOM 0 HE1 HIS A 38 3.214 2.037 -0.278 1.00 0.00 H new ATOM 256 N VAL A 39 5.686 -0.781 -3.943 1.00 0.00 N ATOM 257 CA VAL A 39 5.302 0.195 -4.979 1.00 0.00 C ATOM 258 C VAL A 39 3.791 0.082 -5.225 1.00 0.00 C ATOM 259 O VAL A 39 3.199 -0.975 -4.993 1.00 0.00 O ATOM 260 CB VAL A 39 6.120 -0.047 -6.274 1.00 0.00 C ATOM 261 CG1 VAL A 39 5.835 0.991 -7.369 1.00 0.00 C ATOM 262 CG2 VAL A 39 7.633 -0.001 -6.009 1.00 0.00 C ATOM 0 H VAL A 39 5.321 -1.713 -4.137 1.00 0.00 H new ATOM 0 HA VAL A 39 5.525 1.209 -4.646 1.00 0.00 H new ATOM 0 HB VAL A 39 5.809 -1.036 -6.612 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.438 0.767 -8.249 1.00 0.00 H new ATOM 0 HG12 VAL A 39 4.778 0.958 -7.635 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.086 1.986 -7.001 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.171 -0.175 -6.941 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.903 0.977 -5.611 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.899 -0.773 -5.287 1.00 0.00 H new ATOM 272 N MET A 40 3.157 1.157 -5.704 1.00 0.00 N ATOM 273 CA MET A 40 1.708 1.273 -5.947 1.00 0.00 C ATOM 274 C MET A 40 1.115 0.159 -6.835 1.00 0.00 C ATOM 275 O MET A 40 -0.064 -0.174 -6.702 1.00 0.00 O ATOM 276 CB MET A 40 1.381 2.654 -6.544 1.00 0.00 C ATOM 277 CG MET A 40 1.697 3.826 -5.602 1.00 0.00 C ATOM 278 SD MET A 40 3.453 4.268 -5.432 1.00 0.00 S ATOM 279 CE MET A 40 3.310 5.606 -4.217 1.00 0.00 C ATOM 0 H MET A 40 3.659 2.011 -5.945 1.00 0.00 H new ATOM 0 HA MET A 40 1.236 1.155 -4.972 1.00 0.00 H new ATOM 0 HB2 MET A 40 1.943 2.782 -7.469 1.00 0.00 H new ATOM 0 HB3 MET A 40 0.323 2.685 -6.806 1.00 0.00 H new ATOM 0 HG2 MET A 40 1.155 4.704 -5.954 1.00 0.00 H new ATOM 0 HG3 MET A 40 1.307 3.586 -4.613 1.00 0.00 H new ATOM 0 HE1 MET A 40 4.301 6.000 -3.992 1.00 0.00 H new ATOM 0 HE2 MET A 40 2.687 6.402 -4.624 1.00 0.00 H new ATOM 0 HE3 MET A 40 2.856 5.221 -3.304 1.00 0.00 H new ATOM 289 N ALA A 41 1.927 -0.449 -7.709 1.00 0.00 N ATOM 290 CA ALA A 41 1.558 -1.607 -8.529 1.00 0.00 C ATOM 291 C ALA A 41 1.301 -2.895 -7.710 1.00 0.00 C ATOM 292 O ALA A 41 0.469 -3.715 -8.107 1.00 0.00 O ATOM 293 CB ALA A 41 2.671 -1.826 -9.560 1.00 0.00 C ATOM 0 H ALA A 41 2.886 -0.139 -7.869 1.00 0.00 H new ATOM 0 HA ALA A 41 0.607 -1.390 -9.016 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.424 -2.683 -10.186 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.769 -0.937 -10.184 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.613 -2.013 -9.044 1.00 0.00 H new ATOM 299 N LYS A 42 1.973 -3.067 -6.559 1.00 0.00 N ATOM 300 CA LYS A 42 1.696 -4.137 -5.582 1.00 0.00 C ATOM 301 C LYS A 42 0.597 -3.686 -4.619 1.00 0.00 C ATOM 302 O LYS A 42 -0.510 -4.217 -4.686 1.00 0.00 O ATOM 303 CB LYS A 42 2.997 -4.535 -4.849 1.00 0.00 C ATOM 304 CG LYS A 42 2.792 -5.674 -3.826 1.00 0.00 C ATOM 305 CD LYS A 42 3.130 -5.262 -2.382 1.00 0.00 C ATOM 306 CE LYS A 42 2.791 -6.405 -1.413 1.00 0.00 C ATOM 307 NZ LYS A 42 3.142 -6.075 -0.005 1.00 0.00 N ATOM 0 H LYS A 42 2.738 -2.455 -6.275 1.00 0.00 H new ATOM 0 HA LYS A 42 1.333 -5.026 -6.097 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.741 -4.844 -5.583 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.399 -3.662 -4.336 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.756 -6.009 -3.868 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.413 -6.524 -4.109 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.188 -5.012 -2.305 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.570 -4.367 -2.111 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.726 -6.628 -1.477 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.324 -7.306 -1.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.942 -6.894 0.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.153 -5.838 0.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.576 -5.262 0.312 1.00 0.00 H new ATOM 321 N CYS A 43 0.900 -2.666 -3.810 1.00 0.00 N ATOM 322 CA CYS A 43 0.070 -1.974 -2.815 1.00 0.00 C ATOM 323 C CYS A 43 -1.356 -2.548 -2.572 1.00 0.00 C ATOM 324 O CYS A 43 -2.328 -2.026 -3.125 1.00 0.00 O ATOM 325 CB CYS A 43 0.091 -0.488 -3.208 1.00 0.00 C ATOM 326 SG CYS A 43 -0.623 0.581 -1.935 1.00 0.00 S ATOM 0 H CYS A 43 1.835 -2.260 -3.839 1.00 0.00 H new ATOM 0 HA CYS A 43 0.500 -2.135 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 43 1.119 -0.181 -3.399 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -0.460 -0.355 -4.139 1.00 0.00 H new ATOM 331 N PRO A 44 -1.520 -3.631 -1.780 1.00 0.00 N ATOM 332 CA PRO A 44 -2.827 -4.177 -1.398 1.00 0.00 C ATOM 333 C PRO A 44 -3.876 -3.148 -0.936 1.00 0.00 C ATOM 334 O PRO A 44 -5.049 -3.276 -1.288 1.00 0.00 O ATOM 335 CB PRO A 44 -2.527 -5.199 -0.298 1.00 0.00 C ATOM 336 CG PRO A 44 -1.142 -5.717 -0.682 1.00 0.00 C ATOM 337 CD PRO A 44 -0.455 -4.484 -1.267 1.00 0.00 C ATOM 0 HA PRO A 44 -3.299 -4.611 -2.280 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -2.527 -4.740 0.691 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -3.266 -6.000 -0.278 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -0.604 -6.105 0.183 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -1.203 -6.527 -1.409 1.00 0.00 H new ATOM 0 HD2 PRO A 44 0.127 -3.965 -0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 44 0.237 -4.764 -2.062 1.00 0.00 H new ATOM 345 N GLU A 45 -3.476 -2.099 -0.207 1.00 0.00 N ATOM 346 CA GLU A 45 -4.346 -0.998 0.254 1.00 0.00 C ATOM 347 C GLU A 45 -5.118 -0.293 -0.884 1.00 0.00 C ATOM 348 O GLU A 45 -6.212 0.226 -0.652 1.00 0.00 O ATOM 349 CB GLU A 45 -3.478 -0.016 1.064 1.00 0.00 C ATOM 350 CG GLU A 45 -4.158 1.250 1.603 1.00 0.00 C ATOM 351 CD GLU A 45 -5.376 0.983 2.495 1.00 0.00 C ATOM 352 OE1 GLU A 45 -5.298 0.178 3.453 1.00 0.00 O ATOM 353 OE2 GLU A 45 -6.442 1.586 2.247 1.00 0.00 O ATOM 0 H GLU A 45 -2.507 -1.985 0.091 1.00 0.00 H new ATOM 0 HA GLU A 45 -5.131 -1.417 0.883 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.057 -0.558 1.911 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.643 0.292 0.435 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -3.427 1.827 2.170 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.468 1.868 0.760 1.00 0.00 H new ATOM 360 N ARG A 46 -4.612 -0.340 -2.125 1.00 0.00 N ATOM 361 CA ARG A 46 -5.286 0.129 -3.354 1.00 0.00 C ATOM 362 C ARG A 46 -6.673 -0.499 -3.579 1.00 0.00 C ATOM 363 O ARG A 46 -7.543 0.153 -4.156 1.00 0.00 O ATOM 364 CB ARG A 46 -4.348 -0.196 -4.532 1.00 0.00 C ATOM 365 CG ARG A 46 -4.751 0.368 -5.907 1.00 0.00 C ATOM 366 CD ARG A 46 -3.815 -0.139 -7.020 1.00 0.00 C ATOM 367 NE ARG A 46 -3.923 -1.604 -7.208 1.00 0.00 N ATOM 368 CZ ARG A 46 -3.092 -2.535 -6.772 1.00 0.00 C ATOM 369 NH1 ARG A 46 -1.928 -2.273 -6.263 1.00 0.00 N ATOM 370 NH2 ARG A 46 -3.433 -3.787 -6.822 1.00 0.00 N ATOM 0 H ARG A 46 -3.684 -0.721 -2.312 1.00 0.00 H new ATOM 0 HA ARG A 46 -5.473 1.199 -3.263 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -3.353 0.177 -4.289 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.270 -1.280 -4.617 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.777 0.079 -6.133 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.726 1.457 -5.877 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.057 0.366 -7.955 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.785 0.121 -6.774 1.00 0.00 H new ATOM 0 HE ARG A 46 -4.732 -1.933 -7.735 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -1.612 -1.306 -6.183 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.329 -3.034 -5.943 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.343 -4.053 -7.198 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -2.791 -4.504 -6.485 1.00 0.00 H new ATOM 384 N GLN A 47 -6.884 -1.749 -3.144 1.00 0.00 N ATOM 385 CA GLN A 47 -8.082 -2.549 -3.469 1.00 0.00 C ATOM 386 C GLN A 47 -8.669 -3.343 -2.287 1.00 0.00 C ATOM 387 O GLN A 47 -9.880 -3.585 -2.274 1.00 0.00 O ATOM 388 CB GLN A 47 -7.758 -3.509 -4.631 1.00 0.00 C ATOM 389 CG GLN A 47 -7.623 -2.781 -5.978 1.00 0.00 C ATOM 390 CD GLN A 47 -7.260 -3.728 -7.118 1.00 0.00 C ATOM 391 OE1 GLN A 47 -6.131 -3.759 -7.591 1.00 0.00 O ATOM 392 NE2 GLN A 47 -8.179 -4.535 -7.604 1.00 0.00 N ATOM 0 H GLN A 47 -6.220 -2.243 -2.548 1.00 0.00 H new ATOM 0 HA GLN A 47 -8.852 -1.831 -3.750 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.830 -4.037 -4.413 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -8.543 -4.261 -4.706 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -8.562 -2.278 -6.212 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.859 -2.008 -5.895 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -9.124 -4.521 -7.221 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -7.946 -5.174 -8.364 1.00 0.00 H new ATOM 401 N ALA A 48 -7.871 -3.720 -1.286 1.00 0.00 N ATOM 402 CA ALA A 48 -8.350 -4.339 -0.047 1.00 0.00 C ATOM 403 C ALA A 48 -9.036 -3.306 0.871 1.00 0.00 C ATOM 404 O ALA A 48 -8.569 -2.168 0.973 1.00 0.00 O ATOM 405 CB ALA A 48 -7.153 -4.989 0.661 1.00 0.00 C ATOM 0 H ALA A 48 -6.858 -3.602 -1.313 1.00 0.00 H new ATOM 0 HA ALA A 48 -9.098 -5.095 -0.285 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -7.488 -5.456 1.587 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.713 -5.746 0.011 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.407 -4.227 0.888 1.00 0.00 H new ATOM 411 N GLY A 49 -10.110 -3.723 1.561 1.00 0.00 N ATOM 412 CA GLY A 49 -10.918 -2.939 2.521 1.00 0.00 C ATOM 413 C GLY A 49 -11.143 -1.478 2.150 1.00 0.00 C ATOM 414 O GLY A 49 -10.427 -0.621 2.707 1.00 0.00 O ATOM 415 OXT GLY A 49 -12.006 -1.204 1.290 1.00 0.00 O ATOM 0 H GLY A 49 -10.463 -4.675 1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -11.889 -3.422 2.631 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -10.431 -2.977 3.495 1.00 0.00 H new TER 419 GLY A 49 HETATM 420 ZN ZN A1050 0.309 0.327 0.006 1.00 0.00 ZN