USER MOD reduce.3.24.130724 H: found=0, std=0, add=141, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 143 hydrogens (8 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 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= -0.126 (180deg=-0.126) USER MOD Single : A 5 ASN : amide:sc= 0.986 K(o=0.99,f=-0.1) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS :FLIP no HE2:sc= 0.0503 F(o=-0.77,f=0.05) USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 -4.184 -3.858 5.330 1.00 0.00 N HETATM 2 CA PCA A 1 -3.078 -3.194 5.935 1.00 0.00 C HETATM 3 CB PCA A 1 -2.026 -3.241 4.862 1.00 0.00 C HETATM 4 CG PCA A 1 -2.382 -4.555 4.208 1.00 0.00 C HETATM 5 CD PCA A 1 -3.899 -4.631 4.330 1.00 0.00 C HETATM 6 OE PCA A 1 -4.680 -5.259 3.593 1.00 0.00 O HETATM 7 C PCA A 1 -3.456 -1.760 6.269 1.00 0.00 C HETATM 8 O PCA A 1 -2.837 -1.126 7.119 1.00 0.00 O HETATM 0 H2 PCA A 1 -3.919 -4.838 5.104 1.00 0.00 H new HETATM 0 HA PCA A 1 -2.747 -3.648 6.869 1.00 0.00 H new HETATM 0 HB2 PCA A 1 -2.095 -2.400 4.173 1.00 0.00 H new HETATM 0 HB3 PCA A 1 -1.015 -3.238 5.269 1.00 0.00 H new HETATM 0 HG2 PCA A 1 -2.064 -4.581 3.166 1.00 0.00 H new HETATM 0 HG3 PCA A 1 -1.899 -5.394 4.709 1.00 0.00 H new ATOM 15 N GLY A 2 -4.475 -1.267 5.586 1.00 0.00 N ATOM 16 CA GLY A 2 -4.953 0.080 5.803 1.00 0.00 C ATOM 17 C GLY A 2 -4.698 0.958 4.610 1.00 0.00 C ATOM 18 O GLY A 2 -5.305 2.025 4.455 1.00 0.00 O ATOM 0 H GLY A 2 -4.987 -1.786 4.873 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -6.022 0.057 6.017 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -4.462 0.504 6.679 1.00 0.00 H new ATOM 22 N CYS A 3 -3.858 0.476 3.732 1.00 0.00 N ATOM 23 CA CYS A 3 -3.404 1.245 2.588 1.00 0.00 C ATOM 24 C CYS A 3 -4.462 1.336 1.493 1.00 0.00 C ATOM 25 O CYS A 3 -4.418 2.208 0.632 1.00 0.00 O ATOM 26 CB CYS A 3 -2.105 0.660 2.061 1.00 0.00 C ATOM 27 SG CYS A 3 -0.841 0.393 3.364 1.00 0.00 S ATOM 0 H CYS A 3 -3.464 -0.463 3.784 1.00 0.00 H new ATOM 0 HA CYS A 3 -3.223 2.268 2.919 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.316 -0.290 1.571 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.697 1.327 1.301 1.00 0.00 H new ATOM 32 N CYS A 4 -5.420 0.475 1.558 1.00 0.00 N ATOM 33 CA CYS A 4 -6.508 0.458 0.581 1.00 0.00 C ATOM 34 C CYS A 4 -7.601 1.436 0.956 1.00 0.00 C ATOM 35 O CYS A 4 -8.484 1.744 0.150 1.00 0.00 O ATOM 36 CB CYS A 4 -7.094 -0.946 0.435 1.00 0.00 C ATOM 37 SG CYS A 4 -5.919 -2.145 -0.226 1.00 0.00 S ATOM 0 H CYS A 4 -5.491 -0.243 2.279 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.086 0.763 -0.377 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.444 -1.289 1.409 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.965 -0.902 -0.219 1.00 0.00 H new ATOM 42 N ASN A 5 -7.523 1.962 2.158 1.00 0.00 N ATOM 43 CA ASN A 5 -8.569 2.839 2.667 1.00 0.00 C ATOM 44 C ASN A 5 -8.105 4.292 2.542 1.00 0.00 C ATOM 45 O ASN A 5 -8.831 5.230 2.881 1.00 0.00 O ATOM 46 CB ASN A 5 -8.872 2.462 4.146 1.00 0.00 C ATOM 47 CG ASN A 5 -10.268 2.866 4.671 1.00 0.00 C ATOM 48 OD1 ASN A 5 -10.847 2.156 5.505 1.00 0.00 O ATOM 49 ND2 ASN A 5 -10.793 3.986 4.251 1.00 0.00 N ATOM 0 H ASN A 5 -6.751 1.802 2.805 1.00 0.00 H new ATOM 0 HA ASN A 5 -9.487 2.722 2.090 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -8.762 1.383 4.256 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.118 2.926 4.781 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -11.697 4.292 4.610 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -10.299 4.555 3.564 1.00 0.00 H new ATOM 56 N GLY A 6 -6.913 4.474 2.013 1.00 0.00 N ATOM 57 CA GLY A 6 -6.350 5.794 1.877 1.00 0.00 C ATOM 58 C GLY A 6 -6.080 6.120 0.431 1.00 0.00 C ATOM 59 O GLY A 6 -5.745 5.209 -0.343 1.00 0.00 O ATOM 0 H GLY A 6 -6.317 3.720 1.671 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.035 6.530 2.298 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -5.423 5.858 2.447 1.00 0.00 H new ATOM 63 N PRO A 7 -6.210 7.400 0.031 1.00 0.00 N ATOM 64 CA PRO A 7 -6.035 7.834 -1.363 1.00 0.00 C ATOM 65 C PRO A 7 -4.657 7.512 -1.951 1.00 0.00 C ATOM 66 O PRO A 7 -4.559 7.079 -3.106 1.00 0.00 O ATOM 67 CB PRO A 7 -6.249 9.350 -1.305 1.00 0.00 C ATOM 68 CG PRO A 7 -7.030 9.573 -0.059 1.00 0.00 C ATOM 69 CD PRO A 7 -6.556 8.532 0.909 1.00 0.00 C ATOM 0 HA PRO A 7 -6.731 7.308 -2.017 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -5.299 9.883 -1.278 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.790 9.707 -2.181 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.864 10.576 0.333 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -8.100 9.477 -0.245 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.696 8.876 1.483 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -7.332 8.264 1.627 1.00 0.00 H new ATOM 77 N LYS A 8 -3.612 7.709 -1.170 1.00 0.00 N ATOM 78 CA LYS A 8 -2.246 7.469 -1.619 1.00 0.00 C ATOM 79 C LYS A 8 -1.654 6.288 -0.885 1.00 0.00 C ATOM 80 O LYS A 8 -0.427 6.180 -0.736 1.00 0.00 O ATOM 81 CB LYS A 8 -1.382 8.722 -1.410 1.00 0.00 C ATOM 82 CG LYS A 8 -1.742 9.867 -2.334 1.00 0.00 C ATOM 83 CD LYS A 8 -1.489 9.480 -3.779 1.00 0.00 C ATOM 84 CE LYS A 8 -1.933 10.557 -4.739 1.00 0.00 C ATOM 85 NZ LYS A 8 -1.678 10.167 -6.135 1.00 0.00 N ATOM 0 H LYS A 8 -3.681 8.039 -0.207 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.266 7.241 -2.685 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.483 9.054 -0.377 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.335 8.460 -1.560 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.790 10.134 -2.201 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.153 10.748 -2.078 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -0.426 9.284 -3.921 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.017 8.554 -4.004 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.996 10.753 -4.602 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.407 11.485 -4.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.994 10.927 -6.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.660 10.004 -6.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.200 9.294 -6.353 1.00 0.00 H new ATOM 99 N GLY A 9 -2.530 5.386 -0.474 1.00 0.00 N ATOM 100 CA GLY A 9 -2.137 4.211 0.274 1.00 0.00 C ATOM 101 C GLY A 9 -1.136 3.344 -0.455 1.00 0.00 C ATOM 102 O GLY A 9 -0.206 2.838 0.152 1.00 0.00 O ATOM 0 H GLY A 9 -3.532 5.451 -0.651 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.711 4.522 1.228 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.024 3.619 0.499 1.00 0.00 H new ATOM 106 N CYS A 10 -1.287 3.217 -1.752 1.00 0.00 N ATOM 107 CA CYS A 10 -0.408 2.363 -2.538 1.00 0.00 C ATOM 108 C CYS A 10 0.927 3.008 -2.868 1.00 0.00 C ATOM 109 O CYS A 10 1.808 2.358 -3.443 1.00 0.00 O ATOM 110 CB CYS A 10 -1.105 1.876 -3.796 1.00 0.00 C ATOM 111 SG CYS A 10 -2.535 0.809 -3.448 1.00 0.00 S ATOM 0 H CYS A 10 -2.010 3.692 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.179 1.503 -1.908 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.434 2.736 -4.379 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.391 1.328 -4.411 1.00 0.00 H new ATOM 116 N SER A 11 1.118 4.257 -2.478 1.00 0.00 N ATOM 117 CA SER A 11 2.372 4.915 -2.719 1.00 0.00 C ATOM 118 C SER A 11 3.339 4.568 -1.575 1.00 0.00 C ATOM 119 O SER A 11 3.686 5.402 -0.732 1.00 0.00 O ATOM 120 CB SER A 11 2.182 6.437 -2.901 1.00 0.00 C ATOM 121 OG SER A 11 3.382 7.072 -3.337 1.00 0.00 O ATOM 0 H SER A 11 0.420 4.825 -1.997 1.00 0.00 H new ATOM 0 HA SER A 11 2.804 4.560 -3.654 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.390 6.620 -3.627 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.859 6.878 -1.958 1.00 0.00 H new ATOM 0 HG SER A 11 3.224 8.033 -3.443 1.00 0.00 H new ATOM 127 N SER A 12 3.687 3.302 -1.533 1.00 0.00 N ATOM 128 CA SER A 12 4.555 2.707 -0.563 1.00 0.00 C ATOM 129 C SER A 12 4.775 1.282 -0.991 1.00 0.00 C ATOM 130 O SER A 12 3.825 0.604 -1.415 1.00 0.00 O ATOM 131 CB SER A 12 3.912 2.725 0.829 1.00 0.00 C ATOM 132 OG SER A 12 4.693 2.020 1.783 1.00 0.00 O ATOM 0 H SER A 12 3.348 2.627 -2.219 1.00 0.00 H new ATOM 0 HA SER A 12 5.492 3.261 -0.505 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.784 3.757 1.156 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.918 2.282 0.775 1.00 0.00 H new ATOM 0 HG SER A 12 4.252 2.055 2.657 1.00 0.00 H new ATOM 138 N LYS A 13 5.986 0.814 -0.871 1.00 0.00 N ATOM 139 CA LYS A 13 6.302 -0.532 -1.283 1.00 0.00 C ATOM 140 C LYS A 13 5.695 -1.525 -0.308 1.00 0.00 C ATOM 141 O LYS A 13 5.225 -2.575 -0.709 1.00 0.00 O ATOM 142 CB LYS A 13 7.808 -0.752 -1.421 1.00 0.00 C ATOM 143 CG LYS A 13 8.151 -2.103 -2.023 1.00 0.00 C ATOM 144 CD LYS A 13 9.637 -2.298 -2.186 1.00 0.00 C ATOM 145 CE LYS A 13 9.925 -3.605 -2.903 1.00 0.00 C ATOM 146 NZ LYS A 13 11.369 -3.814 -3.101 1.00 0.00 N ATOM 0 H LYS A 13 6.772 1.341 -0.492 1.00 0.00 H new ATOM 0 HA LYS A 13 5.870 -0.691 -2.271 1.00 0.00 H new ATOM 0 HB2 LYS A 13 8.230 0.036 -2.044 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.275 -0.667 -0.440 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.751 -2.893 -1.388 1.00 0.00 H new ATOM 0 HG3 LYS A 13 7.666 -2.199 -2.994 1.00 0.00 H new ATOM 0 HD2 LYS A 13 10.059 -1.466 -2.750 1.00 0.00 H new ATOM 0 HD3 LYS A 13 10.119 -2.298 -1.209 1.00 0.00 H new ATOM 0 HE2 LYS A 13 9.514 -4.434 -2.327 1.00 0.00 H new ATOM 0 HE3 LYS A 13 9.422 -3.608 -3.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 11.525 -4.717 -3.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 11.757 -3.036 -3.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.846 -3.837 -2.177 1.00 0.00 H new ATOM 160 N TRP A 14 5.663 -1.151 0.965 1.00 0.00 N ATOM 161 CA TRP A 14 5.072 -1.982 2.013 1.00 0.00 C ATOM 162 C TRP A 14 3.591 -2.207 1.702 1.00 0.00 C ATOM 163 O TRP A 14 3.071 -3.329 1.781 1.00 0.00 O ATOM 164 CB TRP A 14 5.234 -1.284 3.368 1.00 0.00 C ATOM 165 CG TRP A 14 4.761 -2.068 4.553 1.00 0.00 C ATOM 166 CD1 TRP A 14 5.462 -3.015 5.232 1.00 0.00 C ATOM 167 CD2 TRP A 14 3.491 -1.964 5.209 1.00 0.00 C ATOM 168 NE1 TRP A 14 4.718 -3.492 6.273 1.00 0.00 N ATOM 169 CE2 TRP A 14 3.502 -2.873 6.277 1.00 0.00 C ATOM 170 CE3 TRP A 14 2.349 -1.195 4.995 1.00 0.00 C ATOM 171 CZ2 TRP A 14 2.418 -3.034 7.129 1.00 0.00 C ATOM 172 CZ3 TRP A 14 1.270 -1.354 5.841 1.00 0.00 C ATOM 173 CH2 TRP A 14 1.313 -2.266 6.895 1.00 0.00 C ATOM 0 H TRP A 14 6.044 -0.267 1.302 1.00 0.00 H new ATOM 0 HA TRP A 14 5.577 -2.947 2.053 1.00 0.00 H new ATOM 0 HB2 TRP A 14 6.287 -1.043 3.510 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.692 -0.339 3.338 1.00 0.00 H new ATOM 0 HD1 TRP A 14 6.461 -3.342 4.984 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.023 -4.199 6.942 1.00 0.00 H new ATOM 0 HE3 TRP A 14 2.309 -0.486 4.181 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.447 -3.740 7.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.379 -0.763 5.684 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.453 -2.367 7.541 1.00 0.00 H new ATOM 184 N CYS A 15 2.932 -1.147 1.305 1.00 0.00 N ATOM 185 CA CYS A 15 1.542 -1.226 0.950 1.00 0.00 C ATOM 186 C CYS A 15 1.341 -1.958 -0.368 1.00 0.00 C ATOM 187 O CYS A 15 0.420 -2.733 -0.493 1.00 0.00 O ATOM 188 CB CYS A 15 0.913 0.149 0.910 1.00 0.00 C ATOM 189 SG CYS A 15 0.899 1.009 2.517 1.00 0.00 S ATOM 0 H CYS A 15 3.340 -0.216 1.220 1.00 0.00 H new ATOM 0 HA CYS A 15 1.039 -1.805 1.725 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.451 0.762 0.187 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.112 0.057 0.550 1.00 0.00 H new ATOM 194 N ARG A 16 2.237 -1.752 -1.329 1.00 0.00 N ATOM 195 CA ARG A 16 2.139 -2.423 -2.628 1.00 0.00 C ATOM 196 C ARG A 16 2.312 -3.935 -2.416 1.00 0.00 C ATOM 197 O ARG A 16 1.647 -4.748 -3.047 1.00 0.00 O ATOM 198 CB ARG A 16 3.213 -1.855 -3.601 1.00 0.00 C ATOM 199 CG ARG A 16 2.953 -2.064 -5.112 1.00 0.00 C ATOM 200 CD ARG A 16 3.021 -3.520 -5.559 1.00 0.00 C ATOM 201 NE ARG A 16 2.663 -3.670 -6.976 1.00 0.00 N ATOM 202 CZ ARG A 16 2.572 -4.838 -7.638 1.00 0.00 C ATOM 203 NH1 ARG A 16 2.866 -5.991 -7.037 1.00 0.00 N ATOM 204 NH2 ARG A 16 2.199 -4.839 -8.905 1.00 0.00 N ATOM 0 H ARG A 16 3.038 -1.128 -1.236 1.00 0.00 H new ATOM 0 HA ARG A 16 1.162 -2.242 -3.077 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.310 -0.785 -3.416 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.172 -2.309 -3.354 1.00 0.00 H new ATOM 0 HG2 ARG A 16 1.969 -1.665 -5.359 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.683 -1.486 -5.679 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.028 -3.904 -5.395 1.00 0.00 H new ATOM 0 HD3 ARG A 16 2.347 -4.120 -4.948 1.00 0.00 H new ATOM 0 HE ARG A 16 2.467 -2.818 -7.502 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.165 -5.996 -6.062 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.792 -6.868 -7.552 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.983 -3.959 -9.374 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.127 -5.720 -9.415 1.00 0.00 H new ATOM 218 N ASP A 17 3.181 -4.280 -1.495 1.00 0.00 N ATOM 219 CA ASP A 17 3.468 -5.665 -1.155 1.00 0.00 C ATOM 220 C ASP A 17 2.279 -6.341 -0.461 1.00 0.00 C ATOM 221 O ASP A 17 1.913 -7.482 -0.787 1.00 0.00 O ATOM 222 CB ASP A 17 4.688 -5.715 -0.230 1.00 0.00 C ATOM 223 CG ASP A 17 5.170 -7.105 0.057 1.00 0.00 C ATOM 224 OD1 ASP A 17 5.859 -7.698 -0.800 1.00 0.00 O ATOM 225 OD2 ASP A 17 4.940 -7.604 1.150 1.00 0.00 O ATOM 0 H ASP A 17 3.718 -3.604 -0.951 1.00 0.00 H new ATOM 0 HA ASP A 17 3.666 -6.204 -2.081 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.499 -5.145 -0.682 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.440 -5.224 0.711 1.00 0.00 H new ATOM 230 N HIS A 18 1.646 -5.625 0.456 1.00 0.00 N ATOM 231 CA HIS A 18 0.603 -6.230 1.295 1.00 0.00 C ATOM 232 C HIS A 18 -0.821 -5.979 0.838 1.00 0.00 C ATOM 233 O HIS A 18 -1.635 -6.903 0.831 1.00 0.00 O ATOM 234 CB HIS A 18 0.737 -5.811 2.758 1.00 0.00 C ATOM 235 CG HIS A 18 2.014 -6.219 3.393 1.00 0.00 C ATOM 236 ND1 HIS A 18 2.828 -5.557 4.229 1.00 0.00 N flip ATOM 237 CD2 HIS A 18 2.607 -7.427 3.171 1.00 0.00 C flip ATOM 238 CE1 HIS A 18 3.881 -6.369 4.496 1.00 0.00 C flip ATOM 239 NE2 HIS A 18 3.721 -7.485 3.838 1.00 0.00 N flip ATOM 0 H HIS A 18 1.827 -4.639 0.643 1.00 0.00 H new ATOM 0 HA HIS A 18 0.781 -7.300 1.188 1.00 0.00 H new ATOM 0 HB2 HIS A 18 0.641 -4.727 2.824 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -0.090 -6.239 3.324 1.00 0.00 H new ATOM 0 HD1 HIS A 18 2.682 -4.617 4.596 1.00 0.00 H new ATOM 0 HD2 HIS A 18 2.213 -8.211 2.541 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.712 -6.132 5.144 1.00 0.00 H new ATOM 248 N ALA A 19 -1.121 -4.763 0.462 1.00 0.00 N ATOM 249 CA ALA A 19 -2.485 -4.374 0.151 1.00 0.00 C ATOM 250 C ALA A 19 -2.919 -4.901 -1.205 1.00 0.00 C ATOM 251 O ALA A 19 -2.221 -4.736 -2.212 1.00 0.00 O ATOM 252 CB ALA A 19 -2.642 -2.868 0.244 1.00 0.00 C ATOM 0 H ALA A 19 -0.436 -4.014 0.361 1.00 0.00 H new ATOM 0 HA ALA A 19 -3.144 -4.827 0.892 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.670 -2.594 0.008 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.402 -2.539 1.255 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -1.967 -2.387 -0.464 1.00 0.00 H new ATOM 258 N ARG A 20 -4.088 -5.496 -1.229 1.00 0.00 N ATOM 259 CA ARG A 20 -4.619 -6.177 -2.410 1.00 0.00 C ATOM 260 C ARG A 20 -5.089 -5.196 -3.479 1.00 0.00 C ATOM 261 O ARG A 20 -5.364 -5.579 -4.620 1.00 0.00 O ATOM 262 CB ARG A 20 -5.778 -7.090 -2.015 1.00 0.00 C ATOM 263 CG ARG A 20 -5.442 -8.139 -0.965 1.00 0.00 C ATOM 264 CD ARG A 20 -4.312 -9.038 -1.420 1.00 0.00 C ATOM 265 NE ARG A 20 -4.079 -10.148 -0.494 1.00 0.00 N ATOM 266 CZ ARG A 20 -3.194 -11.125 -0.695 1.00 0.00 C ATOM 267 NH1 ARG A 20 -2.208 -10.946 -1.562 1.00 0.00 N ATOM 268 NH2 ARG A 20 -3.239 -12.233 0.038 1.00 0.00 N ATOM 0 H ARG A 20 -4.713 -5.527 -0.424 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.806 -6.767 -2.832 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -6.596 -6.473 -1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.143 -7.596 -2.909 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -5.164 -7.646 -0.033 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -6.326 -8.742 -0.755 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.542 -9.435 -2.409 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.399 -8.450 -1.516 1.00 0.00 H new ATOM 0 HE ARG A 20 -4.631 -10.176 0.363 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.130 -10.065 -2.071 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -1.527 -11.689 -1.721 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -3.953 -12.339 0.759 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -2.559 -12.977 -0.120 1.00 0.00 H new ATOM 282 N CYS A 21 -5.188 -3.952 -3.110 1.00 0.00 N ATOM 283 CA CYS A 21 -5.622 -2.903 -4.012 1.00 0.00 C ATOM 284 C CYS A 21 -4.431 -2.308 -4.754 1.00 0.00 C ATOM 285 O CYS A 21 -4.593 -1.554 -5.724 1.00 0.00 O ATOM 286 CB CYS A 21 -6.298 -1.818 -3.203 1.00 0.00 C ATOM 287 SG CYS A 21 -5.235 -1.190 -1.866 1.00 0.00 S ATOM 0 H CYS A 21 -4.970 -3.625 -2.169 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.314 -3.322 -4.743 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.574 -0.995 -3.862 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -7.222 -2.208 -2.777 1.00 0.00 H new ATOM 292 N CYS A 22 -3.245 -2.660 -4.325 1.00 0.00 N ATOM 293 CA CYS A 22 -2.036 -2.098 -4.884 1.00 0.00 C ATOM 294 C CYS A 22 -1.431 -3.032 -5.918 1.00 0.00 C ATOM 295 O CYS A 22 -0.660 -3.928 -5.587 1.00 0.00 O ATOM 296 CB CYS A 22 -1.044 -1.817 -3.763 1.00 0.00 C ATOM 297 SG CYS A 22 -1.707 -0.745 -2.440 1.00 0.00 S ATOM 0 H CYS A 22 -3.088 -3.341 -3.582 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.280 -1.163 -5.389 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.727 -2.764 -3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.156 -1.348 -4.186 1.00 0.00 H new HETATM 304 N NH2 A 23 -1.796 -2.849 -7.158 1.00 0.00 N TER 305 NH2 A 23