USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 hydrogens (7 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 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.434 USER MOD Single : A 18 HIS : no HD1:sc= -7.86! C(o=-7.9!,f=-11!) USER MOD Single : A 19 SER OG : rot -66:sc= -1.27! USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 22.204 35.292 26.843 1.00 0.00 N HETATM 2 CA PCA A 1 23.046 34.167 26.262 1.00 0.00 C HETATM 3 CB PCA A 1 23.568 34.712 24.924 1.00 0.00 C HETATM 4 CG PCA A 1 22.933 36.070 24.737 1.00 0.00 C HETATM 5 CD PCA A 1 22.084 36.259 25.970 1.00 0.00 C HETATM 6 OE PCA A 1 21.210 37.107 26.002 1.00 0.00 O HETATM 7 C PCA A 1 24.213 33.839 27.202 1.00 0.00 C HETATM 8 O PCA A 1 24.840 34.724 27.752 1.00 0.00 O HETATM 0 H2 PCA A 1 21.417 35.505 26.198 1.00 0.00 H new HETATM 0 HA PCA A 1 22.475 33.247 26.133 1.00 0.00 H new HETATM 0 HB2 PCA A 1 24.655 34.790 24.935 1.00 0.00 H new HETATM 0 HB3 PCA A 1 23.304 34.044 24.104 1.00 0.00 H new HETATM 0 HG2 PCA A 1 23.687 36.853 24.649 1.00 0.00 H new HETATM 0 HG3 PCA A 1 22.330 36.105 23.830 1.00 0.00 H new ATOM 16 N ARG A 2 24.505 32.579 27.396 1.00 0.00 N ATOM 17 CA ARG A 2 25.633 32.203 28.306 1.00 0.00 C ATOM 18 C ARG A 2 26.509 31.097 27.688 1.00 0.00 C ATOM 19 O ARG A 2 27.720 31.165 27.739 1.00 0.00 O ATOM 20 CB ARG A 2 24.984 31.717 29.618 1.00 0.00 C ATOM 21 CG ARG A 2 23.689 30.942 29.341 1.00 0.00 C ATOM 22 CD ARG A 2 23.421 29.953 30.483 1.00 0.00 C ATOM 23 NE ARG A 2 22.686 30.740 31.520 1.00 0.00 N ATOM 24 CZ ARG A 2 23.175 30.858 32.726 1.00 0.00 C ATOM 25 NH1 ARG A 2 24.057 31.785 32.978 1.00 0.00 N ATOM 26 NH2 ARG A 2 22.778 30.050 33.672 1.00 0.00 N ATOM 0 H ARG A 2 24.014 31.795 26.966 1.00 0.00 H new ATOM 0 HA ARG A 2 26.292 33.054 28.478 1.00 0.00 H new ATOM 0 HB2 ARG A 2 25.684 31.080 30.159 1.00 0.00 H new ATOM 0 HB3 ARG A 2 24.770 32.572 30.259 1.00 0.00 H new ATOM 0 HG2 ARG A 2 22.853 31.635 29.244 1.00 0.00 H new ATOM 0 HG3 ARG A 2 23.770 30.406 28.395 1.00 0.00 H new ATOM 0 HD2 ARG A 2 22.828 29.105 30.139 1.00 0.00 H new ATOM 0 HD3 ARG A 2 24.352 29.550 30.881 1.00 0.00 H new ATOM 0 HE ARG A 2 21.799 31.187 31.285 1.00 0.00 H new ATOM 0 HH11 ARG A 2 24.362 32.414 32.235 1.00 0.00 H new ATOM 0 HH12 ARG A 2 24.442 31.881 33.918 1.00 0.00 H new ATOM 0 HH21 ARG A 2 22.087 29.328 33.469 1.00 0.00 H new ATOM 0 HH22 ARG A 2 23.159 30.141 34.614 1.00 0.00 H new ATOM 40 N CYS A 3 25.922 30.075 27.107 1.00 0.00 N ATOM 41 CA CYS A 3 26.753 28.978 26.509 1.00 0.00 C ATOM 42 C CYS A 3 27.369 29.408 25.167 1.00 0.00 C ATOM 43 O CYS A 3 27.260 28.707 24.181 1.00 0.00 O ATOM 44 CB CYS A 3 25.801 27.800 26.288 1.00 0.00 C ATOM 45 SG CYS A 3 24.821 27.494 27.779 1.00 0.00 S ATOM 0 H CYS A 3 24.913 29.953 27.021 1.00 0.00 H new ATOM 0 HA CYS A 3 27.581 28.721 27.170 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.140 28.011 25.447 1.00 0.00 H new ATOM 0 HB3 CYS A 3 26.370 26.907 26.030 1.00 0.00 H new ATOM 50 N CYS A 4 28.020 30.539 25.118 1.00 0.00 N ATOM 51 CA CYS A 4 28.649 30.982 23.834 1.00 0.00 C ATOM 52 C CYS A 4 29.891 31.845 24.111 1.00 0.00 C ATOM 53 O CYS A 4 30.317 32.617 23.278 1.00 0.00 O ATOM 54 CB CYS A 4 27.572 31.792 23.110 1.00 0.00 C ATOM 55 SG CYS A 4 26.578 30.686 22.075 1.00 0.00 S ATOM 0 H CYS A 4 28.145 31.175 25.906 1.00 0.00 H new ATOM 0 HA CYS A 4 28.986 30.137 23.234 1.00 0.00 H new ATOM 0 HB2 CYS A 4 26.935 32.300 23.834 1.00 0.00 H new ATOM 0 HB3 CYS A 4 28.034 32.565 22.496 1.00 0.00 H new ATOM 60 N ASN A 5 30.477 31.711 25.273 1.00 0.00 N ATOM 61 CA ASN A 5 31.693 32.515 25.605 1.00 0.00 C ATOM 62 C ASN A 5 32.845 31.577 25.979 1.00 0.00 C ATOM 63 O ASN A 5 33.646 31.863 26.845 1.00 0.00 O ATOM 64 CB ASN A 5 31.286 33.372 26.803 1.00 0.00 C ATOM 65 CG ASN A 5 31.559 34.846 26.496 1.00 0.00 C ATOM 66 OD1 ASN A 5 32.406 35.461 27.110 1.00 0.00 O ATOM 67 ND2 ASN A 5 30.876 35.446 25.566 1.00 0.00 N ATOM 0 H ASN A 5 30.165 31.077 26.009 1.00 0.00 H new ATOM 0 HA ASN A 5 32.033 33.126 24.769 1.00 0.00 H new ATOM 0 HB2 ASN A 5 30.229 33.226 27.025 1.00 0.00 H new ATOM 0 HB3 ASN A 5 31.843 33.065 27.688 1.00 0.00 H new ATOM 0 HD21 ASN A 5 31.054 36.428 25.356 1.00 0.00 H new ATOM 0 HD22 ASN A 5 30.163 34.934 25.046 1.00 0.00 H new ATOM 74 N GLY A 6 32.919 30.450 25.325 1.00 0.00 N ATOM 75 CA GLY A 6 34.006 29.474 25.626 1.00 0.00 C ATOM 76 C GLY A 6 34.490 28.831 24.325 1.00 0.00 C ATOM 77 O GLY A 6 34.819 29.513 23.376 1.00 0.00 O ATOM 0 H GLY A 6 32.271 30.162 24.592 1.00 0.00 H new ATOM 0 HA2 GLY A 6 34.834 29.978 26.125 1.00 0.00 H new ATOM 0 HA3 GLY A 6 33.642 28.707 26.309 1.00 0.00 H new ATOM 81 N ARG A 7 34.531 27.525 24.272 1.00 0.00 N ATOM 82 CA ARG A 7 34.997 26.840 23.025 1.00 0.00 C ATOM 83 C ARG A 7 33.803 26.222 22.277 1.00 0.00 C ATOM 84 O ARG A 7 33.547 26.548 21.134 1.00 0.00 O ATOM 85 CB ARG A 7 35.971 25.756 23.503 1.00 0.00 C ATOM 86 CG ARG A 7 37.102 26.403 24.318 1.00 0.00 C ATOM 87 CD ARG A 7 38.339 25.497 24.303 1.00 0.00 C ATOM 88 NE ARG A 7 38.195 24.622 25.503 1.00 0.00 N ATOM 89 CZ ARG A 7 39.120 24.620 26.425 1.00 0.00 C ATOM 90 NH1 ARG A 7 40.201 23.910 26.253 1.00 0.00 N ATOM 91 NH2 ARG A 7 38.964 25.337 27.506 1.00 0.00 N ATOM 0 H ARG A 7 34.263 26.903 25.035 1.00 0.00 H new ATOM 0 HA ARG A 7 35.475 27.529 22.329 1.00 0.00 H new ATOM 0 HB2 ARG A 7 35.444 25.022 24.112 1.00 0.00 H new ATOM 0 HB3 ARG A 7 36.385 25.222 22.648 1.00 0.00 H new ATOM 0 HG2 ARG A 7 37.350 27.379 23.901 1.00 0.00 H new ATOM 0 HG3 ARG A 7 36.774 26.569 25.344 1.00 0.00 H new ATOM 0 HD2 ARG A 7 38.384 24.907 23.388 1.00 0.00 H new ATOM 0 HD3 ARG A 7 39.257 26.083 24.350 1.00 0.00 H new ATOM 0 HE ARG A 7 37.374 24.025 25.603 1.00 0.00 H new ATOM 0 HH11 ARG A 7 40.320 23.360 25.402 1.00 0.00 H new ATOM 0 HH12 ARG A 7 40.927 23.904 26.970 1.00 0.00 H new ATOM 0 HH21 ARG A 7 38.121 25.897 27.629 1.00 0.00 H new ATOM 0 HH22 ARG A 7 39.686 25.336 28.227 1.00 0.00 H new ATOM 105 N ARG A 8 33.073 25.337 22.909 1.00 0.00 N ATOM 106 CA ARG A 8 31.900 24.706 22.223 1.00 0.00 C ATOM 107 C ARG A 8 30.617 25.486 22.551 1.00 0.00 C ATOM 108 O ARG A 8 29.929 25.954 21.666 1.00 0.00 O ATOM 109 CB ARG A 8 31.829 23.271 22.765 1.00 0.00 C ATOM 110 CG ARG A 8 32.951 22.426 22.146 1.00 0.00 C ATOM 111 CD ARG A 8 32.688 20.936 22.413 1.00 0.00 C ATOM 112 NE ARG A 8 32.630 20.296 21.065 1.00 0.00 N ATOM 113 CZ ARG A 8 33.043 19.064 20.911 1.00 0.00 C ATOM 114 NH1 ARG A 8 32.209 18.077 21.080 1.00 0.00 N ATOM 115 NH2 ARG A 8 34.286 18.830 20.590 1.00 0.00 N ATOM 0 H ARG A 8 33.236 25.024 23.866 1.00 0.00 H new ATOM 0 HA ARG A 8 32.004 24.712 21.138 1.00 0.00 H new ATOM 0 HB2 ARG A 8 31.923 23.277 23.851 1.00 0.00 H new ATOM 0 HB3 ARG A 8 30.859 22.832 22.531 1.00 0.00 H new ATOM 0 HG2 ARG A 8 33.006 22.608 21.073 1.00 0.00 H new ATOM 0 HG3 ARG A 8 33.913 22.716 22.569 1.00 0.00 H new ATOM 0 HD2 ARG A 8 33.481 20.500 23.021 1.00 0.00 H new ATOM 0 HD3 ARG A 8 31.754 20.793 22.956 1.00 0.00 H new ATOM 0 HE ARG A 8 32.269 20.818 20.266 1.00 0.00 H new ATOM 0 HH11 ARG A 8 31.239 18.266 21.331 1.00 0.00 H new ATOM 0 HH12 ARG A 8 32.526 17.115 20.961 1.00 0.00 H new ATOM 0 HH21 ARG A 8 34.934 19.607 20.460 1.00 0.00 H new ATOM 0 HH22 ARG A 8 34.610 17.870 20.470 1.00 0.00 H new ATOM 129 N GLY A 9 30.291 25.628 23.809 1.00 0.00 N ATOM 130 CA GLY A 9 29.055 26.379 24.190 1.00 0.00 C ATOM 131 C GLY A 9 27.901 25.402 24.455 1.00 0.00 C ATOM 132 O GLY A 9 26.743 25.738 24.281 1.00 0.00 O ATOM 0 H GLY A 9 30.828 25.256 24.592 1.00 0.00 H new ATOM 0 HA2 GLY A 9 29.245 26.979 25.080 1.00 0.00 H new ATOM 0 HA3 GLY A 9 28.780 27.070 23.393 1.00 0.00 H new ATOM 136 N CYS A 10 28.200 24.204 24.890 1.00 0.00 N ATOM 137 CA CYS A 10 27.129 23.210 25.184 1.00 0.00 C ATOM 138 C CYS A 10 27.357 22.657 26.592 1.00 0.00 C ATOM 139 O CYS A 10 27.971 21.626 26.779 1.00 0.00 O ATOM 140 CB CYS A 10 27.296 22.114 24.126 1.00 0.00 C ATOM 141 SG CYS A 10 27.349 22.862 22.475 1.00 0.00 S ATOM 0 H CYS A 10 29.150 23.871 25.055 1.00 0.00 H new ATOM 0 HA CYS A 10 26.124 23.632 25.150 1.00 0.00 H new ATOM 0 HB2 CYS A 10 28.212 21.553 24.311 1.00 0.00 H new ATOM 0 HB3 CYS A 10 26.470 21.406 24.189 1.00 0.00 H new ATOM 146 N SER A 11 26.892 23.365 27.579 1.00 0.00 N ATOM 147 CA SER A 11 27.091 22.925 28.991 1.00 0.00 C ATOM 148 C SER A 11 25.966 21.984 29.432 1.00 0.00 C ATOM 149 O SER A 11 26.167 21.120 30.265 1.00 0.00 O ATOM 150 CB SER A 11 27.062 24.221 29.800 1.00 0.00 C ATOM 151 OG SER A 11 28.118 25.070 29.353 1.00 0.00 O ATOM 0 H SER A 11 26.377 24.239 27.470 1.00 0.00 H new ATOM 0 HA SER A 11 28.020 22.371 29.126 1.00 0.00 H new ATOM 0 HB2 SER A 11 26.100 24.720 29.678 1.00 0.00 H new ATOM 0 HB3 SER A 11 27.177 24.005 30.862 1.00 0.00 H new ATOM 0 HG SER A 11 28.106 25.905 29.866 1.00 0.00 H new ATOM 157 N SER A 12 24.786 22.128 28.883 1.00 0.00 N ATOM 158 CA SER A 12 23.664 21.217 29.276 1.00 0.00 C ATOM 159 C SER A 12 22.692 21.042 28.099 1.00 0.00 C ATOM 160 O SER A 12 23.094 21.055 26.952 1.00 0.00 O ATOM 161 CB SER A 12 22.978 21.954 30.432 1.00 0.00 C ATOM 162 OG SER A 12 21.918 21.152 30.954 1.00 0.00 O ATOM 0 H SER A 12 24.550 22.832 28.184 1.00 0.00 H new ATOM 0 HA SER A 12 24.003 20.220 29.557 1.00 0.00 H new ATOM 0 HB2 SER A 12 23.702 22.172 31.217 1.00 0.00 H new ATOM 0 HB3 SER A 12 22.586 22.910 30.085 1.00 0.00 H new ATOM 0 HG SER A 12 21.483 21.626 31.694 1.00 0.00 H new ATOM 168 N ARG A 13 21.415 20.936 28.371 1.00 0.00 N ATOM 169 CA ARG A 13 20.417 20.814 27.266 1.00 0.00 C ATOM 170 C ARG A 13 19.823 22.196 26.961 1.00 0.00 C ATOM 171 O ARG A 13 19.110 22.376 25.998 1.00 0.00 O ATOM 172 CB ARG A 13 19.340 19.857 27.786 1.00 0.00 C ATOM 173 CG ARG A 13 19.766 18.408 27.531 1.00 0.00 C ATOM 174 CD ARG A 13 20.131 18.231 26.054 1.00 0.00 C ATOM 175 NE ARG A 13 19.893 16.785 25.761 1.00 0.00 N ATOM 176 CZ ARG A 13 20.884 15.934 25.840 1.00 0.00 C ATOM 177 NH1 ARG A 13 21.350 15.577 27.006 1.00 0.00 N ATOM 178 NH2 ARG A 13 21.389 15.426 24.748 1.00 0.00 N ATOM 0 H ARG A 13 21.021 20.929 29.312 1.00 0.00 H new ATOM 0 HA ARG A 13 20.860 20.439 26.343 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.183 20.017 28.853 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.391 20.059 27.290 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.619 18.153 28.160 1.00 0.00 H new ATOM 0 HG3 ARG A 13 18.958 17.728 27.800 1.00 0.00 H new ATOM 0 HD2 ARG A 13 19.516 18.868 25.418 1.00 0.00 H new ATOM 0 HD3 ARG A 13 21.170 18.504 25.870 1.00 0.00 H new ATOM 0 HE ARG A 13 18.961 16.462 25.500 1.00 0.00 H new ATOM 0 HH11 ARG A 13 20.942 15.961 27.858 1.00 0.00 H new ATOM 0 HH12 ARG A 13 22.122 14.914 27.065 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.011 15.693 23.839 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.162 14.762 24.804 1.00 0.00 H new ATOM 192 N TRP A 14 20.129 23.170 27.778 1.00 0.00 N ATOM 193 CA TRP A 14 19.612 24.546 27.553 1.00 0.00 C ATOM 194 C TRP A 14 20.473 25.271 26.531 1.00 0.00 C ATOM 195 O TRP A 14 20.055 26.219 25.937 1.00 0.00 O ATOM 196 CB TRP A 14 19.727 25.240 28.907 1.00 0.00 C ATOM 197 CG TRP A 14 19.310 26.663 28.772 1.00 0.00 C ATOM 198 CD1 TRP A 14 18.098 27.136 29.092 1.00 0.00 C ATOM 199 CD2 TRP A 14 20.079 27.796 28.278 1.00 0.00 C ATOM 200 NE1 TRP A 14 18.067 28.496 28.849 1.00 0.00 N ATOM 201 CE2 TRP A 14 19.269 28.948 28.337 1.00 0.00 C ATOM 202 CE3 TRP A 14 21.389 27.929 27.789 1.00 0.00 C ATOM 203 CZ2 TRP A 14 19.746 30.195 27.928 1.00 0.00 C ATOM 204 CZ3 TRP A 14 21.871 29.170 27.376 1.00 0.00 C ATOM 205 CH2 TRP A 14 21.054 30.308 27.443 1.00 0.00 C ATOM 0 H TRP A 14 20.723 23.066 28.601 1.00 0.00 H new ATOM 0 HA TRP A 14 18.590 24.539 27.174 1.00 0.00 H new ATOM 0 HB2 TRP A 14 19.100 24.734 29.641 1.00 0.00 H new ATOM 0 HB3 TRP A 14 20.753 25.183 29.271 1.00 0.00 H new ATOM 0 HD1 TRP A 14 17.278 26.549 29.478 1.00 0.00 H new ATOM 0 HE1 TRP A 14 17.258 29.092 29.025 1.00 0.00 H new ATOM 0 HE3 TRP A 14 22.029 27.061 27.732 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 19.110 31.066 27.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 22.880 29.256 27.002 1.00 0.00 H new ATOM 0 HH2 TRP A 14 21.432 31.267 27.122 1.00 0.00 H new ATOM 216 N CYS A 15 21.682 24.870 26.323 1.00 0.00 N ATOM 217 CA CYS A 15 22.504 25.627 25.338 1.00 0.00 C ATOM 218 C CYS A 15 22.249 25.112 23.914 1.00 0.00 C ATOM 219 O CYS A 15 23.155 24.690 23.224 1.00 0.00 O ATOM 220 CB CYS A 15 23.966 25.395 25.745 1.00 0.00 C ATOM 221 SG CYS A 15 24.150 25.598 27.542 1.00 0.00 S ATOM 0 H CYS A 15 22.135 24.075 26.773 1.00 0.00 H new ATOM 0 HA CYS A 15 22.254 26.688 25.339 1.00 0.00 H new ATOM 0 HB2 CYS A 15 24.280 24.394 25.450 1.00 0.00 H new ATOM 0 HB3 CYS A 15 24.614 26.099 25.223 1.00 0.00 H new ATOM 226 N ARG A 16 21.012 25.165 23.473 1.00 0.00 N ATOM 227 CA ARG A 16 20.665 24.708 22.088 1.00 0.00 C ATOM 228 C ARG A 16 19.744 25.745 21.424 1.00 0.00 C ATOM 229 O ARG A 16 20.073 26.306 20.400 1.00 0.00 O ATOM 230 CB ARG A 16 19.924 23.364 22.240 1.00 0.00 C ATOM 231 CG ARG A 16 20.506 22.530 23.389 1.00 0.00 C ATOM 232 CD ARG A 16 19.762 21.189 23.452 1.00 0.00 C ATOM 233 NE ARG A 16 20.698 20.180 22.851 1.00 0.00 N ATOM 234 CZ ARG A 16 20.905 20.167 21.554 1.00 0.00 C ATOM 235 NH1 ARG A 16 20.006 19.644 20.759 1.00 0.00 N ATOM 236 NH2 ARG A 16 22.005 20.673 21.060 1.00 0.00 N ATOM 0 H ARG A 16 20.222 25.509 24.019 1.00 0.00 H new ATOM 0 HA ARG A 16 21.555 24.595 21.468 1.00 0.00 H new ATOM 0 HB2 ARG A 16 18.866 23.549 22.423 1.00 0.00 H new ATOM 0 HB3 ARG A 16 19.993 22.801 21.309 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.572 22.363 23.232 1.00 0.00 H new ATOM 0 HG3 ARG A 16 20.402 23.064 24.333 1.00 0.00 H new ATOM 0 HD2 ARG A 16 19.511 20.928 24.480 1.00 0.00 H new ATOM 0 HD3 ARG A 16 18.825 21.234 22.897 1.00 0.00 H new ATOM 0 HE ARG A 16 21.173 19.505 23.450 1.00 0.00 H new ATOM 0 HH11 ARG A 16 19.150 19.249 21.148 1.00 0.00 H new ATOM 0 HH12 ARG A 16 20.162 19.631 19.751 1.00 0.00 H new ATOM 0 HH21 ARG A 16 22.704 21.079 21.682 1.00 0.00 H new ATOM 0 HH22 ARG A 16 22.164 20.662 20.053 1.00 0.00 H new ATOM 250 N ASP A 17 18.596 26.003 22.011 1.00 0.00 N ATOM 251 CA ASP A 17 17.635 27.005 21.426 1.00 0.00 C ATOM 252 C ASP A 17 17.908 28.429 21.944 1.00 0.00 C ATOM 253 O ASP A 17 17.038 29.280 21.897 1.00 0.00 O ATOM 254 CB ASP A 17 16.251 26.555 21.904 1.00 0.00 C ATOM 255 CG ASP A 17 15.521 25.834 20.777 1.00 0.00 C ATOM 256 OD1 ASP A 17 15.716 24.641 20.641 1.00 0.00 O ATOM 257 OD2 ASP A 17 14.773 26.491 20.075 1.00 0.00 O ATOM 0 H ASP A 17 18.280 25.562 22.874 1.00 0.00 H new ATOM 0 HA ASP A 17 17.727 27.041 20.341 1.00 0.00 H new ATOM 0 HB2 ASP A 17 16.351 25.894 22.765 1.00 0.00 H new ATOM 0 HB3 ASP A 17 15.671 27.418 22.231 1.00 0.00 H new ATOM 262 N HIS A 18 19.089 28.696 22.440 1.00 0.00 N ATOM 263 CA HIS A 18 19.394 30.065 22.960 1.00 0.00 C ATOM 264 C HIS A 18 20.823 30.451 22.581 1.00 0.00 C ATOM 265 O HIS A 18 21.064 31.499 22.018 1.00 0.00 O ATOM 266 CB HIS A 18 19.266 30.020 24.502 1.00 0.00 C ATOM 267 CG HIS A 18 18.346 28.918 24.977 1.00 0.00 C ATOM 268 ND1 HIS A 18 18.568 27.594 24.677 1.00 0.00 N ATOM 269 CD2 HIS A 18 17.234 28.926 25.776 1.00 0.00 C ATOM 270 CE1 HIS A 18 17.622 26.868 25.282 1.00 0.00 C ATOM 271 NE2 HIS A 18 16.775 27.630 25.963 1.00 0.00 N ATOM 0 H HIS A 18 19.855 28.026 22.508 1.00 0.00 H new ATOM 0 HA HIS A 18 18.707 30.797 22.536 1.00 0.00 H new ATOM 0 HB2 HIS A 18 20.254 29.878 24.941 1.00 0.00 H new ATOM 0 HB3 HIS A 18 18.893 30.979 24.860 1.00 0.00 H new ATOM 0 HD2 HIS A 18 16.781 29.811 26.198 1.00 0.00 H new ATOM 0 HE1 HIS A 18 17.555 25.792 25.224 1.00 0.00 H new ATOM 0 HE2 HIS A 18 15.965 27.329 26.505 1.00 0.00 H new ATOM 279 N SER A 19 21.782 29.614 22.889 1.00 0.00 N ATOM 280 CA SER A 19 23.192 29.949 22.544 1.00 0.00 C ATOM 281 C SER A 19 23.514 29.434 21.138 1.00 0.00 C ATOM 282 O SER A 19 23.777 28.260 20.950 1.00 0.00 O ATOM 283 CB SER A 19 24.075 29.242 23.588 1.00 0.00 C ATOM 284 OG SER A 19 23.276 28.748 24.671 1.00 0.00 O ATOM 0 H SER A 19 21.648 28.720 23.361 1.00 0.00 H new ATOM 0 HA SER A 19 23.364 31.025 22.553 1.00 0.00 H new ATOM 0 HB2 SER A 19 24.613 28.418 23.120 1.00 0.00 H new ATOM 0 HB3 SER A 19 24.825 29.936 23.969 1.00 0.00 H new ATOM 0 HG SER A 19 22.888 29.502 25.162 1.00 0.00 H new ATOM 290 N ARG A 20 23.491 30.300 20.152 1.00 0.00 N ATOM 291 CA ARG A 20 23.799 29.851 18.758 1.00 0.00 C ATOM 292 C ARG A 20 25.278 29.462 18.661 1.00 0.00 C ATOM 293 O ARG A 20 26.086 30.161 18.075 1.00 0.00 O ATOM 294 CB ARG A 20 23.470 31.048 17.856 1.00 0.00 C ATOM 295 CG ARG A 20 22.580 30.590 16.692 1.00 0.00 C ATOM 296 CD ARG A 20 21.300 31.433 16.650 1.00 0.00 C ATOM 297 NE ARG A 20 20.273 30.632 17.383 1.00 0.00 N ATOM 298 CZ ARG A 20 19.046 30.568 16.937 1.00 0.00 C ATOM 299 NH1 ARG A 20 18.170 31.463 17.314 1.00 0.00 N ATOM 300 NH2 ARG A 20 18.701 29.618 16.113 1.00 0.00 N ATOM 0 H ARG A 20 23.274 31.292 20.252 1.00 0.00 H new ATOM 0 HA ARG A 20 23.222 28.976 18.461 1.00 0.00 H new ATOM 0 HB2 ARG A 20 22.962 31.821 18.432 1.00 0.00 H new ATOM 0 HB3 ARG A 20 24.389 31.489 17.472 1.00 0.00 H new ATOM 0 HG2 ARG A 20 23.120 30.686 15.750 1.00 0.00 H new ATOM 0 HG3 ARG A 20 22.328 29.536 16.809 1.00 0.00 H new ATOM 0 HD2 ARG A 20 21.453 32.403 17.123 1.00 0.00 H new ATOM 0 HD3 ARG A 20 20.989 31.625 15.623 1.00 0.00 H new ATOM 0 HE ARG A 20 20.531 30.133 18.235 1.00 0.00 H new ATOM 0 HH11 ARG A 20 18.445 32.208 17.954 1.00 0.00 H new ATOM 0 HH12 ARG A 20 17.212 31.416 16.968 1.00 0.00 H new ATOM 0 HH21 ARG A 20 19.389 28.925 15.817 1.00 0.00 H new ATOM 0 HH22 ARG A 20 17.744 29.568 15.765 1.00 0.00 H new ATOM 314 N CYS A 21 25.623 28.346 19.245 1.00 0.00 N ATOM 315 CA CYS A 21 27.038 27.863 19.225 1.00 0.00 C ATOM 316 C CYS A 21 27.062 26.337 19.071 1.00 0.00 C ATOM 317 O CYS A 21 27.861 25.797 18.329 1.00 0.00 O ATOM 318 CB CYS A 21 27.630 28.261 20.578 1.00 0.00 C ATOM 319 SG CYS A 21 27.863 30.056 20.644 1.00 0.00 S ATOM 0 H CYS A 21 24.974 27.737 19.744 1.00 0.00 H new ATOM 0 HA CYS A 21 27.603 28.291 18.397 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.968 27.942 21.383 1.00 0.00 H new ATOM 0 HB3 CYS A 21 28.584 27.756 20.730 1.00 0.00 H new ATOM 324 N CYS A 22 26.184 25.646 19.766 1.00 0.00 N ATOM 325 CA CYS A 22 26.131 24.153 19.666 1.00 0.00 C ATOM 326 C CYS A 22 25.728 23.741 18.244 1.00 0.00 C ATOM 327 O CYS A 22 24.811 24.342 17.704 1.00 0.00 O ATOM 328 CB CYS A 22 25.056 23.725 20.676 1.00 0.00 C ATOM 329 SG CYS A 22 25.621 22.275 21.600 1.00 0.00 S ATOM 330 OXT CYS A 22 26.350 22.840 17.714 1.00 0.00 O ATOM 0 H CYS A 22 25.500 26.057 20.401 1.00 0.00 H new ATOM 0 HA CYS A 22 27.093 23.686 19.876 1.00 0.00 H new ATOM 0 HB2 CYS A 22 24.843 24.544 21.363 1.00 0.00 H new ATOM 0 HB3 CYS A 22 24.126 23.496 20.155 1.00 0.00 H new TER 335 CYS A 22