USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 222 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 Single : A 1 CYS N :NH3+ -138:sc= 0.284 (180deg=0.0145) USER MOD Single : A 4 LYS NZ :NH3+ 149:sc= 0.431 (180deg=0.0694) USER MOD Single : A 6 ASN : amide:sc= 0 K(o=0,f=0.52) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 177:sc= 0 (180deg=-0.00766) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0316 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -74:sc= -0.123! USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.323 X(o=-0.32,f=-0.61) USER MOD Single : A 32 SER OG : rot -4:sc= 0.354 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 7.380 1.705 -5.969 1.00 0.00 N ATOM 2 CA CYS A 1 6.327 1.950 -4.958 1.00 0.00 C ATOM 3 C CYS A 1 5.137 2.755 -5.535 1.00 0.00 C ATOM 4 O CYS A 1 4.970 2.942 -6.746 1.00 0.00 O ATOM 5 CB CYS A 1 6.963 2.565 -3.705 1.00 0.00 C ATOM 6 SG CYS A 1 7.818 4.106 -4.054 1.00 0.00 S ATOM 0 H1 CYS A 1 7.725 0.728 -5.881 1.00 0.00 H new ATOM 0 H2 CYS A 1 6.987 1.850 -6.921 1.00 0.00 H new ATOM 0 H3 CYS A 1 8.169 2.365 -5.816 1.00 0.00 H new ATOM 0 HA CYS A 1 5.879 1.003 -4.658 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.189 2.744 -2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 1 7.666 1.853 -3.271 1.00 0.00 H new ATOM 13 N ILE A 2 4.270 3.162 -4.594 1.00 0.00 N ATOM 14 CA ILE A 2 2.972 3.810 -4.885 1.00 0.00 C ATOM 15 C ILE A 2 2.848 5.240 -4.242 1.00 0.00 C ATOM 16 O ILE A 2 3.300 5.410 -3.105 1.00 0.00 O ATOM 17 CB ILE A 2 1.824 2.867 -4.401 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.839 1.418 -4.981 1.00 0.00 C ATOM 19 CG2 ILE A 2 0.396 3.434 -4.646 1.00 0.00 C ATOM 20 CD1 ILE A 2 1.093 0.439 -4.074 1.00 0.00 C ATOM 0 H ILE A 2 4.449 3.051 -3.596 1.00 0.00 H new ATOM 0 HA ILE A 2 2.897 3.966 -5.961 1.00 0.00 H new ATOM 0 HB ILE A 2 2.045 2.817 -3.335 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.383 1.417 -5.971 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.870 1.086 -5.105 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.345 2.722 -4.283 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.283 4.378 -4.113 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.248 3.599 -5.713 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.125 -0.559 -4.511 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.566 0.420 -3.092 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.055 0.757 -3.971 1.00 0.00 H new ATOM 32 N PRO A 3 2.183 6.265 -4.872 1.00 0.00 N ATOM 33 CA PRO A 3 1.912 7.587 -4.228 1.00 0.00 C ATOM 34 C PRO A 3 0.934 7.487 -3.006 1.00 0.00 C ATOM 35 O PRO A 3 0.424 6.403 -2.706 1.00 0.00 O ATOM 36 CB PRO A 3 1.302 8.413 -5.388 1.00 0.00 C ATOM 37 CG PRO A 3 1.591 7.647 -6.679 1.00 0.00 C ATOM 38 CD PRO A 3 1.649 6.185 -6.245 1.00 0.00 C ATOM 0 HA PRO A 3 2.809 8.032 -3.798 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.229 8.542 -5.248 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.741 9.410 -5.424 1.00 0.00 H new ATOM 0 HG2 PRO A 3 0.810 7.811 -7.422 1.00 0.00 H new ATOM 0 HG3 PRO A 3 2.531 7.966 -7.129 1.00 0.00 H new ATOM 0 HD2 PRO A 3 0.664 5.718 -6.268 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.296 5.597 -6.896 1.00 0.00 H new ATOM 46 N LYS A 4 0.642 8.597 -2.298 1.00 0.00 N ATOM 47 CA LYS A 4 -0.295 8.552 -1.138 1.00 0.00 C ATOM 48 C LYS A 4 -1.768 8.584 -1.601 1.00 0.00 C ATOM 49 O LYS A 4 -2.177 9.249 -2.557 1.00 0.00 O ATOM 50 CB LYS A 4 -0.020 9.642 -0.092 1.00 0.00 C ATOM 51 CG LYS A 4 -0.165 9.076 1.349 1.00 0.00 C ATOM 52 CD LYS A 4 -0.348 10.234 2.308 1.00 0.00 C ATOM 53 CE LYS A 4 -0.400 9.928 3.815 1.00 0.00 C ATOM 54 NZ LYS A 4 0.937 9.857 4.425 1.00 0.00 N ATOM 0 H LYS A 4 1.028 9.520 -2.496 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.111 7.599 -0.642 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.985 10.040 -0.231 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.714 10.471 -0.233 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.018 8.400 1.406 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.719 8.498 1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.467 10.938 2.139 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.272 10.746 2.040 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -0.984 10.698 4.318 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.918 8.982 3.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.884 10.171 5.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.283 8.877 4.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.591 10.473 3.901 1.00 0.00 H new ATOM 68 N TRP A 5 -2.526 7.792 -0.840 1.00 0.00 N ATOM 69 CA TRP A 5 -3.969 7.467 -1.069 1.00 0.00 C ATOM 70 C TRP A 5 -4.255 6.966 -2.527 1.00 0.00 C ATOM 71 O TRP A 5 -5.118 7.450 -3.265 1.00 0.00 O ATOM 72 CB TRP A 5 -4.896 8.635 -0.610 1.00 0.00 C ATOM 73 CG TRP A 5 -4.870 8.776 0.924 1.00 0.00 C ATOM 74 CD1 TRP A 5 -3.756 9.294 1.605 1.00 0.00 C ATOM 75 CD2 TRP A 5 -5.563 8.029 1.863 1.00 0.00 C ATOM 76 NE1 TRP A 5 -3.724 8.901 2.950 1.00 0.00 N ATOM 77 CE2 TRP A 5 -4.852 8.109 3.091 1.00 0.00 C ATOM 78 CE3 TRP A 5 -6.631 7.106 1.714 1.00 0.00 C ATOM 79 CZ2 TRP A 5 -5.211 7.270 4.174 1.00 0.00 C ATOM 80 CZ3 TRP A 5 -6.984 6.311 2.805 1.00 0.00 C ATOM 81 CH2 TRP A 5 -6.285 6.392 4.017 1.00 0.00 C ATOM 0 H TRP A 5 -2.153 7.332 -0.009 1.00 0.00 H new ATOM 0 HA TRP A 5 -4.216 6.616 -0.434 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -4.571 9.567 -1.072 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.916 8.451 -0.947 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -3.009 9.924 1.145 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -3.032 9.142 3.659 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -7.159 7.021 0.776 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -4.664 7.309 5.104 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.810 5.621 2.714 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -6.582 5.764 4.844 1.00 0.00 H new ATOM 92 N ASN A 6 -3.445 5.959 -2.878 1.00 0.00 N ATOM 93 CA ASN A 6 -3.416 5.272 -4.179 1.00 0.00 C ATOM 94 C ASN A 6 -3.287 3.776 -3.849 1.00 0.00 C ATOM 95 O ASN A 6 -2.540 3.348 -2.963 1.00 0.00 O ATOM 96 CB ASN A 6 -2.270 5.774 -5.099 1.00 0.00 C ATOM 97 CG ASN A 6 -2.546 7.094 -5.838 1.00 0.00 C ATOM 98 OD1 ASN A 6 -2.600 8.169 -5.243 1.00 0.00 O ATOM 99 ND2 ASN A 6 -2.700 7.040 -7.151 1.00 0.00 N ATOM 0 H ASN A 6 -2.755 5.580 -2.229 1.00 0.00 H new ATOM 0 HA ASN A 6 -4.321 5.478 -4.750 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -1.370 5.896 -4.496 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -2.056 5.002 -5.838 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.866 7.896 -7.681 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -2.653 6.143 -7.634 1.00 0.00 H new ATOM 106 N ARG A 7 -4.011 2.980 -4.638 1.00 0.00 N ATOM 107 CA ARG A 7 -4.167 1.537 -4.404 1.00 0.00 C ATOM 108 C ARG A 7 -2.870 0.683 -4.270 1.00 0.00 C ATOM 109 O ARG A 7 -1.929 0.837 -5.051 1.00 0.00 O ATOM 110 CB ARG A 7 -5.115 0.999 -5.505 1.00 0.00 C ATOM 111 CG ARG A 7 -5.516 -0.445 -5.203 1.00 0.00 C ATOM 112 CD ARG A 7 -6.524 -1.058 -6.188 1.00 0.00 C ATOM 113 NE ARG A 7 -6.640 -2.520 -5.964 1.00 0.00 N ATOM 114 CZ ARG A 7 -7.258 -3.372 -6.804 1.00 0.00 C ATOM 115 NH1 ARG A 7 -7.926 -2.991 -7.892 1.00 0.00 N ATOM 116 NH2 ARG A 7 -7.197 -4.662 -6.538 1.00 0.00 N ATOM 0 H ARG A 7 -4.509 3.317 -5.462 1.00 0.00 H new ATOM 0 HA ARG A 7 -4.584 1.427 -3.403 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -6.005 1.625 -5.566 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -4.622 1.051 -6.476 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.617 -1.062 -5.195 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.940 -0.486 -4.200 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -7.498 -0.586 -6.063 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.205 -0.864 -7.212 1.00 0.00 H new ATOM 0 HE ARG A 7 -6.224 -2.906 -5.117 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.991 -2.001 -8.130 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -8.372 -3.689 -8.487 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -6.692 -4.990 -5.715 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -7.655 -5.332 -7.155 1.00 0.00 H new ATOM 130 N CYS A 8 -2.927 -0.255 -3.298 1.00 0.00 N ATOM 131 CA CYS A 8 -1.858 -1.223 -3.014 1.00 0.00 C ATOM 132 C CYS A 8 -2.409 -2.676 -2.915 1.00 0.00 C ATOM 133 O CYS A 8 -3.617 -2.920 -2.792 1.00 0.00 O ATOM 134 CB CYS A 8 -1.162 -0.760 -1.714 1.00 0.00 C ATOM 135 SG CYS A 8 0.310 -1.753 -1.432 1.00 0.00 S ATOM 0 H CYS A 8 -3.733 -0.357 -2.682 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.135 -1.252 -3.829 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.893 0.294 -1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.845 -0.856 -0.870 1.00 0.00 H new ATOM 140 N GLY A 9 -1.483 -3.649 -2.962 1.00 0.00 N ATOM 141 CA GLY A 9 -1.805 -5.062 -2.767 1.00 0.00 C ATOM 142 C GLY A 9 -0.534 -5.935 -2.782 1.00 0.00 C ATOM 143 O GLY A 9 -0.120 -6.266 -3.892 1.00 0.00 O ATOM 0 H GLY A 9 -0.494 -3.472 -3.136 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.326 -5.191 -1.818 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.485 -5.393 -3.551 1.00 0.00 H new ATOM 147 N PRO A 10 0.111 -6.358 -1.654 1.00 0.00 N ATOM 148 CA PRO A 10 1.266 -7.301 -1.682 1.00 0.00 C ATOM 149 C PRO A 10 1.009 -8.745 -2.156 1.00 0.00 C ATOM 150 O PRO A 10 1.860 -9.328 -2.833 1.00 0.00 O ATOM 151 CB PRO A 10 1.782 -7.301 -0.232 1.00 0.00 C ATOM 152 CG PRO A 10 0.662 -6.704 0.624 1.00 0.00 C ATOM 153 CD PRO A 10 -0.129 -5.798 -0.315 1.00 0.00 C ATOM 0 HA PRO A 10 1.967 -6.949 -2.438 1.00 0.00 H new ATOM 0 HB2 PRO A 10 2.023 -8.313 0.095 1.00 0.00 H new ATOM 0 HB3 PRO A 10 2.695 -6.711 -0.144 1.00 0.00 H new ATOM 0 HG2 PRO A 10 0.028 -7.486 1.042 1.00 0.00 H new ATOM 0 HG3 PRO A 10 1.068 -6.140 1.464 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -1.191 -5.800 -0.068 1.00 0.00 H new ATOM 0 HD3 PRO A 10 0.211 -4.765 -0.250 1.00 0.00 H new ATOM 161 N LYS A 11 -0.129 -9.333 -1.765 1.00 0.00 N ATOM 162 CA LYS A 11 -0.561 -10.639 -2.292 1.00 0.00 C ATOM 163 C LYS A 11 -0.892 -10.596 -3.836 1.00 0.00 C ATOM 164 O LYS A 11 -0.936 -11.649 -4.478 1.00 0.00 O ATOM 165 CB LYS A 11 -1.789 -11.088 -1.473 1.00 0.00 C ATOM 166 CG LYS A 11 -1.632 -11.398 0.034 1.00 0.00 C ATOM 167 CD LYS A 11 -0.691 -12.568 0.407 1.00 0.00 C ATOM 168 CE LYS A 11 -1.081 -13.967 -0.119 1.00 0.00 C ATOM 169 NZ LYS A 11 -2.341 -14.481 0.455 1.00 0.00 N ATOM 0 H LYS A 11 -0.770 -8.926 -1.084 1.00 0.00 H new ATOM 0 HA LYS A 11 0.256 -11.353 -2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.546 -10.310 -1.568 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.189 -11.983 -1.950 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.270 -10.498 0.531 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.620 -11.612 0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.307 -12.332 0.039 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.626 -12.619 1.494 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.176 -13.925 -1.204 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.277 -14.668 0.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.544 -15.422 0.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.248 -14.552 1.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.119 -13.832 0.221 1.00 0.00 H new ATOM 183 N MET A 12 -1.105 -9.381 -4.406 1.00 0.00 N ATOM 184 CA MET A 12 -1.302 -9.120 -5.831 1.00 0.00 C ATOM 185 C MET A 12 0.071 -8.854 -6.530 1.00 0.00 C ATOM 186 O MET A 12 0.481 -9.661 -7.369 1.00 0.00 O ATOM 187 CB MET A 12 -2.363 -7.990 -5.948 1.00 0.00 C ATOM 188 CG MET A 12 -2.854 -7.698 -7.373 1.00 0.00 C ATOM 189 SD MET A 12 -4.210 -6.499 -7.333 1.00 0.00 S ATOM 190 CE MET A 12 -3.359 -4.938 -7.003 1.00 0.00 C ATOM 0 H MET A 12 -1.143 -8.528 -3.848 1.00 0.00 H new ATOM 0 HA MET A 12 -1.697 -9.980 -6.372 1.00 0.00 H new ATOM 0 HB2 MET A 12 -3.222 -8.256 -5.332 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.943 -7.075 -5.531 1.00 0.00 H new ATOM 0 HG2 MET A 12 -2.033 -7.310 -7.976 1.00 0.00 H new ATOM 0 HG3 MET A 12 -3.189 -8.621 -7.847 1.00 0.00 H new ATOM 0 HE1 MET A 12 -4.081 -4.122 -7.009 1.00 0.00 H new ATOM 0 HE2 MET A 12 -2.875 -4.987 -6.028 1.00 0.00 H new ATOM 0 HE3 MET A 12 -2.608 -4.763 -7.773 1.00 0.00 H new ATOM 200 N ASP A 13 0.770 -7.750 -6.176 1.00 0.00 N ATOM 201 CA ASP A 13 2.028 -7.299 -6.829 1.00 0.00 C ATOM 202 C ASP A 13 3.331 -7.119 -6.011 1.00 0.00 C ATOM 203 O ASP A 13 4.343 -6.687 -6.575 1.00 0.00 O ATOM 204 CB ASP A 13 1.667 -6.027 -7.633 1.00 0.00 C ATOM 205 CG ASP A 13 0.856 -6.246 -8.922 1.00 0.00 C ATOM 206 OD1 ASP A 13 1.176 -7.047 -9.800 1.00 0.00 O ATOM 207 OD2 ASP A 13 -0.254 -5.443 -8.979 1.00 0.00 O ATOM 0 H ASP A 13 0.474 -7.136 -5.417 1.00 0.00 H new ATOM 0 HA ASP A 13 2.347 -8.151 -7.429 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.103 -5.359 -6.982 1.00 0.00 H new ATOM 0 HB3 ASP A 13 2.592 -5.512 -7.893 1.00 0.00 H new ATOM 213 N GLY A 14 3.342 -7.524 -4.739 1.00 0.00 N ATOM 214 CA GLY A 14 4.494 -7.376 -3.804 1.00 0.00 C ATOM 215 C GLY A 14 5.266 -6.051 -3.830 1.00 0.00 C ATOM 216 O GLY A 14 6.499 -6.038 -3.864 1.00 0.00 O ATOM 0 H GLY A 14 2.537 -7.977 -4.306 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.125 -7.530 -2.790 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.200 -8.180 -4.012 1.00 0.00 H new ATOM 220 N VAL A 15 4.489 -4.961 -3.802 1.00 0.00 N ATOM 221 CA VAL A 15 5.006 -3.604 -3.986 1.00 0.00 C ATOM 222 C VAL A 15 4.440 -2.624 -2.912 1.00 0.00 C ATOM 223 O VAL A 15 3.451 -1.936 -3.190 1.00 0.00 O ATOM 224 CB VAL A 15 4.762 -3.252 -5.501 1.00 0.00 C ATOM 225 CG1 VAL A 15 3.274 -3.154 -5.941 1.00 0.00 C ATOM 226 CG2 VAL A 15 5.496 -1.961 -5.903 1.00 0.00 C ATOM 0 H VAL A 15 3.481 -4.998 -3.650 1.00 0.00 H new ATOM 0 HA VAL A 15 6.077 -3.511 -3.804 1.00 0.00 H new ATOM 0 HB VAL A 15 5.174 -4.111 -6.030 1.00 0.00 H new ATOM 0 HG11 VAL A 15 3.224 -2.907 -7.002 1.00 0.00 H new ATOM 0 HG12 VAL A 15 2.779 -4.110 -5.767 1.00 0.00 H new ATOM 0 HG13 VAL A 15 2.774 -2.376 -5.363 1.00 0.00 H new ATOM 0 HG21 VAL A 15 5.306 -1.747 -6.955 1.00 0.00 H new ATOM 0 HG22 VAL A 15 5.135 -1.133 -5.293 1.00 0.00 H new ATOM 0 HG23 VAL A 15 6.567 -2.088 -5.746 1.00 0.00 H new ATOM 236 N PRO A 16 5.055 -2.484 -1.698 1.00 0.00 N ATOM 237 CA PRO A 16 4.636 -1.467 -0.698 1.00 0.00 C ATOM 238 C PRO A 16 4.671 0.012 -1.171 1.00 0.00 C ATOM 239 O PRO A 16 5.118 0.332 -2.276 1.00 0.00 O ATOM 240 CB PRO A 16 5.604 -1.721 0.470 1.00 0.00 C ATOM 241 CG PRO A 16 5.841 -3.218 0.412 1.00 0.00 C ATOM 242 CD PRO A 16 5.892 -3.540 -1.085 1.00 0.00 C ATOM 0 HA PRO A 16 3.581 -1.583 -0.452 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.532 -1.162 0.351 1.00 0.00 H new ATOM 0 HB3 PRO A 16 5.171 -1.420 1.424 1.00 0.00 H new ATOM 0 HG2 PRO A 16 6.772 -3.492 0.909 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.041 -3.766 0.909 1.00 0.00 H new ATOM 0 HD2 PRO A 16 6.913 -3.514 -1.466 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.499 -4.535 -1.295 1.00 0.00 H new ATOM 250 N CYS A 17 4.186 0.911 -0.307 1.00 0.00 N ATOM 251 CA CYS A 17 4.035 2.333 -0.643 1.00 0.00 C ATOM 252 C CYS A 17 5.358 3.122 -0.442 1.00 0.00 C ATOM 253 O CYS A 17 6.336 2.683 0.174 1.00 0.00 O ATOM 254 CB CYS A 17 2.861 2.837 0.143 1.00 0.00 C ATOM 255 SG CYS A 17 1.410 1.879 -0.301 1.00 0.00 S ATOM 0 H CYS A 17 3.888 0.676 0.640 1.00 0.00 H new ATOM 0 HA CYS A 17 3.829 2.482 -1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 17 3.058 2.750 1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.693 3.894 -0.065 1.00 0.00 H new ATOM 260 N CYS A 18 5.335 4.309 -1.049 1.00 0.00 N ATOM 261 CA CYS A 18 6.522 5.200 -1.151 1.00 0.00 C ATOM 262 C CYS A 18 6.862 5.953 0.149 1.00 0.00 C ATOM 263 O CYS A 18 6.085 6.818 0.534 1.00 0.00 O ATOM 264 CB CYS A 18 6.408 6.252 -2.285 1.00 0.00 C ATOM 265 SG CYS A 18 6.441 5.545 -3.941 1.00 0.00 S ATOM 0 H CYS A 18 4.498 4.693 -1.489 1.00 0.00 H new ATOM 0 HA CYS A 18 7.325 4.498 -1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.481 6.811 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.226 6.966 -2.189 1.00 0.00 H new ATOM 270 N GLU A 19 8.045 5.726 0.761 1.00 0.00 N ATOM 271 CA GLU A 19 8.483 6.437 2.010 1.00 0.00 C ATOM 272 C GLU A 19 8.265 7.990 1.951 1.00 0.00 C ATOM 273 O GLU A 19 8.660 8.582 0.940 1.00 0.00 O ATOM 274 CB GLU A 19 9.954 6.090 2.356 1.00 0.00 C ATOM 275 CG GLU A 19 10.088 4.727 3.067 1.00 0.00 C ATOM 276 CD GLU A 19 11.540 4.273 3.227 1.00 0.00 C ATOM 277 OE1 GLU A 19 12.112 3.536 2.425 1.00 0.00 O ATOM 278 OE2 GLU A 19 12.121 4.782 4.361 1.00 0.00 O ATOM 0 H GLU A 19 8.728 5.052 0.416 1.00 0.00 H new ATOM 0 HA GLU A 19 7.840 6.074 2.811 1.00 0.00 H new ATOM 0 HB2 GLU A 19 10.546 6.079 1.441 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.368 6.871 2.994 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.623 4.790 4.051 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.538 3.974 2.502 1.00 0.00 H new ATOM 286 N PRO A 20 7.630 8.682 2.945 1.00 0.00 N ATOM 287 CA PRO A 20 7.187 8.111 4.261 1.00 0.00 C ATOM 288 C PRO A 20 5.921 7.190 4.372 1.00 0.00 C ATOM 289 O PRO A 20 5.541 6.806 5.483 1.00 0.00 O ATOM 290 CB PRO A 20 6.909 9.438 5.008 1.00 0.00 C ATOM 291 CG PRO A 20 6.269 10.338 3.944 1.00 0.00 C ATOM 292 CD PRO A 20 7.100 10.041 2.701 1.00 0.00 C ATOM 0 HA PRO A 20 7.938 7.404 4.612 1.00 0.00 H new ATOM 0 HB2 PRO A 20 6.241 9.286 5.856 1.00 0.00 H new ATOM 0 HB3 PRO A 20 7.827 9.875 5.400 1.00 0.00 H new ATOM 0 HG2 PRO A 20 5.216 10.099 3.793 1.00 0.00 H new ATOM 0 HG3 PRO A 20 6.320 11.391 4.222 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.493 10.077 1.796 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.903 10.767 2.575 1.00 0.00 H new ATOM 300 N TYR A 21 5.292 6.829 3.246 1.00 0.00 N ATOM 301 CA TYR A 21 4.022 6.083 3.181 1.00 0.00 C ATOM 302 C TYR A 21 4.185 4.579 3.486 1.00 0.00 C ATOM 303 O TYR A 21 5.294 4.041 3.603 1.00 0.00 O ATOM 304 CB TYR A 21 3.348 6.294 1.779 1.00 0.00 C ATOM 305 CG TYR A 21 3.300 7.696 1.137 1.00 0.00 C ATOM 306 CD1 TYR A 21 3.290 8.855 1.919 1.00 0.00 C ATOM 307 CD2 TYR A 21 3.427 7.803 -0.249 1.00 0.00 C ATOM 308 CE1 TYR A 21 3.472 10.102 1.332 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.636 9.050 -0.835 1.00 0.00 C ATOM 310 CZ TYR A 21 3.665 10.198 -0.045 1.00 0.00 C ATOM 311 OH TYR A 21 3.865 11.423 -0.625 1.00 0.00 O ATOM 0 H TYR A 21 5.663 7.054 2.323 1.00 0.00 H new ATOM 0 HA TYR A 21 3.377 6.484 3.963 1.00 0.00 H new ATOM 0 HB2 TYR A 21 3.856 5.635 1.075 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.320 5.942 1.860 1.00 0.00 H new ATOM 0 HD1 TYR A 21 3.140 8.781 2.986 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.363 6.920 -0.867 1.00 0.00 H new ATOM 0 HE1 TYR A 21 3.464 10.994 1.941 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.776 9.127 -1.903 1.00 0.00 H new ATOM 0 HH TYR A 21 3.984 11.312 -1.591 1.00 0.00 H new ATOM 321 N THR A 22 3.025 3.919 3.594 1.00 0.00 N ATOM 322 CA THR A 22 2.977 2.459 3.773 1.00 0.00 C ATOM 323 C THR A 22 1.565 1.958 3.365 1.00 0.00 C ATOM 324 O THR A 22 0.504 2.410 3.804 1.00 0.00 O ATOM 325 CB THR A 22 3.298 1.935 5.197 1.00 0.00 C ATOM 326 OG1 THR A 22 4.189 2.766 5.937 1.00 0.00 O ATOM 327 CG2 THR A 22 3.866 0.505 5.233 1.00 0.00 C ATOM 0 H THR A 22 2.110 4.369 3.561 1.00 0.00 H new ATOM 0 HA THR A 22 3.772 2.065 3.139 1.00 0.00 H new ATOM 0 HB THR A 22 2.314 1.945 5.666 1.00 0.00 H new ATOM 0 HG1 THR A 22 4.343 2.374 6.822 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.062 0.217 6.266 1.00 0.00 H new ATOM 0 HG22 THR A 22 3.144 -0.184 4.795 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.795 0.468 4.663 1.00 0.00 H new ATOM 335 N CYS A 23 1.678 0.889 2.604 1.00 0.00 N ATOM 336 CA CYS A 23 0.585 0.055 2.091 1.00 0.00 C ATOM 337 C CYS A 23 -0.318 -0.596 3.167 1.00 0.00 C ATOM 338 O CYS A 23 0.088 -1.551 3.839 1.00 0.00 O ATOM 339 CB CYS A 23 1.400 -1.002 1.305 1.00 0.00 C ATOM 340 SG CYS A 23 0.391 -2.217 0.497 1.00 0.00 S ATOM 0 H CYS A 23 2.591 0.549 2.302 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.148 0.624 1.519 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.012 -0.496 0.559 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.083 -1.505 1.990 1.00 0.00 H new ATOM 345 N THR A 24 -1.552 -0.068 3.300 1.00 0.00 N ATOM 346 CA THR A 24 -2.581 -0.650 4.202 1.00 0.00 C ATOM 347 C THR A 24 -3.548 -1.629 3.441 1.00 0.00 C ATOM 348 O THR A 24 -4.776 -1.498 3.485 1.00 0.00 O ATOM 349 CB THR A 24 -3.271 0.500 5.011 1.00 0.00 C ATOM 350 OG1 THR A 24 -3.963 -0.098 6.104 1.00 0.00 O ATOM 351 CG2 THR A 24 -4.284 1.440 4.321 1.00 0.00 C ATOM 0 H THR A 24 -1.865 0.761 2.796 1.00 0.00 H new ATOM 0 HA THR A 24 -2.112 -1.299 4.942 1.00 0.00 H new ATOM 0 HB THR A 24 -2.431 1.154 5.246 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.405 0.599 6.632 1.00 0.00 H new ATOM 0 HG21 THR A 24 -4.653 2.170 5.042 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.795 1.959 3.497 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.120 0.855 3.937 1.00 0.00 H new ATOM 359 N SER A 25 -2.965 -2.661 2.791 1.00 0.00 N ATOM 360 CA SER A 25 -3.673 -3.621 1.932 1.00 0.00 C ATOM 361 C SER A 25 -3.229 -5.099 2.184 1.00 0.00 C ATOM 362 O SER A 25 -2.393 -5.409 3.041 1.00 0.00 O ATOM 363 CB SER A 25 -3.353 -3.211 0.477 1.00 0.00 C ATOM 364 OG SER A 25 -1.986 -3.368 0.151 1.00 0.00 O ATOM 0 H SER A 25 -1.964 -2.849 2.854 1.00 0.00 H new ATOM 0 HA SER A 25 -4.741 -3.592 2.147 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.956 -3.810 -0.205 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.641 -2.171 0.326 1.00 0.00 H new ATOM 0 HG SER A 25 -1.464 -2.657 0.578 1.00 0.00 H new ATOM 370 N ASP A 26 -3.813 -6.013 1.392 1.00 0.00 N ATOM 371 CA ASP A 26 -3.442 -7.452 1.337 1.00 0.00 C ATOM 372 C ASP A 26 -3.551 -7.712 -0.187 1.00 0.00 C ATOM 373 O ASP A 26 -2.539 -7.891 -0.861 1.00 0.00 O ATOM 374 CB ASP A 26 -4.285 -8.383 2.231 1.00 0.00 C ATOM 375 CG ASP A 26 -3.990 -8.281 3.733 1.00 0.00 C ATOM 376 OD1 ASP A 26 -3.110 -8.931 4.294 1.00 0.00 O ATOM 377 OD2 ASP A 26 -4.812 -7.381 4.365 1.00 0.00 O ATOM 0 H ASP A 26 -4.574 -5.775 0.755 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.459 -7.674 1.753 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -5.340 -8.162 2.067 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -4.122 -9.413 1.913 1.00 0.00 H new ATOM 383 N TYR A 27 -4.780 -7.662 -0.719 1.00 0.00 N ATOM 384 CA TYR A 27 -5.091 -7.728 -2.146 1.00 0.00 C ATOM 385 C TYR A 27 -5.536 -6.355 -2.743 1.00 0.00 C ATOM 386 O TYR A 27 -5.068 -5.964 -3.815 1.00 0.00 O ATOM 387 CB TYR A 27 -6.164 -8.805 -2.355 1.00 0.00 C ATOM 388 CG TYR A 27 -5.632 -10.240 -2.539 1.00 0.00 C ATOM 389 CD1 TYR A 27 -5.085 -10.642 -3.764 1.00 0.00 C ATOM 390 CD2 TYR A 27 -5.671 -11.148 -1.476 1.00 0.00 C ATOM 391 CE1 TYR A 27 -4.588 -11.933 -3.921 1.00 0.00 C ATOM 392 CE2 TYR A 27 -5.180 -12.441 -1.636 1.00 0.00 C ATOM 393 CZ TYR A 27 -4.643 -12.835 -2.861 1.00 0.00 C ATOM 394 OH TYR A 27 -4.140 -14.101 -3.011 1.00 0.00 O ATOM 0 H TYR A 27 -5.615 -7.571 -0.140 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.181 -7.990 -2.686 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -6.839 -8.793 -1.499 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -6.756 -8.540 -3.231 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -5.049 -9.948 -4.590 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.084 -10.844 -0.526 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -4.160 -12.235 -4.865 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -5.215 -13.138 -0.812 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.257 -14.601 -2.176 1.00 0.00 H new ATOM 404 N TYR A 28 -6.485 -5.679 -2.069 1.00 0.00 N ATOM 405 CA TYR A 28 -7.139 -4.456 -2.491 1.00 0.00 C ATOM 406 C TYR A 28 -7.260 -3.544 -1.236 1.00 0.00 C ATOM 407 O TYR A 28 -8.146 -3.697 -0.389 1.00 0.00 O ATOM 408 CB TYR A 28 -8.484 -4.843 -3.161 1.00 0.00 C ATOM 409 CG TYR A 28 -9.605 -5.570 -2.375 1.00 0.00 C ATOM 410 CD1 TYR A 28 -9.602 -6.966 -2.273 1.00 0.00 C ATOM 411 CD2 TYR A 28 -10.652 -4.848 -1.789 1.00 0.00 C ATOM 412 CE1 TYR A 28 -10.610 -7.626 -1.576 1.00 0.00 C ATOM 413 CE2 TYR A 28 -11.660 -5.507 -1.092 1.00 0.00 C ATOM 414 CZ TYR A 28 -11.638 -6.896 -0.983 1.00 0.00 C ATOM 415 OH TYR A 28 -12.631 -7.545 -0.297 1.00 0.00 O ATOM 0 H TYR A 28 -6.826 -6.003 -1.164 1.00 0.00 H new ATOM 0 HA TYR A 28 -6.585 -3.887 -3.238 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -8.918 -3.923 -3.553 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -8.241 -5.471 -4.018 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -8.811 -7.536 -2.739 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -10.677 -3.772 -1.879 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -10.595 -8.703 -1.495 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -12.459 -4.942 -0.636 1.00 0.00 H new ATOM 0 HH TYR A 28 -13.268 -6.889 0.055 1.00 0.00 H new ATOM 425 N GLY A 29 -6.317 -2.610 -1.126 1.00 0.00 N ATOM 426 CA GLY A 29 -6.309 -1.571 -0.087 1.00 0.00 C ATOM 427 C GLY A 29 -5.731 -0.298 -0.686 1.00 0.00 C ATOM 428 O GLY A 29 -5.997 0.018 -1.849 1.00 0.00 O ATOM 0 H GLY A 29 -5.523 -2.549 -1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.320 -1.393 0.279 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -5.713 -1.893 0.767 1.00 0.00 H new ATOM 432 N ASN A 30 -4.999 0.471 0.123 1.00 0.00 N ATOM 433 CA ASN A 30 -4.394 1.741 -0.369 1.00 0.00 C ATOM 434 C ASN A 30 -3.175 2.175 0.485 1.00 0.00 C ATOM 435 O ASN A 30 -3.001 1.781 1.634 1.00 0.00 O ATOM 436 CB ASN A 30 -5.400 2.942 -0.469 1.00 0.00 C ATOM 437 CG ASN A 30 -6.662 2.840 -1.348 1.00 0.00 C ATOM 438 OD1 ASN A 30 -6.617 3.033 -2.561 1.00 0.00 O ATOM 439 ND2 ASN A 30 -7.813 2.555 -0.756 1.00 0.00 N ATOM 0 H ASN A 30 -4.806 0.256 1.101 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.071 1.502 -1.382 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.732 3.167 0.544 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -4.835 3.806 -0.819 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -8.669 2.495 -1.307 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -7.843 2.396 0.251 1.00 0.00 H new ATOM 446 N CYS A 31 -2.339 3.042 -0.099 1.00 0.00 N ATOM 447 CA CYS A 31 -1.186 3.673 0.578 1.00 0.00 C ATOM 448 C CYS A 31 -1.601 4.775 1.582 1.00 0.00 C ATOM 449 O CYS A 31 -2.517 5.570 1.346 1.00 0.00 O ATOM 450 CB CYS A 31 -0.294 4.279 -0.497 1.00 0.00 C ATOM 451 SG CYS A 31 0.346 2.983 -1.531 1.00 0.00 S ATOM 0 H CYS A 31 -2.441 3.333 -1.071 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.668 2.907 1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.861 4.991 -1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.526 4.831 -0.037 1.00 0.00 H new ATOM 456 N SER A 32 -0.882 4.796 2.708 1.00 0.00 N ATOM 457 CA SER A 32 -1.145 5.688 3.830 1.00 0.00 C ATOM 458 C SER A 32 0.208 5.958 4.512 1.00 0.00 C ATOM 459 O SER A 32 0.628 5.355 5.502 1.00 0.00 O ATOM 460 CB SER A 32 -2.190 5.038 4.760 1.00 0.00 C ATOM 461 OG SER A 32 -1.828 3.730 5.198 1.00 0.00 O ATOM 462 OXT SER A 32 0.908 6.940 3.869 1.00 0.00 O ATOM 0 H SER A 32 -0.085 4.179 2.864 1.00 0.00 H new ATOM 0 HA SER A 32 -1.570 6.643 3.523 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.336 5.677 5.631 1.00 0.00 H new ATOM 0 HB3 SER A 32 -3.146 4.986 4.239 1.00 0.00 H new ATOM 0 HG SER A 32 -0.991 3.460 4.766 1.00 0.00 H new TER 469 SER A 32