USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 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 174 SER OG : rot -150:sc= 0 USER MOD Single : A 177 SER OG : rot 180:sc= 0 USER MOD Single : A 178 ASN : amide:sc= -0.196 X(o=-0.2,f=-0.58) USER MOD Single : A 179 ASN : amide:sc= -0.0934 X(o=-0.093,f=-0.47) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD Single : A 187 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 9.485 2.707 -2.653 1.00 0.00 N ATOM 2 CA PRO A 172 8.295 3.424 -3.156 1.00 0.00 C ATOM 3 C PRO A 172 6.995 2.796 -2.612 1.00 0.00 C ATOM 4 O PRO A 172 6.823 1.576 -2.718 1.00 0.00 O ATOM 5 CB PRO A 172 8.417 3.328 -4.683 1.00 0.00 C ATOM 6 CG PRO A 172 9.923 3.320 -4.922 1.00 0.00 C ATOM 7 CD PRO A 172 10.457 2.508 -3.745 1.00 0.00 C ATOM 0 HA PRO A 172 8.249 4.462 -2.828 1.00 0.00 H new ATOM 0 HB2 PRO A 172 7.945 2.423 -5.067 1.00 0.00 H new ATOM 0 HB3 PRO A 172 7.937 4.172 -5.178 1.00 0.00 H new ATOM 0 HG2 PRO A 172 10.177 2.860 -5.877 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.334 4.329 -4.935 1.00 0.00 H new ATOM 0 HD2 PRO A 172 10.545 1.453 -4.004 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.450 2.848 -3.453 1.00 0.00 H new ATOM 16 N CYS A 173 6.114 3.645 -2.049 1.00 0.00 N ATOM 17 CA CYS A 173 4.812 3.228 -1.482 1.00 0.00 C ATOM 18 C CYS A 173 3.714 3.425 -2.549 1.00 0.00 C ATOM 19 O CYS A 173 3.605 4.501 -3.152 1.00 0.00 O ATOM 20 CB CYS A 173 4.493 4.074 -0.244 1.00 0.00 C ATOM 21 SG CYS A 173 5.662 3.694 1.072 1.00 0.00 S ATOM 0 H CYS A 173 6.285 4.648 -1.973 1.00 0.00 H new ATOM 0 HA CYS A 173 4.855 2.179 -1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 173 4.544 5.134 -0.493 1.00 0.00 H new ATOM 0 HB3 CYS A 173 3.475 3.874 0.092 1.00 0.00 H new ATOM 26 N SER A 174 2.902 2.367 -2.731 1.00 0.00 N ATOM 27 CA SER A 174 1.774 2.313 -3.687 1.00 0.00 C ATOM 28 C SER A 174 0.570 3.190 -3.251 1.00 0.00 C ATOM 29 O SER A 174 0.228 3.229 -2.064 1.00 0.00 O ATOM 30 CB SER A 174 1.348 0.841 -3.831 1.00 0.00 C ATOM 31 OG SER A 174 0.863 0.322 -2.598 1.00 0.00 O ATOM 0 H SER A 174 3.013 1.501 -2.204 1.00 0.00 H new ATOM 0 HA SER A 174 2.107 2.720 -4.642 1.00 0.00 H new ATOM 0 HB2 SER A 174 0.574 0.757 -4.594 1.00 0.00 H new ATOM 0 HB3 SER A 174 2.196 0.246 -4.171 1.00 0.00 H new ATOM 0 HG SER A 174 1.046 -0.640 -2.553 1.00 0.00 H new ATOM 37 N ILE A 175 -0.042 3.867 -4.244 1.00 0.00 N ATOM 38 CA ILE A 175 -1.225 4.776 -4.074 1.00 0.00 C ATOM 39 C ILE A 175 -2.523 3.954 -3.739 1.00 0.00 C ATOM 40 O ILE A 175 -3.328 3.655 -4.628 1.00 0.00 O ATOM 41 CB ILE A 175 -1.331 5.876 -5.227 1.00 0.00 C ATOM 42 CG1 ILE A 175 -2.264 7.119 -4.928 1.00 0.00 C ATOM 43 CG2 ILE A 175 -1.657 5.319 -6.652 1.00 0.00 C ATOM 44 CD1 ILE A 175 -1.793 8.156 -3.885 1.00 0.00 C ATOM 0 H ILE A 175 0.269 3.805 -5.213 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.078 5.399 -3.192 1.00 0.00 H new ATOM 0 HB ILE A 175 -0.304 6.240 -5.227 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -2.428 7.645 -5.869 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -3.232 6.737 -4.603 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -1.707 6.144 -7.362 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -0.876 4.624 -6.958 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -2.616 4.801 -6.630 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -2.540 8.945 -3.793 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -1.661 7.667 -2.920 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -0.845 8.589 -4.205 1.00 0.00 H new ATOM 56 N CYS A 176 -2.642 3.612 -2.446 1.00 0.00 N ATOM 57 CA CYS A 176 -3.761 2.843 -1.872 1.00 0.00 C ATOM 58 C CYS A 176 -4.257 3.617 -0.632 1.00 0.00 C ATOM 59 O CYS A 176 -3.503 3.832 0.325 1.00 0.00 O ATOM 60 CB CYS A 176 -3.297 1.427 -1.486 1.00 0.00 C ATOM 61 SG CYS A 176 -3.125 0.431 -2.979 1.00 0.00 S ATOM 0 H CYS A 176 -1.943 3.870 -1.750 1.00 0.00 H new ATOM 0 HA CYS A 176 -4.567 2.730 -2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.346 1.475 -0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -4.017 0.967 -0.809 1.00 0.00 H new ATOM 66 N SER A 177 -5.526 4.044 -0.710 1.00 0.00 N ATOM 67 CA SER A 177 -6.250 4.731 0.396 1.00 0.00 C ATOM 68 C SER A 177 -6.934 3.716 1.367 1.00 0.00 C ATOM 69 O SER A 177 -6.661 3.797 2.569 1.00 0.00 O ATOM 70 CB SER A 177 -7.166 5.823 -0.186 1.00 0.00 C ATOM 71 OG SER A 177 -8.181 5.230 -0.983 1.00 0.00 O ATOM 0 H SER A 177 -6.095 3.926 -1.549 1.00 0.00 H new ATOM 0 HA SER A 177 -5.542 5.251 1.042 1.00 0.00 H new ATOM 0 HB2 SER A 177 -7.617 6.400 0.622 1.00 0.00 H new ATOM 0 HB3 SER A 177 -6.580 6.519 -0.787 1.00 0.00 H new ATOM 0 HG SER A 177 -8.761 5.930 -1.349 1.00 0.00 H new ATOM 77 N ASN A 178 -7.800 2.790 0.865 1.00 0.00 N ATOM 78 CA ASN A 178 -8.472 1.722 1.657 1.00 0.00 C ATOM 79 C ASN A 178 -8.553 0.471 0.727 1.00 0.00 C ATOM 80 O ASN A 178 -9.536 0.295 -0.007 1.00 0.00 O ATOM 81 CB ASN A 178 -9.831 2.175 2.274 1.00 0.00 C ATOM 82 CG ASN A 178 -10.988 2.595 1.339 1.00 0.00 C ATOM 83 OD1 ASN A 178 -10.898 2.593 0.111 1.00 0.00 O ATOM 84 ND2 ASN A 178 -12.109 2.969 1.932 1.00 0.00 N ATOM 0 H ASN A 178 -8.055 2.766 -0.122 1.00 0.00 H new ATOM 0 HA ASN A 178 -7.897 1.471 2.548 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -10.195 1.359 2.898 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -9.625 3.015 2.937 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -12.910 3.260 1.371 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -12.173 2.967 2.950 1.00 0.00 H new ATOM 91 N ASN A 179 -7.472 -0.351 0.727 1.00 0.00 N ATOM 92 CA ASN A 179 -7.343 -1.586 -0.091 1.00 0.00 C ATOM 93 C ASN A 179 -6.510 -2.572 0.824 1.00 0.00 C ATOM 94 O ASN A 179 -5.278 -2.491 0.717 1.00 0.00 O ATOM 95 CB ASN A 179 -6.762 -1.302 -1.507 1.00 0.00 C ATOM 96 CG ASN A 179 -6.802 -2.512 -2.455 1.00 0.00 C ATOM 97 OD1 ASN A 179 -5.890 -3.337 -2.459 1.00 0.00 O ATOM 98 ND2 ASN A 179 -7.841 -2.647 -3.267 1.00 0.00 N ATOM 0 H ASN A 179 -6.651 -0.171 1.305 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.298 -2.044 -0.348 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.319 -0.481 -1.959 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -5.729 -0.968 -1.404 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -7.890 -3.442 -3.904 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -8.591 -1.956 -3.254 1.00 0.00 H new ATOM 105 N PRO A 180 -7.043 -3.493 1.718 1.00 0.00 N ATOM 106 CA PRO A 180 -6.210 -4.403 2.571 1.00 0.00 C ATOM 107 C PRO A 180 -4.966 -5.166 2.036 1.00 0.00 C ATOM 108 O PRO A 180 -4.123 -5.519 2.869 1.00 0.00 O ATOM 109 CB PRO A 180 -7.240 -5.386 3.140 1.00 0.00 C ATOM 110 CG PRO A 180 -8.515 -4.563 3.293 1.00 0.00 C ATOM 111 CD PRO A 180 -8.477 -3.616 2.099 1.00 0.00 C ATOM 0 HA PRO A 180 -5.673 -3.743 3.252 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.393 -6.232 2.470 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -6.913 -5.792 4.097 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.404 -5.194 3.276 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -8.529 -4.018 4.237 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.068 -4.008 1.271 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -8.897 -2.644 2.358 1.00 0.00 H new ATOM 119 N THR A 181 -4.852 -5.415 0.710 1.00 0.00 N ATOM 120 CA THR A 181 -3.695 -6.145 0.090 1.00 0.00 C ATOM 121 C THR A 181 -2.491 -5.165 -0.143 1.00 0.00 C ATOM 122 O THR A 181 -1.466 -5.370 0.518 1.00 0.00 O ATOM 123 CB THR A 181 -4.127 -7.014 -1.145 1.00 0.00 C ATOM 124 OG1 THR A 181 -4.976 -8.273 -0.868 1.00 0.00 O ATOM 125 CG2 THR A 181 -2.968 -7.467 -1.835 1.00 0.00 C ATOM 0 H THR A 181 -5.554 -5.120 0.031 1.00 0.00 H new ATOM 0 HA THR A 181 -3.322 -6.892 0.790 1.00 0.00 H new ATOM 0 HB THR A 181 -4.761 -6.331 -1.710 1.00 0.00 H new ATOM 0 HG1 THR A 181 -5.180 -8.723 -1.714 1.00 0.00 H new ATOM 0 HG21 THR A 181 -3.267 -8.070 -2.692 1.00 0.00 H new ATOM 0 HG22 THR A 181 -2.391 -6.609 -2.179 1.00 0.00 H new ATOM 0 HG23 THR A 181 -2.357 -8.070 -1.163 1.00 0.00 H new ATOM 133 N CYS A 182 -2.595 -4.140 -1.032 1.00 0.00 N ATOM 134 CA CYS A 182 -1.505 -3.145 -1.271 1.00 0.00 C ATOM 135 C CYS A 182 -1.156 -2.126 -0.147 1.00 0.00 C ATOM 136 O CYS A 182 -0.082 -1.518 -0.229 1.00 0.00 O ATOM 137 CB CYS A 182 -1.800 -2.399 -2.583 1.00 0.00 C ATOM 138 SG CYS A 182 -3.375 -1.511 -2.547 1.00 0.00 S ATOM 0 H CYS A 182 -3.427 -3.978 -1.600 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.604 -3.758 -1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -0.994 -1.692 -2.783 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -1.809 -3.113 -3.407 1.00 0.00 H new ATOM 143 N TRP A 183 -2.027 -1.952 0.869 1.00 0.00 N ATOM 144 CA TRP A 183 -1.834 -0.988 1.995 1.00 0.00 C ATOM 145 C TRP A 183 -0.717 -1.331 3.034 1.00 0.00 C ATOM 146 O TRP A 183 0.054 -0.423 3.366 1.00 0.00 O ATOM 147 CB TRP A 183 -3.212 -0.673 2.659 1.00 0.00 C ATOM 148 CG TRP A 183 -3.303 0.743 3.242 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.763 1.834 2.490 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.929 1.268 4.471 1.00 0.00 C ATOM 151 NE1 TRP A 183 -3.682 3.035 3.201 1.00 0.00 N ATOM 152 CE2 TRP A 183 -3.166 2.659 4.429 1.00 0.00 C ATOM 153 CE3 TRP A 183 -2.382 0.671 5.622 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -2.860 3.465 5.529 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -2.091 1.489 6.703 1.00 0.00 C ATOM 156 CH2 TRP A 183 -2.326 2.861 6.657 1.00 0.00 C ATOM 0 H TRP A 183 -2.897 -2.479 0.940 1.00 0.00 H new ATOM 0 HA TRP A 183 -1.429 -0.086 1.537 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -4.001 -0.803 1.918 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -3.397 -1.396 3.453 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -4.136 1.755 1.480 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.942 3.970 2.888 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -2.195 -0.392 5.662 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -3.035 4.530 5.501 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.674 1.053 7.599 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -2.087 3.467 7.518 1.00 0.00 H new ATOM 167 N ALA A 184 -0.653 -2.585 3.536 1.00 0.00 N ATOM 168 CA ALA A 184 0.356 -3.034 4.539 1.00 0.00 C ATOM 169 C ALA A 184 1.855 -3.204 4.096 1.00 0.00 C ATOM 170 O ALA A 184 2.629 -3.838 4.828 1.00 0.00 O ATOM 171 CB ALA A 184 -0.232 -4.325 5.142 1.00 0.00 C ATOM 0 H ALA A 184 -1.301 -3.323 3.259 1.00 0.00 H new ATOM 0 HA ALA A 184 0.488 -2.219 5.251 1.00 0.00 H new ATOM 0 HB1 ALA A 184 0.453 -4.721 5.892 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -1.193 -4.104 5.608 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -0.372 -5.064 4.353 1.00 0.00 H new ATOM 177 N ILE A 185 2.293 -2.607 2.959 1.00 0.00 N ATOM 178 CA ILE A 185 3.696 -2.703 2.434 1.00 0.00 C ATOM 179 C ILE A 185 4.174 -1.275 2.001 1.00 0.00 C ATOM 180 O ILE A 185 4.121 -0.939 0.813 1.00 0.00 O ATOM 181 CB ILE A 185 3.905 -3.906 1.406 1.00 0.00 C ATOM 182 CG1 ILE A 185 5.403 -4.322 1.111 1.00 0.00 C ATOM 183 CG2 ILE A 185 3.133 -3.771 0.051 1.00 0.00 C ATOM 184 CD1 ILE A 185 6.192 -5.050 2.221 1.00 0.00 C ATOM 0 H ILE A 185 1.684 -2.039 2.370 1.00 0.00 H new ATOM 0 HA ILE A 185 4.384 -3.009 3.222 1.00 0.00 H new ATOM 0 HB ILE A 185 3.452 -4.716 1.978 1.00 0.00 H new ATOM 0 HG12 ILE A 185 5.403 -4.962 0.229 1.00 0.00 H new ATOM 0 HG13 ILE A 185 5.954 -3.418 0.849 1.00 0.00 H new ATOM 0 HG21 ILE A 185 3.342 -4.638 -0.575 1.00 0.00 H new ATOM 0 HG22 ILE A 185 2.062 -3.715 0.246 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.456 -2.866 -0.463 1.00 0.00 H new ATOM 0 HD11 ILE A 185 7.200 -5.268 1.868 1.00 0.00 H new ATOM 0 HD12 ILE A 185 6.247 -4.415 3.105 1.00 0.00 H new ATOM 0 HD13 ILE A 185 5.687 -5.982 2.475 1.00 0.00 H new ATOM 196 N CYS A 186 4.623 -0.477 2.996 1.00 0.00 N ATOM 197 CA CYS A 186 5.151 0.897 2.807 1.00 0.00 C ATOM 198 C CYS A 186 6.364 1.043 3.758 1.00 0.00 C ATOM 199 O CYS A 186 6.215 0.908 4.979 1.00 0.00 O ATOM 200 CB CYS A 186 4.070 1.948 3.118 1.00 0.00 C ATOM 201 SG CYS A 186 4.696 3.618 2.825 1.00 0.00 S ATOM 0 H CYS A 186 4.629 -0.774 3.972 1.00 0.00 H new ATOM 0 HA CYS A 186 5.452 1.060 1.772 1.00 0.00 H new ATOM 0 HB2 CYS A 186 3.193 1.769 2.496 1.00 0.00 H new ATOM 0 HB3 CYS A 186 3.750 1.851 4.156 1.00 0.00 H new ATOM 206 N LYS A 187 7.548 1.305 3.168 1.00 0.00 N ATOM 207 CA LYS A 187 8.824 1.478 3.907 1.00 0.00 C ATOM 208 C LYS A 187 9.047 2.991 4.065 1.00 0.00 C ATOM 209 O LYS A 187 9.201 3.699 3.045 1.00 0.00 O ATOM 210 CB LYS A 187 9.968 0.734 3.148 1.00 0.00 C ATOM 211 CG LYS A 187 11.341 0.540 3.855 1.00 0.00 C ATOM 212 CD LYS A 187 11.438 -0.626 4.872 1.00 0.00 C ATOM 213 CE LYS A 187 12.821 -0.765 5.524 1.00 0.00 C ATOM 214 NZ LYS A 187 12.826 -1.891 6.472 1.00 0.00 N ATOM 215 OXT LYS A 187 9.067 3.470 5.219 1.00 0.00 O ATOM 0 H LYS A 187 7.651 1.404 2.158 1.00 0.00 H new ATOM 0 HA LYS A 187 8.803 1.036 4.903 1.00 0.00 H new ATOM 0 HB2 LYS A 187 9.595 -0.254 2.877 1.00 0.00 H new ATOM 0 HB3 LYS A 187 10.150 1.272 2.218 1.00 0.00 H new ATOM 0 HG2 LYS A 187 12.101 0.388 3.088 1.00 0.00 H new ATOM 0 HG3 LYS A 187 11.592 1.466 4.373 1.00 0.00 H new ATOM 0 HD2 LYS A 187 10.692 -0.478 5.653 1.00 0.00 H new ATOM 0 HD3 LYS A 187 11.190 -1.559 4.366 1.00 0.00 H new ATOM 0 HE2 LYS A 187 13.579 -0.923 4.756 1.00 0.00 H new ATOM 0 HE3 LYS A 187 13.081 0.158 6.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 13.767 -1.975 6.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 12.116 -1.724 7.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 12.598 -2.771 5.967 1.00 0.00 H new TER 229 LYS A 187