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 180:sc= 0 USER MOD Single : A 177 SER OG : rot 180:sc= 0 USER MOD Single : A 178 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 179 ASN : amide:sc= -0.35 K(o=-0.35,f=-0.86) 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 9.160 5.324 -0.733 1.00 0.00 N ATOM 2 CA PRO A 172 7.856 5.915 -1.096 1.00 0.00 C ATOM 3 C PRO A 172 6.762 4.832 -1.195 1.00 0.00 C ATOM 4 O PRO A 172 6.967 3.825 -1.882 1.00 0.00 O ATOM 5 CB PRO A 172 8.123 6.624 -2.430 1.00 0.00 C ATOM 6 CG PRO A 172 9.578 7.067 -2.314 1.00 0.00 C ATOM 7 CD PRO A 172 10.232 5.915 -1.557 1.00 0.00 C ATOM 0 HA PRO A 172 7.478 6.611 -0.348 1.00 0.00 H new ATOM 0 HB2 PRO A 172 7.974 5.954 -3.277 1.00 0.00 H new ATOM 0 HB3 PRO A 172 7.455 7.473 -2.574 1.00 0.00 H new ATOM 0 HG2 PRO A 172 10.033 7.216 -3.293 1.00 0.00 H new ATOM 0 HG3 PRO A 172 9.671 8.009 -1.773 1.00 0.00 H new ATOM 0 HD2 PRO A 172 10.648 5.179 -2.245 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.054 6.271 -0.935 1.00 0.00 H new ATOM 16 N CYS A 173 5.625 5.069 -0.510 1.00 0.00 N ATOM 17 CA CYS A 173 4.464 4.150 -0.494 1.00 0.00 C ATOM 18 C CYS A 173 3.443 4.630 -1.549 1.00 0.00 C ATOM 19 O CYS A 173 3.085 5.814 -1.585 1.00 0.00 O ATOM 20 CB CYS A 173 3.813 4.155 0.895 1.00 0.00 C ATOM 21 SG CYS A 173 4.962 3.557 2.156 1.00 0.00 S ATOM 0 H CYS A 173 5.484 5.908 0.052 1.00 0.00 H new ATOM 0 HA CYS A 173 4.791 3.136 -0.724 1.00 0.00 H new ATOM 0 HB2 CYS A 173 3.489 5.165 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 173 2.922 3.528 0.884 1.00 0.00 H new ATOM 26 N SER A 174 2.972 3.672 -2.371 1.00 0.00 N ATOM 27 CA SER A 174 2.004 3.895 -3.468 1.00 0.00 C ATOM 28 C SER A 174 0.574 4.200 -2.952 1.00 0.00 C ATOM 29 O SER A 174 0.089 3.538 -2.029 1.00 0.00 O ATOM 30 CB SER A 174 1.993 2.629 -4.341 1.00 0.00 C ATOM 31 OG SER A 174 1.157 2.817 -5.476 1.00 0.00 O ATOM 0 H SER A 174 3.260 2.697 -2.290 1.00 0.00 H new ATOM 0 HA SER A 174 2.314 4.771 -4.038 1.00 0.00 H new ATOM 0 HB2 SER A 174 3.007 2.393 -4.663 1.00 0.00 H new ATOM 0 HB3 SER A 174 1.638 1.780 -3.757 1.00 0.00 H new ATOM 0 HG SER A 174 1.161 2.004 -6.023 1.00 0.00 H new ATOM 37 N ILE A 175 -0.058 5.206 -3.588 1.00 0.00 N ATOM 38 CA ILE A 175 -1.445 5.694 -3.281 1.00 0.00 C ATOM 39 C ILE A 175 -2.523 4.644 -3.736 1.00 0.00 C ATOM 40 O ILE A 175 -3.111 4.769 -4.816 1.00 0.00 O ATOM 41 CB ILE A 175 -1.675 7.215 -3.710 1.00 0.00 C ATOM 42 CG1 ILE A 175 -2.923 7.945 -3.066 1.00 0.00 C ATOM 43 CG2 ILE A 175 -1.661 7.483 -5.251 1.00 0.00 C ATOM 44 CD1 ILE A 175 -2.871 8.301 -1.564 1.00 0.00 C ATOM 0 H ILE A 175 0.380 5.724 -4.350 1.00 0.00 H new ATOM 0 HA ILE A 175 -1.578 5.751 -2.201 1.00 0.00 H new ATOM 0 HB ILE A 175 -0.782 7.664 -3.275 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -3.090 8.868 -3.620 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -3.797 7.314 -3.228 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -1.826 8.544 -5.437 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -0.696 7.188 -5.663 1.00 0.00 H new ATOM 0 HG23 ILE A 175 -2.452 6.904 -5.728 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -3.798 8.796 -1.275 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -2.748 7.390 -0.978 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -2.030 8.969 -1.377 1.00 0.00 H new ATOM 56 N CYS A 176 -2.716 3.637 -2.865 1.00 0.00 N ATOM 57 CA CYS A 176 -3.664 2.520 -3.060 1.00 0.00 C ATOM 58 C CYS A 176 -4.984 2.923 -2.357 1.00 0.00 C ATOM 59 O CYS A 176 -5.111 2.890 -1.125 1.00 0.00 O ATOM 60 CB CYS A 176 -3.044 1.237 -2.492 1.00 0.00 C ATOM 61 SG CYS A 176 -4.048 -0.174 -2.986 1.00 0.00 S ATOM 0 H CYS A 176 -2.206 3.574 -1.984 1.00 0.00 H new ATOM 0 HA CYS A 176 -3.876 2.323 -4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.024 1.119 -2.858 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -2.988 1.296 -1.405 1.00 0.00 H new ATOM 66 N SER A 177 -5.924 3.352 -3.209 1.00 0.00 N ATOM 67 CA SER A 177 -7.259 3.853 -2.816 1.00 0.00 C ATOM 68 C SER A 177 -8.265 2.685 -2.634 1.00 0.00 C ATOM 69 O SER A 177 -8.727 2.053 -3.591 1.00 0.00 O ATOM 70 CB SER A 177 -7.747 4.856 -3.871 1.00 0.00 C ATOM 71 OG SER A 177 -6.878 5.979 -3.938 1.00 0.00 O ATOM 0 H SER A 177 -5.779 3.363 -4.219 1.00 0.00 H new ATOM 0 HA SER A 177 -7.186 4.358 -1.853 1.00 0.00 H new ATOM 0 HB2 SER A 177 -7.797 4.370 -4.846 1.00 0.00 H new ATOM 0 HB3 SER A 177 -8.757 5.186 -3.627 1.00 0.00 H new ATOM 0 HG SER A 177 -7.205 6.606 -4.617 1.00 0.00 H new ATOM 77 N ASN A 178 -8.554 2.413 -1.344 1.00 0.00 N ATOM 78 CA ASN A 178 -9.516 1.375 -0.831 1.00 0.00 C ATOM 79 C ASN A 178 -9.258 -0.081 -1.358 1.00 0.00 C ATOM 80 O ASN A 178 -9.936 -0.565 -2.275 1.00 0.00 O ATOM 81 CB ASN A 178 -11.018 1.809 -0.917 1.00 0.00 C ATOM 82 CG ASN A 178 -11.428 3.032 -0.073 1.00 0.00 C ATOM 83 OD1 ASN A 178 -11.398 4.165 -0.552 1.00 0.00 O ATOM 84 ND2 ASN A 178 -11.813 2.836 1.180 1.00 0.00 N ATOM 0 H ASN A 178 -8.110 2.927 -0.584 1.00 0.00 H new ATOM 0 HA ASN A 178 -9.289 1.318 0.234 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -11.253 2.020 -1.960 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -11.636 0.963 -0.615 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -12.089 3.629 1.759 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -11.834 1.892 1.565 1.00 0.00 H new ATOM 91 N ASN A 179 -8.216 -0.731 -0.783 1.00 0.00 N ATOM 92 CA ASN A 179 -7.811 -2.128 -1.086 1.00 0.00 C ATOM 93 C ASN A 179 -7.010 -2.555 0.209 1.00 0.00 C ATOM 94 O ASN A 179 -5.816 -2.221 0.232 1.00 0.00 O ATOM 95 CB ASN A 179 -7.037 -2.337 -2.421 1.00 0.00 C ATOM 96 CG ASN A 179 -7.917 -2.228 -3.675 1.00 0.00 C ATOM 97 OD1 ASN A 179 -8.148 -1.134 -4.188 1.00 0.00 O ATOM 98 ND2 ASN A 179 -8.422 -3.339 -4.191 1.00 0.00 N ATOM 0 H ASN A 179 -7.621 -0.290 -0.081 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.676 -2.762 -1.282 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -6.237 -1.599 -2.485 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -6.564 -3.319 -2.405 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -9.010 -3.293 -5.023 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -8.223 -4.240 -3.756 1.00 0.00 H new ATOM 105 N PRO A 180 -7.536 -3.240 1.300 1.00 0.00 N ATOM 106 CA PRO A 180 -6.733 -3.597 2.515 1.00 0.00 C ATOM 107 C PRO A 180 -5.376 -4.350 2.414 1.00 0.00 C ATOM 108 O PRO A 180 -4.527 -4.099 3.276 1.00 0.00 O ATOM 109 CB PRO A 180 -7.729 -4.338 3.421 1.00 0.00 C ATOM 110 CG PRO A 180 -9.085 -3.746 3.063 1.00 0.00 C ATOM 111 CD PRO A 180 -8.978 -3.499 1.563 1.00 0.00 C ATOM 0 HA PRO A 180 -6.330 -2.654 2.885 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.705 -5.413 3.241 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.496 -4.186 4.475 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.898 -4.432 3.300 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -9.277 -2.823 3.610 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.330 -4.362 0.998 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -9.590 -2.649 1.261 1.00 0.00 H new ATOM 119 N THR A 181 -5.178 -5.238 1.411 1.00 0.00 N ATOM 120 CA THR A 181 -3.912 -6.031 1.225 1.00 0.00 C ATOM 121 C THR A 181 -2.723 -5.180 0.651 1.00 0.00 C ATOM 122 O THR A 181 -1.639 -5.254 1.241 1.00 0.00 O ATOM 123 CB THR A 181 -4.162 -7.363 0.433 1.00 0.00 C ATOM 124 OG1 THR A 181 -4.972 -8.469 1.143 1.00 0.00 O ATOM 125 CG2 THR A 181 -2.923 -7.971 0.083 1.00 0.00 C ATOM 0 H THR A 181 -5.884 -5.434 0.701 1.00 0.00 H new ATOM 0 HA THR A 181 -3.587 -6.325 2.223 1.00 0.00 H new ATOM 0 HB THR A 181 -4.756 -7.016 -0.413 1.00 0.00 H new ATOM 0 HG1 THR A 181 -5.060 -9.243 0.548 1.00 0.00 H new ATOM 0 HG21 THR A 181 -3.113 -8.894 -0.466 1.00 0.00 H new ATOM 0 HG22 THR A 181 -2.347 -7.289 -0.542 1.00 0.00 H new ATOM 0 HG23 THR A 181 -2.360 -8.197 0.989 1.00 0.00 H new ATOM 133 N CYS A 182 -2.909 -4.408 -0.449 1.00 0.00 N ATOM 134 CA CYS A 182 -1.852 -3.552 -1.070 1.00 0.00 C ATOM 135 C CYS A 182 -1.074 -2.505 -0.214 1.00 0.00 C ATOM 136 O CYS A 182 0.074 -2.218 -0.568 1.00 0.00 O ATOM 137 CB CYS A 182 -2.484 -2.826 -2.279 1.00 0.00 C ATOM 138 SG CYS A 182 -3.765 -1.681 -1.703 1.00 0.00 S ATOM 0 H CYS A 182 -3.803 -4.358 -0.938 1.00 0.00 H new ATOM 0 HA CYS A 182 -1.068 -4.274 -1.301 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -1.717 -2.282 -2.830 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -2.915 -3.553 -2.967 1.00 0.00 H new ATOM 143 N TRP A 183 -1.693 -1.942 0.849 1.00 0.00 N ATOM 144 CA TRP A 183 -1.092 -0.870 1.700 1.00 0.00 C ATOM 145 C TRP A 183 0.087 -1.261 2.639 1.00 0.00 C ATOM 146 O TRP A 183 1.055 -0.495 2.693 1.00 0.00 O ATOM 147 CB TRP A 183 -2.215 -0.075 2.440 1.00 0.00 C ATOM 148 CG TRP A 183 -1.911 1.425 2.558 1.00 0.00 C ATOM 149 CD1 TRP A 183 -2.306 2.354 1.578 1.00 0.00 C ATOM 150 CD2 TRP A 183 -1.165 2.152 3.477 1.00 0.00 C ATOM 151 NE1 TRP A 183 -1.824 3.639 1.844 1.00 0.00 N ATOM 152 CE2 TRP A 183 -1.123 3.491 3.029 1.00 0.00 C ATOM 153 CE3 TRP A 183 -0.490 1.771 4.652 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -0.410 4.457 3.744 1.00 0.00 C ATOM 155 CZ3 TRP A 183 0.205 2.747 5.349 1.00 0.00 C ATOM 156 CH2 TRP A 183 0.244 4.066 4.903 1.00 0.00 C ATOM 0 H TRP A 183 -2.629 -2.215 1.148 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.581 -0.224 0.986 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.157 -0.208 1.908 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.350 -0.492 3.438 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -2.912 2.103 0.720 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -1.957 4.487 1.294 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -0.513 0.749 5.000 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -0.369 5.481 3.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 0.727 2.479 6.256 1.00 0.00 H new ATOM 0 HH2 TRP A 183 0.795 4.800 5.472 1.00 0.00 H new ATOM 167 N ALA A 184 -0.001 -2.405 3.356 1.00 0.00 N ATOM 168 CA ALA A 184 1.057 -2.880 4.293 1.00 0.00 C ATOM 169 C ALA A 184 2.448 -3.299 3.741 1.00 0.00 C ATOM 170 O ALA A 184 3.400 -3.267 4.529 1.00 0.00 O ATOM 171 CB ALA A 184 0.473 -4.035 5.115 1.00 0.00 C ATOM 0 H ALA A 184 -0.806 -3.029 3.305 1.00 0.00 H new ATOM 0 HA ALA A 184 1.306 -1.984 4.862 1.00 0.00 H new ATOM 0 HB1 ALA A 184 1.227 -4.404 5.811 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -0.395 -3.682 5.673 1.00 0.00 H new ATOM 0 HB3 ALA A 184 0.171 -4.841 4.446 1.00 0.00 H new ATOM 177 N ILE A 185 2.564 -3.702 2.456 1.00 0.00 N ATOM 178 CA ILE A 185 3.853 -4.123 1.810 1.00 0.00 C ATOM 179 C ILE A 185 4.523 -2.859 1.164 1.00 0.00 C ATOM 180 O ILE A 185 4.438 -2.663 -0.054 1.00 0.00 O ATOM 181 CB ILE A 185 3.705 -5.434 0.914 1.00 0.00 C ATOM 182 CG1 ILE A 185 5.084 -6.144 0.572 1.00 0.00 C ATOM 183 CG2 ILE A 185 2.792 -5.281 -0.355 1.00 0.00 C ATOM 184 CD1 ILE A 185 5.119 -7.679 0.377 1.00 0.00 C ATOM 0 H ILE A 185 1.766 -3.749 1.823 1.00 0.00 H new ATOM 0 HA ILE A 185 4.568 -4.482 2.551 1.00 0.00 H new ATOM 0 HB ILE A 185 3.162 -6.110 1.574 1.00 0.00 H new ATOM 0 HG12 ILE A 185 5.469 -5.689 -0.341 1.00 0.00 H new ATOM 0 HG13 ILE A 185 5.785 -5.899 1.370 1.00 0.00 H new ATOM 0 HG21 ILE A 185 2.758 -6.227 -0.895 1.00 0.00 H new ATOM 0 HG22 ILE A 185 1.784 -5.002 -0.047 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.200 -4.507 -1.005 1.00 0.00 H new ATOM 0 HD11 ILE A 185 6.138 -7.994 0.150 1.00 0.00 H new ATOM 0 HD12 ILE A 185 4.783 -8.170 1.290 1.00 0.00 H new ATOM 0 HD13 ILE A 185 4.462 -7.956 -0.447 1.00 0.00 H new ATOM 196 N CYS A 186 5.169 -2.040 2.020 1.00 0.00 N ATOM 197 CA CYS A 186 5.891 -0.807 1.626 1.00 0.00 C ATOM 198 C CYS A 186 7.262 -0.861 2.341 1.00 0.00 C ATOM 199 O CYS A 186 7.320 -0.861 3.579 1.00 0.00 O ATOM 200 CB CYS A 186 5.075 0.430 2.037 1.00 0.00 C ATOM 201 SG CYS A 186 5.930 1.928 1.508 1.00 0.00 S ATOM 0 H CYS A 186 5.205 -2.218 3.024 1.00 0.00 H new ATOM 0 HA CYS A 186 6.034 -0.739 0.547 1.00 0.00 H new ATOM 0 HB2 CYS A 186 4.083 0.388 1.588 1.00 0.00 H new ATOM 0 HB3 CYS A 186 4.935 0.442 3.118 1.00 0.00 H new ATOM 206 N LYS A 187 8.342 -0.928 1.537 1.00 0.00 N ATOM 207 CA LYS A 187 9.744 -0.988 2.026 1.00 0.00 C ATOM 208 C LYS A 187 10.503 0.076 1.216 1.00 0.00 C ATOM 209 O LYS A 187 10.972 1.061 1.827 1.00 0.00 O ATOM 210 CB LYS A 187 10.294 -2.437 1.871 1.00 0.00 C ATOM 211 CG LYS A 187 11.615 -2.754 2.619 1.00 0.00 C ATOM 212 CD LYS A 187 12.132 -4.193 2.403 1.00 0.00 C ATOM 213 CE LYS A 187 13.441 -4.493 3.150 1.00 0.00 C ATOM 214 NZ LYS A 187 13.870 -5.878 2.897 1.00 0.00 N ATOM 215 OXT LYS A 187 10.635 -0.063 -0.021 1.00 0.00 O ATOM 0 H LYS A 187 8.270 -0.942 0.520 1.00 0.00 H new ATOM 0 HA LYS A 187 9.852 -0.768 3.088 1.00 0.00 H new ATOM 0 HB2 LYS A 187 9.529 -3.132 2.218 1.00 0.00 H new ATOM 0 HB3 LYS A 187 10.446 -2.634 0.810 1.00 0.00 H new ATOM 0 HG2 LYS A 187 12.382 -2.051 2.294 1.00 0.00 H new ATOM 0 HG3 LYS A 187 11.464 -2.590 3.686 1.00 0.00 H new ATOM 0 HD2 LYS A 187 11.367 -4.898 2.729 1.00 0.00 H new ATOM 0 HD3 LYS A 187 12.285 -4.359 1.337 1.00 0.00 H new ATOM 0 HE2 LYS A 187 14.218 -3.800 2.828 1.00 0.00 H new ATOM 0 HE3 LYS A 187 13.300 -4.339 4.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 14.756 -6.066 3.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 13.134 -6.535 3.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 14.024 -6.013 1.877 1.00 0.00 H new TER 229 LYS A 187