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 X(o=0,f=0) 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 5.952 6.141 -2.740 1.00 0.00 N ATOM 2 CA PRO A 172 5.848 4.669 -2.788 1.00 0.00 C ATOM 3 C PRO A 172 5.710 4.072 -1.373 1.00 0.00 C ATOM 4 O PRO A 172 6.513 4.408 -0.493 1.00 0.00 O ATOM 5 CB PRO A 172 7.135 4.234 -3.501 1.00 0.00 C ATOM 6 CG PRO A 172 7.407 5.374 -4.476 1.00 0.00 C ATOM 7 CD PRO A 172 6.968 6.613 -3.701 1.00 0.00 C ATOM 0 HA PRO A 172 4.961 4.316 -3.313 1.00 0.00 H new ATOM 0 HB2 PRO A 172 7.958 4.102 -2.798 1.00 0.00 H new ATOM 0 HB3 PRO A 172 7.004 3.285 -4.020 1.00 0.00 H new ATOM 0 HG2 PRO A 172 8.460 5.425 -4.752 1.00 0.00 H new ATOM 0 HG3 PRO A 172 6.841 5.256 -5.400 1.00 0.00 H new ATOM 0 HD2 PRO A 172 7.812 7.072 -3.186 1.00 0.00 H new ATOM 0 HD3 PRO A 172 6.554 7.368 -4.370 1.00 0.00 H new ATOM 16 N CYS A 173 4.704 3.193 -1.191 1.00 0.00 N ATOM 17 CA CYS A 173 4.421 2.518 0.096 1.00 0.00 C ATOM 18 C CYS A 173 5.055 1.108 0.008 1.00 0.00 C ATOM 19 O CYS A 173 4.549 0.232 -0.707 1.00 0.00 O ATOM 20 CB CYS A 173 2.900 2.469 0.321 1.00 0.00 C ATOM 21 SG CYS A 173 2.207 4.124 0.517 1.00 0.00 S ATOM 0 H CYS A 173 4.060 2.928 -1.936 1.00 0.00 H new ATOM 0 HA CYS A 173 4.845 3.050 0.948 1.00 0.00 H new ATOM 0 HB2 CYS A 173 2.422 1.971 -0.523 1.00 0.00 H new ATOM 0 HB3 CYS A 173 2.681 1.874 1.208 1.00 0.00 H new ATOM 26 N SER A 174 6.201 0.937 0.700 1.00 0.00 N ATOM 27 CA SER A 174 6.969 -0.343 0.738 1.00 0.00 C ATOM 28 C SER A 174 6.307 -1.496 1.558 1.00 0.00 C ATOM 29 O SER A 174 6.041 -2.547 0.966 1.00 0.00 O ATOM 30 CB SER A 174 8.447 -0.048 1.073 1.00 0.00 C ATOM 31 OG SER A 174 9.026 0.792 0.084 1.00 0.00 O ATOM 0 H SER A 174 6.628 1.680 1.253 1.00 0.00 H new ATOM 0 HA SER A 174 6.942 -0.776 -0.262 1.00 0.00 H new ATOM 0 HB2 SER A 174 8.516 0.431 2.050 1.00 0.00 H new ATOM 0 HB3 SER A 174 9.005 -0.982 1.136 1.00 0.00 H new ATOM 0 HG SER A 174 9.962 0.970 0.313 1.00 0.00 H new ATOM 37 N ILE A 175 6.055 -1.308 2.878 1.00 0.00 N ATOM 38 CA ILE A 175 5.411 -2.312 3.787 1.00 0.00 C ATOM 39 C ILE A 175 3.862 -2.447 3.519 1.00 0.00 C ATOM 40 O ILE A 175 3.037 -2.054 4.355 1.00 0.00 O ATOM 41 CB ILE A 175 5.833 -2.095 5.309 1.00 0.00 C ATOM 42 CG1 ILE A 175 5.362 -0.794 6.074 1.00 0.00 C ATOM 43 CG2 ILE A 175 7.288 -2.539 5.665 1.00 0.00 C ATOM 44 CD1 ILE A 175 5.867 0.613 5.664 1.00 0.00 C ATOM 0 H ILE A 175 6.295 -0.440 3.357 1.00 0.00 H new ATOM 0 HA ILE A 175 5.805 -3.298 3.542 1.00 0.00 H new ATOM 0 HB ILE A 175 5.160 -2.829 5.752 1.00 0.00 H new ATOM 0 HG12 ILE A 175 4.274 -0.769 6.017 1.00 0.00 H new ATOM 0 HG13 ILE A 175 5.623 -0.931 7.123 1.00 0.00 H new ATOM 0 HG21 ILE A 175 7.478 -2.351 6.722 1.00 0.00 H new ATOM 0 HG22 ILE A 175 7.404 -3.603 5.460 1.00 0.00 H new ATOM 0 HG23 ILE A 175 7.999 -1.973 5.062 1.00 0.00 H new ATOM 0 HD11 ILE A 175 5.422 1.364 6.317 1.00 0.00 H new ATOM 0 HD12 ILE A 175 6.953 0.651 5.755 1.00 0.00 H new ATOM 0 HD13 ILE A 175 5.582 0.815 4.631 1.00 0.00 H new ATOM 56 N CYS A 176 3.495 -2.996 2.334 1.00 0.00 N ATOM 57 CA CYS A 176 2.084 -3.219 1.905 1.00 0.00 C ATOM 58 C CYS A 176 2.038 -4.587 1.164 1.00 0.00 C ATOM 59 O CYS A 176 2.239 -4.675 -0.055 1.00 0.00 O ATOM 60 CB CYS A 176 1.576 -2.033 1.053 1.00 0.00 C ATOM 61 SG CYS A 176 1.575 -0.527 2.057 1.00 0.00 S ATOM 0 H CYS A 176 4.176 -3.301 1.639 1.00 0.00 H new ATOM 0 HA CYS A 176 1.406 -3.262 2.758 1.00 0.00 H new ATOM 0 HB2 CYS A 176 2.213 -1.900 0.179 1.00 0.00 H new ATOM 0 HB3 CYS A 176 0.571 -2.239 0.686 1.00 0.00 H new ATOM 66 N SER A 177 1.834 -5.673 1.953 1.00 0.00 N ATOM 67 CA SER A 177 1.752 -7.091 1.465 1.00 0.00 C ATOM 68 C SER A 177 0.803 -8.006 2.304 1.00 0.00 C ATOM 69 O SER A 177 -0.062 -8.642 1.693 1.00 0.00 O ATOM 70 CB SER A 177 3.144 -7.742 1.249 1.00 0.00 C ATOM 71 OG SER A 177 3.909 -6.958 0.345 1.00 0.00 O ATOM 0 H SER A 177 1.719 -5.596 2.964 1.00 0.00 H new ATOM 0 HA SER A 177 1.285 -7.008 0.484 1.00 0.00 H new ATOM 0 HB2 SER A 177 3.667 -7.828 2.202 1.00 0.00 H new ATOM 0 HB3 SER A 177 3.026 -8.752 0.858 1.00 0.00 H new ATOM 0 HG SER A 177 4.787 -7.373 0.214 1.00 0.00 H new ATOM 77 N ASN A 178 0.959 -8.081 3.652 1.00 0.00 N ATOM 78 CA ASN A 178 0.123 -8.930 4.555 1.00 0.00 C ATOM 79 C ASN A 178 -1.308 -8.362 4.844 1.00 0.00 C ATOM 80 O ASN A 178 -2.253 -9.154 4.755 1.00 0.00 O ATOM 81 CB ASN A 178 0.954 -9.273 5.826 1.00 0.00 C ATOM 82 CG ASN A 178 0.409 -10.434 6.677 1.00 0.00 C ATOM 83 OD1 ASN A 178 0.733 -11.597 6.440 1.00 0.00 O ATOM 84 ND2 ASN A 178 -0.418 -10.148 7.671 1.00 0.00 N ATOM 0 H ASN A 178 1.674 -7.551 4.151 1.00 0.00 H new ATOM 0 HA ASN A 178 -0.112 -9.859 4.036 1.00 0.00 H new ATOM 0 HB2 ASN A 178 1.972 -9.516 5.520 1.00 0.00 H new ATOM 0 HB3 ASN A 178 1.013 -8.383 6.452 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -0.795 -10.897 8.252 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -0.678 -9.179 7.856 1.00 0.00 H new ATOM 91 N ASN A 179 -1.460 -7.061 5.204 1.00 0.00 N ATOM 92 CA ASN A 179 -2.762 -6.415 5.478 1.00 0.00 C ATOM 93 C ASN A 179 -3.056 -5.607 4.155 1.00 0.00 C ATOM 94 O ASN A 179 -2.659 -4.434 4.138 1.00 0.00 O ATOM 95 CB ASN A 179 -2.684 -5.641 6.817 1.00 0.00 C ATOM 96 CG ASN A 179 -4.026 -5.025 7.249 1.00 0.00 C ATOM 97 OD1 ASN A 179 -4.378 -3.928 6.822 1.00 0.00 O ATOM 98 ND2 ASN A 179 -4.795 -5.702 8.090 1.00 0.00 N ATOM 0 H ASN A 179 -0.669 -6.427 5.312 1.00 0.00 H new ATOM 0 HA ASN A 179 -3.612 -7.072 5.660 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.335 -6.316 7.598 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.942 -4.848 6.726 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -5.689 -5.313 8.389 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -4.493 -6.612 8.438 1.00 0.00 H new ATOM 105 N PRO A 180 -3.716 -6.123 3.043 1.00 0.00 N ATOM 106 CA PRO A 180 -3.953 -5.342 1.796 1.00 0.00 C ATOM 107 C PRO A 180 -4.986 -4.183 1.976 1.00 0.00 C ATOM 108 O PRO A 180 -6.205 -4.365 1.866 1.00 0.00 O ATOM 109 CB PRO A 180 -4.337 -6.404 0.746 1.00 0.00 C ATOM 110 CG PRO A 180 -4.876 -7.585 1.547 1.00 0.00 C ATOM 111 CD PRO A 180 -4.026 -7.558 2.810 1.00 0.00 C ATOM 0 HA PRO A 180 -3.070 -4.788 1.477 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -5.089 -6.021 0.056 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -3.474 -6.696 0.148 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -5.936 -7.470 1.772 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -4.765 -8.524 1.006 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -4.564 -7.987 3.656 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -3.114 -8.142 2.683 1.00 0.00 H new ATOM 119 N THR A 181 -4.421 -3.005 2.300 1.00 0.00 N ATOM 120 CA THR A 181 -5.167 -1.723 2.513 1.00 0.00 C ATOM 121 C THR A 181 -4.302 -0.561 1.909 1.00 0.00 C ATOM 122 O THR A 181 -4.799 0.075 0.972 1.00 0.00 O ATOM 123 CB THR A 181 -5.656 -1.493 3.989 1.00 0.00 C ATOM 124 OG1 THR A 181 -6.786 -2.412 4.495 1.00 0.00 O ATOM 125 CG2 THR A 181 -6.135 -0.160 4.126 1.00 0.00 C ATOM 0 H THR A 181 -3.414 -2.902 2.427 1.00 0.00 H new ATOM 0 HA THR A 181 -6.118 -1.763 1.982 1.00 0.00 H new ATOM 0 HB THR A 181 -4.774 -1.719 4.588 1.00 0.00 H new ATOM 0 HG1 THR A 181 -7.006 -2.180 5.421 1.00 0.00 H new ATOM 0 HG21 THR A 181 -6.475 0.001 5.149 1.00 0.00 H new ATOM 0 HG22 THR A 181 -5.332 0.541 3.895 1.00 0.00 H new ATOM 0 HG23 THR A 181 -6.965 0.001 3.439 1.00 0.00 H new ATOM 133 N CYS A 182 -3.062 -0.286 2.407 1.00 0.00 N ATOM 134 CA CYS A 182 -2.168 0.775 1.857 1.00 0.00 C ATOM 135 C CYS A 182 -1.587 0.623 0.416 1.00 0.00 C ATOM 136 O CYS A 182 -1.002 1.592 -0.084 1.00 0.00 O ATOM 137 CB CYS A 182 -1.050 1.024 2.881 1.00 0.00 C ATOM 138 SG CYS A 182 -0.036 -0.431 3.249 1.00 0.00 S ATOM 0 H CYS A 182 -2.657 -0.790 3.196 1.00 0.00 H new ATOM 0 HA CYS A 182 -2.830 1.629 1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -0.403 1.818 2.509 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -1.496 1.385 3.808 1.00 0.00 H new ATOM 143 N TRP A 183 -1.771 -0.542 -0.242 1.00 0.00 N ATOM 144 CA TRP A 183 -1.267 -0.826 -1.622 1.00 0.00 C ATOM 145 C TRP A 183 -1.984 -0.048 -2.777 1.00 0.00 C ATOM 146 O TRP A 183 -1.269 0.545 -3.593 1.00 0.00 O ATOM 147 CB TRP A 183 -1.197 -2.368 -1.839 1.00 0.00 C ATOM 148 CG TRP A 183 -0.191 -2.811 -2.910 1.00 0.00 C ATOM 149 CD1 TRP A 183 1.162 -3.053 -2.626 1.00 0.00 C ATOM 150 CD2 TRP A 183 -0.329 -3.037 -4.274 1.00 0.00 C ATOM 151 NE1 TRP A 183 1.883 -3.421 -3.765 1.00 0.00 N ATOM 152 CE2 TRP A 183 0.938 -3.406 -4.775 1.00 0.00 C ATOM 153 CE3 TRP A 183 -1.439 -2.951 -5.135 1.00 0.00 C ATOM 154 CZ2 TRP A 183 1.111 -3.689 -6.132 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -1.245 -3.238 -6.478 1.00 0.00 C ATOM 156 CH2 TRP A 183 0.007 -3.600 -6.967 1.00 0.00 C ATOM 0 H TRP A 183 -2.278 -1.327 0.167 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.258 -0.418 -1.683 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -0.937 -2.844 -0.894 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.187 -2.729 -2.116 1.00 0.00 H new ATOM 0 HD1 TRP A 183 1.596 -2.965 -1.641 1.00 0.00 H new ATOM 0 HE1 TRP A 183 2.875 -3.648 -3.835 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -2.413 -2.670 -4.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 2.079 -3.970 -6.521 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -2.082 -3.179 -7.158 1.00 0.00 H new ATOM 0 HH2 TRP A 183 0.121 -3.816 -8.019 1.00 0.00 H new ATOM 167 N ALA A 184 -3.337 -0.060 -2.841 1.00 0.00 N ATOM 168 CA ALA A 184 -4.127 0.646 -3.888 1.00 0.00 C ATOM 169 C ALA A 184 -4.182 2.199 -3.870 1.00 0.00 C ATOM 170 O ALA A 184 -4.319 2.770 -4.958 1.00 0.00 O ATOM 171 CB ALA A 184 -5.545 0.062 -3.890 1.00 0.00 C ATOM 0 H ALA A 184 -3.917 -0.560 -2.167 1.00 0.00 H new ATOM 0 HA ALA A 184 -3.573 0.460 -4.808 1.00 0.00 H new ATOM 0 HB1 ALA A 184 -6.144 0.564 -4.650 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -5.499 -1.005 -4.110 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -6.001 0.211 -2.911 1.00 0.00 H new ATOM 177 N ILE A 185 -4.095 2.858 -2.694 1.00 0.00 N ATOM 178 CA ILE A 185 -4.147 4.336 -2.541 1.00 0.00 C ATOM 179 C ILE A 185 -2.972 4.692 -1.572 1.00 0.00 C ATOM 180 O ILE A 185 -3.149 4.679 -0.347 1.00 0.00 O ATOM 181 CB ILE A 185 -5.579 4.877 -2.111 1.00 0.00 C ATOM 182 CG1 ILE A 185 -6.230 4.452 -0.731 1.00 0.00 C ATOM 183 CG2 ILE A 185 -6.610 4.945 -3.283 1.00 0.00 C ATOM 184 CD1 ILE A 185 -6.610 2.980 -0.437 1.00 0.00 C ATOM 0 H ILE A 185 -3.984 2.371 -1.804 1.00 0.00 H new ATOM 0 HA ILE A 185 -4.009 4.851 -3.492 1.00 0.00 H new ATOM 0 HB ILE A 185 -5.274 5.889 -1.844 1.00 0.00 H new ATOM 0 HG12 ILE A 185 -5.542 4.765 0.054 1.00 0.00 H new ATOM 0 HG13 ILE A 185 -7.138 5.044 -0.613 1.00 0.00 H new ATOM 0 HG21 ILE A 185 -7.561 5.324 -2.909 1.00 0.00 H new ATOM 0 HG22 ILE A 185 -6.234 5.611 -4.060 1.00 0.00 H new ATOM 0 HG23 ILE A 185 -6.754 3.948 -3.699 1.00 0.00 H new ATOM 0 HD11 ILE A 185 -7.040 2.908 0.562 1.00 0.00 H new ATOM 0 HD12 ILE A 185 -7.339 2.639 -1.172 1.00 0.00 H new ATOM 0 HD13 ILE A 185 -5.718 2.356 -0.494 1.00 0.00 H new ATOM 196 N CYS A 186 -1.784 4.975 -2.151 1.00 0.00 N ATOM 197 CA CYS A 186 -0.557 5.337 -1.409 1.00 0.00 C ATOM 198 C CYS A 186 -0.477 6.882 -1.388 1.00 0.00 C ATOM 199 O CYS A 186 -0.304 7.518 -2.437 1.00 0.00 O ATOM 200 CB CYS A 186 0.644 4.693 -2.119 1.00 0.00 C ATOM 201 SG CYS A 186 2.173 5.074 -1.245 1.00 0.00 S ATOM 0 H CYS A 186 -1.649 4.958 -3.162 1.00 0.00 H new ATOM 0 HA CYS A 186 -0.561 4.975 -0.381 1.00 0.00 H new ATOM 0 HB2 CYS A 186 0.507 3.613 -2.170 1.00 0.00 H new ATOM 0 HB3 CYS A 186 0.705 5.056 -3.145 1.00 0.00 H new ATOM 206 N LYS A 187 -0.648 7.450 -0.180 1.00 0.00 N ATOM 207 CA LYS A 187 -0.612 8.915 0.066 1.00 0.00 C ATOM 208 C LYS A 187 0.299 9.123 1.285 1.00 0.00 C ATOM 209 O LYS A 187 -0.030 8.645 2.394 1.00 0.00 O ATOM 210 CB LYS A 187 -2.059 9.466 0.262 1.00 0.00 C ATOM 211 CG LYS A 187 -2.294 11.003 0.215 1.00 0.00 C ATOM 212 CD LYS A 187 -2.003 11.768 1.528 1.00 0.00 C ATOM 213 CE LYS A 187 -2.256 13.280 1.436 1.00 0.00 C ATOM 214 NZ LYS A 187 -1.954 13.927 2.722 1.00 0.00 N ATOM 215 OXT LYS A 187 1.355 9.774 1.127 1.00 0.00 O ATOM 0 H LYS A 187 -0.817 6.905 0.665 1.00 0.00 H new ATOM 0 HA LYS A 187 -0.210 9.473 -0.780 1.00 0.00 H new ATOM 0 HB2 LYS A 187 -2.690 9.013 -0.503 1.00 0.00 H new ATOM 0 HB3 LYS A 187 -2.420 9.107 1.226 1.00 0.00 H new ATOM 0 HG2 LYS A 187 -1.670 11.423 -0.574 1.00 0.00 H new ATOM 0 HG3 LYS A 187 -3.331 11.185 -0.067 1.00 0.00 H new ATOM 0 HD2 LYS A 187 -2.622 11.354 2.323 1.00 0.00 H new ATOM 0 HD3 LYS A 187 -0.964 11.600 1.812 1.00 0.00 H new ATOM 0 HE2 LYS A 187 -1.637 13.712 0.650 1.00 0.00 H new ATOM 0 HE3 LYS A 187 -3.295 13.466 1.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 -2.129 14.949 2.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 -2.562 13.526 3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 -0.956 13.764 2.967 1.00 0.00 H new TER 229 LYS A 187