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 -130:sc= 0.399 USER MOD Single : A 177 SER OG : rot 180:sc= 0 USER MOD Single : A 178 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 179 ASN : amide:sc= -4.24! K(o=-4.2!,f=-0.71) 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 9.776 2.817 -1.370 1.00 0.00 N ATOM 2 CA PRO A 172 8.622 3.109 -2.250 1.00 0.00 C ATOM 3 C PRO A 172 7.290 2.709 -1.566 1.00 0.00 C ATOM 4 O PRO A 172 7.212 1.652 -0.925 1.00 0.00 O ATOM 5 CB PRO A 172 8.906 2.324 -3.543 1.00 0.00 C ATOM 6 CG PRO A 172 9.992 1.319 -3.171 1.00 0.00 C ATOM 7 CD PRO A 172 10.795 2.052 -2.105 1.00 0.00 C ATOM 0 HA PRO A 172 8.507 4.171 -2.465 1.00 0.00 H new ATOM 0 HB2 PRO A 172 8.009 1.819 -3.902 1.00 0.00 H new ATOM 0 HB3 PRO A 172 9.240 2.987 -4.341 1.00 0.00 H new ATOM 0 HG2 PRO A 172 9.568 0.391 -2.788 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.609 1.057 -4.030 1.00 0.00 H new ATOM 0 HD2 PRO A 172 11.323 1.357 -1.452 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.546 2.706 -2.548 1.00 0.00 H new ATOM 16 N CYS A 173 6.262 3.562 -1.746 1.00 0.00 N ATOM 17 CA CYS A 173 4.904 3.365 -1.184 1.00 0.00 C ATOM 18 C CYS A 173 3.891 3.565 -2.335 1.00 0.00 C ATOM 19 O CYS A 173 3.863 4.630 -2.967 1.00 0.00 O ATOM 20 CB CYS A 173 4.681 4.377 -0.049 1.00 0.00 C ATOM 21 SG CYS A 173 3.035 4.196 0.671 1.00 0.00 S ATOM 0 H CYS A 173 6.349 4.419 -2.292 1.00 0.00 H new ATOM 0 HA CYS A 173 4.779 2.366 -0.766 1.00 0.00 H new ATOM 0 HB2 CYS A 173 5.437 4.234 0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 173 4.804 5.390 -0.432 1.00 0.00 H new ATOM 26 N SER A 174 3.081 2.516 -2.586 1.00 0.00 N ATOM 27 CA SER A 174 2.026 2.484 -3.626 1.00 0.00 C ATOM 28 C SER A 174 0.797 3.355 -3.247 1.00 0.00 C ATOM 29 O SER A 174 0.382 3.375 -2.083 1.00 0.00 O ATOM 30 CB SER A 174 1.615 1.012 -3.813 1.00 0.00 C ATOM 31 OG SER A 174 0.665 0.898 -4.864 1.00 0.00 O ATOM 0 H SER A 174 3.142 1.645 -2.059 1.00 0.00 H new ATOM 0 HA SER A 174 2.415 2.904 -4.553 1.00 0.00 H new ATOM 0 HB2 SER A 174 2.493 0.407 -4.040 1.00 0.00 H new ATOM 0 HB3 SER A 174 1.192 0.624 -2.886 1.00 0.00 H new ATOM 0 HG SER A 174 -0.100 0.367 -4.558 1.00 0.00 H new ATOM 37 N ILE A 175 0.241 4.042 -4.264 1.00 0.00 N ATOM 38 CA ILE A 175 -0.954 4.939 -4.159 1.00 0.00 C ATOM 39 C ILE A 175 -2.258 4.084 -3.931 1.00 0.00 C ATOM 40 O ILE A 175 -3.003 3.781 -4.870 1.00 0.00 O ATOM 41 CB ILE A 175 -1.033 5.988 -5.356 1.00 0.00 C ATOM 42 CG1 ILE A 175 -1.259 5.489 -6.841 1.00 0.00 C ATOM 43 CG2 ILE A 175 -0.021 7.176 -5.254 1.00 0.00 C ATOM 44 CD1 ILE A 175 -0.207 4.616 -7.571 1.00 0.00 C ATOM 0 H ILE A 175 0.612 3.995 -5.213 1.00 0.00 H new ATOM 0 HA ILE A 175 -0.851 5.570 -3.276 1.00 0.00 H new ATOM 0 HB ILE A 175 -2.029 6.373 -5.137 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -2.195 4.930 -6.848 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -1.414 6.377 -7.454 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -0.148 7.837 -6.111 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -0.205 7.733 -4.335 1.00 0.00 H new ATOM 0 HG23 ILE A 175 0.997 6.787 -5.244 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -0.560 4.386 -8.576 1.00 0.00 H new ATOM 0 HD12 ILE A 175 0.736 5.158 -7.633 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -0.057 3.689 -7.018 1.00 0.00 H new ATOM 56 N CYS A 176 -2.458 3.692 -2.657 1.00 0.00 N ATOM 57 CA CYS A 176 -3.591 2.869 -2.189 1.00 0.00 C ATOM 58 C CYS A 176 -4.153 3.563 -0.928 1.00 0.00 C ATOM 59 O CYS A 176 -3.458 3.689 0.089 1.00 0.00 O ATOM 60 CB CYS A 176 -3.094 1.452 -1.861 1.00 0.00 C ATOM 61 SG CYS A 176 -2.638 0.594 -3.383 1.00 0.00 S ATOM 0 H CYS A 176 -1.818 3.946 -1.904 1.00 0.00 H new ATOM 0 HA CYS A 176 -4.367 2.779 -2.949 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.236 1.504 -1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -3.872 0.896 -1.339 1.00 0.00 H new ATOM 66 N SER A 177 -5.404 4.034 -1.052 1.00 0.00 N ATOM 67 CA SER A 177 -6.158 4.700 0.047 1.00 0.00 C ATOM 68 C SER A 177 -6.852 3.701 1.026 1.00 0.00 C ATOM 69 O SER A 177 -6.608 3.820 2.232 1.00 0.00 O ATOM 70 CB SER A 177 -7.076 5.780 -0.555 1.00 0.00 C ATOM 71 OG SER A 177 -7.740 6.483 0.485 1.00 0.00 O ATOM 0 H SER A 177 -5.934 3.968 -1.921 1.00 0.00 H new ATOM 0 HA SER A 177 -5.454 5.207 0.707 1.00 0.00 H new ATOM 0 HB2 SER A 177 -6.490 6.473 -1.158 1.00 0.00 H new ATOM 0 HB3 SER A 177 -7.807 5.319 -1.219 1.00 0.00 H new ATOM 0 HG SER A 177 -8.321 7.170 0.096 1.00 0.00 H new ATOM 77 N ASN A 178 -7.702 2.757 0.536 1.00 0.00 N ATOM 78 CA ASN A 178 -8.396 1.724 1.352 1.00 0.00 C ATOM 79 C ASN A 178 -8.444 0.455 0.450 1.00 0.00 C ATOM 80 O ASN A 178 -9.339 0.308 -0.393 1.00 0.00 O ATOM 81 CB ASN A 178 -9.794 2.218 1.826 1.00 0.00 C ATOM 82 CG ASN A 178 -10.553 1.329 2.835 1.00 0.00 C ATOM 83 OD1 ASN A 178 -10.103 0.285 3.310 1.00 0.00 O ATOM 84 ND2 ASN A 178 -11.755 1.755 3.184 1.00 0.00 N ATOM 0 H ASN A 178 -7.928 2.693 -0.457 1.00 0.00 H new ATOM 0 HA ASN A 178 -7.873 1.502 2.282 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -9.670 3.205 2.272 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -10.424 2.343 0.946 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -12.313 1.219 3.849 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -12.124 2.620 2.789 1.00 0.00 H new ATOM 91 N ASN A 179 -7.417 -0.418 0.603 1.00 0.00 N ATOM 92 CA ASN A 179 -7.267 -1.692 -0.147 1.00 0.00 C ATOM 93 C ASN A 179 -6.519 -2.653 0.863 1.00 0.00 C ATOM 94 O ASN A 179 -5.287 -2.524 0.903 1.00 0.00 O ATOM 95 CB ASN A 179 -6.572 -1.508 -1.527 1.00 0.00 C ATOM 96 CG ASN A 179 -6.645 -2.744 -2.437 1.00 0.00 C ATOM 97 OD1 ASN A 179 -7.618 -2.934 -3.165 1.00 0.00 O ATOM 98 ND2 ASN A 179 -5.636 -3.603 -2.417 1.00 0.00 N ATOM 0 H ASN A 179 -6.656 -0.254 1.262 1.00 0.00 H new ATOM 0 HA ASN A 179 -8.223 -2.122 -0.446 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.030 -0.663 -2.042 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -5.525 -1.252 -1.363 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -5.661 -4.433 -3.010 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -4.835 -3.434 -1.809 1.00 0.00 H new ATOM 105 N PRO A 180 -7.119 -3.597 1.690 1.00 0.00 N ATOM 106 CA PRO A 180 -6.356 -4.488 2.625 1.00 0.00 C ATOM 107 C PRO A 180 -5.053 -5.219 2.184 1.00 0.00 C ATOM 108 O PRO A 180 -4.199 -5.431 3.051 1.00 0.00 O ATOM 109 CB PRO A 180 -7.422 -5.468 3.134 1.00 0.00 C ATOM 110 CG PRO A 180 -8.712 -4.659 3.147 1.00 0.00 C ATOM 111 CD PRO A 180 -8.579 -3.741 1.937 1.00 0.00 C ATOM 0 HA PRO A 180 -5.888 -3.832 3.359 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.506 -6.337 2.481 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -7.177 -5.839 4.129 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.588 -5.302 3.066 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -8.818 -4.090 4.071 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -9.082 -4.166 1.068 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -9.040 -2.772 2.130 1.00 0.00 H new ATOM 119 N THR A 181 -4.908 -5.586 0.888 1.00 0.00 N ATOM 120 CA THR A 181 -3.692 -6.264 0.333 1.00 0.00 C ATOM 121 C THR A 181 -2.566 -5.215 0.014 1.00 0.00 C ATOM 122 O THR A 181 -1.499 -5.321 0.629 1.00 0.00 O ATOM 123 CB THR A 181 -4.133 -7.215 -0.827 1.00 0.00 C ATOM 124 OG1 THR A 181 -3.114 -8.283 -1.263 1.00 0.00 O ATOM 125 CG2 THR A 181 -4.451 -6.415 -1.957 1.00 0.00 C ATOM 0 H THR A 181 -5.631 -5.423 0.187 1.00 0.00 H new ATOM 0 HA THR A 181 -3.212 -6.915 1.064 1.00 0.00 H new ATOM 0 HB THR A 181 -4.979 -7.776 -0.431 1.00 0.00 H new ATOM 0 HG1 THR A 181 -3.493 -8.820 -1.990 1.00 0.00 H new ATOM 0 HG21 THR A 181 -4.762 -7.057 -2.781 1.00 0.00 H new ATOM 0 HG22 THR A 181 -5.262 -5.732 -1.703 1.00 0.00 H new ATOM 0 HG23 THR A 181 -3.573 -5.841 -2.255 1.00 0.00 H new ATOM 133 N CYS A 182 -2.805 -4.237 -0.897 1.00 0.00 N ATOM 134 CA CYS A 182 -1.835 -3.154 -1.244 1.00 0.00 C ATOM 135 C CYS A 182 -1.375 -2.178 -0.115 1.00 0.00 C ATOM 136 O CYS A 182 -0.292 -1.603 -0.273 1.00 0.00 O ATOM 137 CB CYS A 182 -2.464 -2.353 -2.409 1.00 0.00 C ATOM 138 SG CYS A 182 -1.446 -0.961 -2.967 1.00 0.00 S ATOM 0 H CYS A 182 -3.680 -4.173 -1.417 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.905 -3.665 -1.491 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -2.637 -3.025 -3.249 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -3.438 -1.977 -2.096 1.00 0.00 H new ATOM 143 N TRP A 183 -2.175 -1.981 0.954 1.00 0.00 N ATOM 144 CA TRP A 183 -1.875 -1.018 2.059 1.00 0.00 C ATOM 145 C TRP A 183 -0.711 -1.349 3.037 1.00 0.00 C ATOM 146 O TRP A 183 -0.009 -0.408 3.427 1.00 0.00 O ATOM 147 CB TRP A 183 -3.187 -0.646 2.817 1.00 0.00 C ATOM 148 CG TRP A 183 -3.245 0.829 3.242 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.735 1.840 2.396 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.789 1.484 4.378 1.00 0.00 C ATOM 151 NE1 TRP A 183 -3.589 3.112 2.956 1.00 0.00 N ATOM 152 CE2 TRP A 183 -3.005 2.867 4.187 1.00 0.00 C ATOM 153 CE3 TRP A 183 -2.176 1.014 5.555 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -2.612 3.789 5.160 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -1.800 1.946 6.510 1.00 0.00 C ATOM 156 CH2 TRP A 183 -2.014 3.308 6.317 1.00 0.00 C ATOM 0 H TRP A 183 -3.053 -2.483 1.085 1.00 0.00 H new ATOM 0 HA TRP A 183 -1.465 -0.155 1.534 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -4.042 -0.867 2.179 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -3.278 -1.276 3.702 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -4.173 1.655 1.426 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.851 4.011 2.552 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -2.004 -0.041 5.709 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -2.769 4.848 5.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -1.331 1.608 7.423 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -1.708 4.005 7.083 1.00 0.00 H new ATOM 167 N ALA A 184 -0.523 -2.629 3.424 1.00 0.00 N ATOM 168 CA ALA A 184 0.547 -3.067 4.367 1.00 0.00 C ATOM 169 C ALA A 184 2.048 -2.861 4.007 1.00 0.00 C ATOM 170 O ALA A 184 2.857 -2.852 4.941 1.00 0.00 O ATOM 171 CB ALA A 184 0.308 -4.546 4.686 1.00 0.00 C ATOM 0 H ALA A 184 -1.108 -3.396 3.094 1.00 0.00 H new ATOM 0 HA ALA A 184 0.431 -2.378 5.203 1.00 0.00 H new ATOM 0 HB1 ALA A 184 1.076 -4.898 5.375 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -0.674 -4.665 5.144 1.00 0.00 H new ATOM 0 HB3 ALA A 184 0.352 -5.128 3.766 1.00 0.00 H new ATOM 177 N ILE A 185 2.409 -2.726 2.713 1.00 0.00 N ATOM 178 CA ILE A 185 3.816 -2.515 2.239 1.00 0.00 C ATOM 179 C ILE A 185 3.926 -1.041 1.725 1.00 0.00 C ATOM 180 O ILE A 185 3.791 -0.793 0.522 1.00 0.00 O ATOM 181 CB ILE A 185 4.347 -3.681 1.287 1.00 0.00 C ATOM 182 CG1 ILE A 185 5.910 -3.719 1.040 1.00 0.00 C ATOM 183 CG2 ILE A 185 3.607 -3.824 -0.084 1.00 0.00 C ATOM 184 CD1 ILE A 185 6.826 -4.161 2.203 1.00 0.00 C ATOM 0 H ILE A 185 1.732 -2.759 1.950 1.00 0.00 H new ATOM 0 HA ILE A 185 4.533 -2.610 3.054 1.00 0.00 H new ATOM 0 HB ILE A 185 4.091 -4.546 1.900 1.00 0.00 H new ATOM 0 HG12 ILE A 185 6.097 -4.385 0.198 1.00 0.00 H new ATOM 0 HG13 ILE A 185 6.222 -2.721 0.732 1.00 0.00 H new ATOM 0 HG21 ILE A 185 4.047 -4.645 -0.651 1.00 0.00 H new ATOM 0 HG22 ILE A 185 2.551 -4.030 0.092 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.707 -2.898 -0.650 1.00 0.00 H new ATOM 0 HD11 ILE A 185 7.866 -4.135 1.877 1.00 0.00 H new ATOM 0 HD12 ILE A 185 6.693 -3.485 3.048 1.00 0.00 H new ATOM 0 HD13 ILE A 185 6.566 -5.175 2.505 1.00 0.00 H new ATOM 196 N CYS A 186 4.161 -0.109 2.671 1.00 0.00 N ATOM 197 CA CYS A 186 4.304 1.342 2.410 1.00 0.00 C ATOM 198 C CYS A 186 5.600 1.797 3.120 1.00 0.00 C ATOM 199 O CYS A 186 5.707 1.698 4.350 1.00 0.00 O ATOM 200 CB CYS A 186 3.066 2.067 2.955 1.00 0.00 C ATOM 201 SG CYS A 186 3.166 3.840 2.636 1.00 0.00 S ATOM 0 H CYS A 186 4.259 -0.346 3.658 1.00 0.00 H new ATOM 0 HA CYS A 186 4.374 1.571 1.347 1.00 0.00 H new ATOM 0 HB2 CYS A 186 2.168 1.660 2.491 1.00 0.00 H new ATOM 0 HB3 CYS A 186 2.979 1.891 4.027 1.00 0.00 H new ATOM 206 N LYS A 187 6.575 2.269 2.316 1.00 0.00 N ATOM 207 CA LYS A 187 7.895 2.752 2.799 1.00 0.00 C ATOM 208 C LYS A 187 8.113 4.109 2.107 1.00 0.00 C ATOM 209 O LYS A 187 8.165 5.134 2.820 1.00 0.00 O ATOM 210 CB LYS A 187 8.989 1.689 2.497 1.00 0.00 C ATOM 211 CG LYS A 187 10.355 1.875 3.217 1.00 0.00 C ATOM 212 CD LYS A 187 11.450 0.813 2.945 1.00 0.00 C ATOM 213 CE LYS A 187 12.301 1.003 1.671 1.00 0.00 C ATOM 214 NZ LYS A 187 13.314 -0.058 1.556 1.00 0.00 N ATOM 215 OXT LYS A 187 8.234 4.156 0.862 1.00 0.00 O ATOM 0 H LYS A 187 6.472 2.328 1.303 1.00 0.00 H new ATOM 0 HA LYS A 187 7.943 2.893 3.879 1.00 0.00 H new ATOM 0 HB2 LYS A 187 8.594 0.708 2.762 1.00 0.00 H new ATOM 0 HB3 LYS A 187 9.168 1.680 1.422 1.00 0.00 H new ATOM 0 HG2 LYS A 187 10.754 2.850 2.938 1.00 0.00 H new ATOM 0 HG3 LYS A 187 10.170 1.902 4.291 1.00 0.00 H new ATOM 0 HD2 LYS A 187 12.122 0.791 3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 187 10.970 -0.164 2.891 1.00 0.00 H new ATOM 0 HE2 LYS A 187 11.656 0.993 0.792 1.00 0.00 H new ATOM 0 HE3 LYS A 187 12.789 1.977 1.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 13.875 0.089 0.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 13.941 -0.030 2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 12.843 -0.984 1.509 1.00 0.00 H new TER 229 LYS A 187