USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=4 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 Set 1.1: A 177 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 178 ASN : amide:sc= -0.0139 X(o=-0.014,f=0) USER MOD Single : A 174 SER OG : rot 180:sc= 0 USER MOD Single : A 179 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 181 THR OG1 : rot 180:sc= 0 USER MOD Single : A 187 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 5.352 5.441 -4.624 1.00 0.00 N ATOM 2 CA PRO A 172 5.271 4.023 -4.221 1.00 0.00 C ATOM 3 C PRO A 172 5.664 3.840 -2.741 1.00 0.00 C ATOM 4 O PRO A 172 6.721 4.333 -2.330 1.00 0.00 O ATOM 5 CB PRO A 172 6.225 3.313 -5.190 1.00 0.00 C ATOM 6 CG PRO A 172 6.104 4.126 -6.475 1.00 0.00 C ATOM 7 CD PRO A 172 5.944 5.558 -5.970 1.00 0.00 C ATOM 0 HA PRO A 172 4.263 3.613 -4.281 1.00 0.00 H new ATOM 0 HB2 PRO A 172 7.248 3.308 -4.814 1.00 0.00 H new ATOM 0 HB3 PRO A 172 5.938 2.273 -5.345 1.00 0.00 H new ATOM 0 HG2 PRO A 172 6.987 4.018 -7.104 1.00 0.00 H new ATOM 0 HG3 PRO A 172 5.247 3.811 -7.071 1.00 0.00 H new ATOM 0 HD2 PRO A 172 6.906 6.070 -5.932 1.00 0.00 H new ATOM 0 HD3 PRO A 172 5.301 6.137 -6.632 1.00 0.00 H new ATOM 16 N CYS A 173 4.808 3.129 -1.980 1.00 0.00 N ATOM 17 CA CYS A 173 5.021 2.845 -0.544 1.00 0.00 C ATOM 18 C CYS A 173 5.600 1.417 -0.442 1.00 0.00 C ATOM 19 O CYS A 173 4.946 0.447 -0.847 1.00 0.00 O ATOM 20 CB CYS A 173 3.688 2.962 0.208 1.00 0.00 C ATOM 21 SG CYS A 173 3.088 4.661 0.167 1.00 0.00 S ATOM 0 H CYS A 173 3.943 2.732 -2.346 1.00 0.00 H new ATOM 0 HA CYS A 173 5.713 3.557 -0.094 1.00 0.00 H new ATOM 0 HB2 CYS A 173 2.950 2.298 -0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 173 3.817 2.640 1.241 1.00 0.00 H new ATOM 26 N SER A 174 6.843 1.326 0.074 1.00 0.00 N ATOM 27 CA SER A 174 7.580 0.040 0.252 1.00 0.00 C ATOM 28 C SER A 174 7.057 -0.913 1.372 1.00 0.00 C ATOM 29 O SER A 174 6.883 -2.101 1.077 1.00 0.00 O ATOM 30 CB SER A 174 9.090 0.341 0.331 1.00 0.00 C ATOM 31 OG SER A 174 9.830 -0.872 0.358 1.00 0.00 O ATOM 0 H SER A 174 7.373 2.141 0.383 1.00 0.00 H new ATOM 0 HA SER A 174 7.375 -0.566 -0.631 1.00 0.00 H new ATOM 0 HB2 SER A 174 9.394 0.942 -0.526 1.00 0.00 H new ATOM 0 HB3 SER A 174 9.305 0.927 1.224 1.00 0.00 H new ATOM 0 HG SER A 174 10.788 -0.670 0.407 1.00 0.00 H new ATOM 37 N ILE A 175 6.838 -0.419 2.617 1.00 0.00 N ATOM 38 CA ILE A 175 6.320 -1.219 3.783 1.00 0.00 C ATOM 39 C ILE A 175 4.790 -1.557 3.644 1.00 0.00 C ATOM 40 O ILE A 175 3.947 -0.997 4.356 1.00 0.00 O ATOM 41 CB ILE A 175 6.792 -0.638 5.190 1.00 0.00 C ATOM 42 CG1 ILE A 175 6.791 -1.649 6.402 1.00 0.00 C ATOM 43 CG2 ILE A 175 6.272 0.785 5.580 1.00 0.00 C ATOM 44 CD1 ILE A 175 5.485 -2.256 6.985 1.00 0.00 C ATOM 0 H ILE A 175 7.015 0.557 2.854 1.00 0.00 H new ATOM 0 HA ILE A 175 6.798 -2.198 3.754 1.00 0.00 H new ATOM 0 HB ILE A 175 7.846 -0.478 4.965 1.00 0.00 H new ATOM 0 HG12 ILE A 175 7.420 -2.489 6.107 1.00 0.00 H new ATOM 0 HG13 ILE A 175 7.296 -1.147 7.227 1.00 0.00 H new ATOM 0 HG21 ILE A 175 6.666 1.061 6.558 1.00 0.00 H new ATOM 0 HG22 ILE A 175 6.604 1.510 4.837 1.00 0.00 H new ATOM 0 HG23 ILE A 175 5.183 0.777 5.617 1.00 0.00 H new ATOM 0 HD11 ILE A 175 5.731 -2.923 7.812 1.00 0.00 H new ATOM 0 HD12 ILE A 175 4.840 -1.454 7.345 1.00 0.00 H new ATOM 0 HD13 ILE A 175 4.966 -2.818 6.208 1.00 0.00 H new ATOM 56 N CYS A 176 4.480 -2.467 2.693 1.00 0.00 N ATOM 57 CA CYS A 176 3.108 -2.960 2.399 1.00 0.00 C ATOM 58 C CYS A 176 3.303 -4.440 1.982 1.00 0.00 C ATOM 59 O CYS A 176 3.718 -4.741 0.853 1.00 0.00 O ATOM 60 CB CYS A 176 2.410 -2.119 1.310 1.00 0.00 C ATOM 61 SG CYS A 176 0.648 -2.495 1.216 1.00 0.00 S ATOM 0 H CYS A 176 5.189 -2.890 2.094 1.00 0.00 H new ATOM 0 HA CYS A 176 2.447 -2.873 3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 176 2.546 -1.059 1.524 1.00 0.00 H new ATOM 0 HB3 CYS A 176 2.877 -2.312 0.344 1.00 0.00 H new ATOM 66 N SER A 177 3.061 -5.340 2.954 1.00 0.00 N ATOM 67 CA SER A 177 3.183 -6.810 2.799 1.00 0.00 C ATOM 68 C SER A 177 1.989 -7.425 3.554 1.00 0.00 C ATOM 69 O SER A 177 1.834 -7.245 4.770 1.00 0.00 O ATOM 70 CB SER A 177 4.510 -7.317 3.376 1.00 0.00 C ATOM 71 OG SER A 177 4.627 -8.718 3.175 1.00 0.00 O ATOM 0 H SER A 177 2.769 -5.064 3.891 1.00 0.00 H new ATOM 0 HA SER A 177 3.174 -7.093 1.746 1.00 0.00 H new ATOM 0 HB2 SER A 177 5.343 -6.802 2.898 1.00 0.00 H new ATOM 0 HB3 SER A 177 4.563 -7.089 4.441 1.00 0.00 H new ATOM 0 HG SER A 177 5.478 -9.032 3.545 1.00 0.00 H new ATOM 77 N ASN A 178 1.136 -8.136 2.788 1.00 0.00 N ATOM 78 CA ASN A 178 -0.122 -8.815 3.259 1.00 0.00 C ATOM 79 C ASN A 178 -1.109 -7.929 4.107 1.00 0.00 C ATOM 80 O ASN A 178 -1.326 -8.164 5.303 1.00 0.00 O ATOM 81 CB ASN A 178 0.143 -10.252 3.799 1.00 0.00 C ATOM 82 CG ASN A 178 0.913 -10.342 5.129 1.00 0.00 C ATOM 83 OD1 ASN A 178 2.143 -10.324 5.146 1.00 0.00 O ATOM 84 ND2 ASN A 178 0.222 -10.441 6.252 1.00 0.00 N ATOM 0 H ASN A 178 1.295 -8.267 1.789 1.00 0.00 H new ATOM 0 HA ASN A 178 -0.718 -8.959 2.358 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -0.816 -10.755 3.923 1.00 0.00 H new ATOM 0 HB3 ASN A 178 0.698 -10.806 3.042 1.00 0.00 H new ATOM 0 HD21 ASN A 178 0.708 -10.504 7.146 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -0.798 -10.455 6.224 1.00 0.00 H new ATOM 91 N ASN A 179 -1.644 -6.866 3.454 1.00 0.00 N ATOM 92 CA ASN A 179 -2.594 -5.891 4.040 1.00 0.00 C ATOM 93 C ASN A 179 -3.330 -5.286 2.782 1.00 0.00 C ATOM 94 O ASN A 179 -2.653 -4.487 2.117 1.00 0.00 O ATOM 95 CB ASN A 179 -1.935 -4.814 4.956 1.00 0.00 C ATOM 96 CG ASN A 179 -2.880 -3.903 5.762 1.00 0.00 C ATOM 97 OD1 ASN A 179 -4.110 -3.997 5.747 1.00 0.00 O ATOM 98 ND2 ASN A 179 -2.292 -2.983 6.507 1.00 0.00 N ATOM 0 H ASN A 179 -1.420 -6.660 2.481 1.00 0.00 H new ATOM 0 HA ASN A 179 -3.282 -6.370 4.737 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -1.277 -5.325 5.659 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.305 -4.180 4.333 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -2.855 -2.348 7.072 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -1.275 -2.908 6.517 1.00 0.00 H new ATOM 105 N PRO A 180 -4.619 -5.583 2.358 1.00 0.00 N ATOM 106 CA PRO A 180 -5.251 -4.953 1.153 1.00 0.00 C ATOM 107 C PRO A 180 -5.391 -3.402 1.078 1.00 0.00 C ATOM 108 O PRO A 180 -5.417 -2.888 -0.045 1.00 0.00 O ATOM 109 CB PRO A 180 -6.598 -5.681 1.006 1.00 0.00 C ATOM 110 CG PRO A 180 -6.902 -6.226 2.395 1.00 0.00 C ATOM 111 CD PRO A 180 -5.529 -6.601 2.940 1.00 0.00 C ATOM 0 HA PRO A 180 -4.563 -5.081 0.318 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -7.380 -5.001 0.669 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -6.535 -6.484 0.272 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -7.392 -5.480 3.020 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -7.566 -7.090 2.351 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -5.512 -6.575 4.030 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -5.243 -7.609 2.641 1.00 0.00 H new ATOM 119 N THR A 181 -5.480 -2.691 2.226 1.00 0.00 N ATOM 120 CA THR A 181 -5.611 -1.198 2.293 1.00 0.00 C ATOM 121 C THR A 181 -4.366 -0.374 1.824 1.00 0.00 C ATOM 122 O THR A 181 -4.539 0.471 0.938 1.00 0.00 O ATOM 123 CB THR A 181 -6.257 -0.698 3.623 1.00 0.00 C ATOM 124 OG1 THR A 181 -5.501 -0.881 4.960 1.00 0.00 O ATOM 125 CG2 THR A 181 -7.533 -1.307 3.758 1.00 0.00 C ATOM 0 H THR A 181 -5.464 -3.132 3.146 1.00 0.00 H new ATOM 0 HA THR A 181 -6.334 -0.969 1.510 1.00 0.00 H new ATOM 0 HB THR A 181 -6.262 0.384 3.489 1.00 0.00 H new ATOM 0 HG1 THR A 181 -6.039 -0.515 5.693 1.00 0.00 H new ATOM 0 HG21 THR A 181 -8.001 -0.970 4.683 1.00 0.00 H new ATOM 0 HG22 THR A 181 -8.160 -1.029 2.911 1.00 0.00 H new ATOM 0 HG23 THR A 181 -7.418 -2.391 3.784 1.00 0.00 H new ATOM 133 N CYS A 182 -3.159 -0.616 2.396 1.00 0.00 N ATOM 134 CA CYS A 182 -1.914 0.122 2.026 1.00 0.00 C ATOM 135 C CYS A 182 -1.393 0.102 0.564 1.00 0.00 C ATOM 136 O CYS A 182 -0.722 1.068 0.188 1.00 0.00 O ATOM 137 CB CYS A 182 -0.777 -0.260 2.989 1.00 0.00 C ATOM 138 SG CYS A 182 -0.313 -2.012 2.916 1.00 0.00 S ATOM 0 H CYS A 182 -3.017 -1.320 3.120 1.00 0.00 H new ATOM 0 HA CYS A 182 -2.245 1.156 2.119 1.00 0.00 H new ATOM 0 HB2 CYS A 182 0.099 0.348 2.762 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -1.079 -0.016 4.008 1.00 0.00 H new ATOM 143 N TRP A 183 -1.669 -0.965 -0.214 1.00 0.00 N ATOM 144 CA TRP A 183 -1.187 -1.125 -1.621 1.00 0.00 C ATOM 145 C TRP A 183 -1.887 -0.225 -2.687 1.00 0.00 C ATOM 146 O TRP A 183 -1.180 0.520 -3.376 1.00 0.00 O ATOM 147 CB TRP A 183 -1.070 -2.638 -1.998 1.00 0.00 C ATOM 148 CG TRP A 183 0.136 -2.965 -2.890 1.00 0.00 C ATOM 149 CD1 TRP A 183 1.411 -3.244 -2.364 1.00 0.00 C ATOM 150 CD2 TRP A 183 0.289 -2.996 -4.270 1.00 0.00 C ATOM 151 NE1 TRP A 183 2.364 -3.439 -3.371 1.00 0.00 N ATOM 152 CE2 TRP A 183 1.644 -3.285 -4.543 1.00 0.00 C ATOM 153 CE3 TRP A 183 -0.621 -2.780 -5.322 1.00 0.00 C ATOM 154 CZ2 TRP A 183 2.103 -3.359 -5.860 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -0.145 -2.864 -6.621 1.00 0.00 C ATOM 156 CH2 TRP A 183 1.192 -3.148 -6.886 1.00 0.00 C ATOM 0 H TRP A 183 -2.235 -1.750 0.109 1.00 0.00 H new ATOM 0 HA TRP A 183 -0.178 -0.713 -1.645 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -1.003 -3.226 -1.083 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -1.982 -2.947 -2.509 1.00 0.00 H new ATOM 0 HD1 TRP A 183 1.629 -3.301 -1.308 1.00 0.00 H new ATOM 0 HE1 TRP A 183 3.357 -3.646 -3.266 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.659 -2.556 -5.123 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 3.139 -3.575 -6.075 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -0.825 -2.706 -7.445 1.00 0.00 H new ATOM 0 HH2 TRP A 183 1.527 -3.205 -7.911 1.00 0.00 H new ATOM 167 N ALA A 184 -3.233 -0.303 -2.814 1.00 0.00 N ATOM 168 CA ALA A 184 -4.028 0.495 -3.790 1.00 0.00 C ATOM 169 C ALA A 184 -4.188 2.022 -3.550 1.00 0.00 C ATOM 170 O ALA A 184 -4.223 2.749 -4.548 1.00 0.00 O ATOM 171 CB ALA A 184 -5.392 -0.185 -3.968 1.00 0.00 C ATOM 0 H ALA A 184 -3.805 -0.923 -2.241 1.00 0.00 H new ATOM 0 HA ALA A 184 -3.427 0.490 -4.699 1.00 0.00 H new ATOM 0 HB1 ALA A 184 -5.992 0.383 -4.679 1.00 0.00 H new ATOM 0 HB2 ALA A 184 -5.247 -1.198 -4.343 1.00 0.00 H new ATOM 0 HB3 ALA A 184 -5.907 -0.223 -3.008 1.00 0.00 H new ATOM 177 N ILE A 185 -4.303 2.495 -2.285 1.00 0.00 N ATOM 178 CA ILE A 185 -4.479 3.936 -1.924 1.00 0.00 C ATOM 179 C ILE A 185 -3.607 4.187 -0.656 1.00 0.00 C ATOM 180 O ILE A 185 -4.092 3.999 0.466 1.00 0.00 O ATOM 181 CB ILE A 185 -6.002 4.414 -1.881 1.00 0.00 C ATOM 182 CG1 ILE A 185 -6.236 5.978 -1.870 1.00 0.00 C ATOM 183 CG2 ILE A 185 -6.898 3.746 -0.786 1.00 0.00 C ATOM 184 CD1 ILE A 185 -5.965 6.769 -3.170 1.00 0.00 C ATOM 0 H ILE A 185 -4.277 1.882 -1.470 1.00 0.00 H new ATOM 0 HA ILE A 185 -4.115 4.597 -2.711 1.00 0.00 H new ATOM 0 HB ILE A 185 -6.334 4.040 -2.849 1.00 0.00 H new ATOM 0 HG12 ILE A 185 -7.272 6.157 -1.582 1.00 0.00 H new ATOM 0 HG13 ILE A 185 -5.609 6.402 -1.086 1.00 0.00 H new ATOM 0 HG21 ILE A 185 -7.910 4.146 -0.850 1.00 0.00 H new ATOM 0 HG22 ILE A 185 -6.923 2.668 -0.944 1.00 0.00 H new ATOM 0 HG23 ILE A 185 -6.486 3.958 0.201 1.00 0.00 H new ATOM 0 HD11 ILE A 185 -6.171 7.826 -3.002 1.00 0.00 H new ATOM 0 HD12 ILE A 185 -4.922 6.644 -3.461 1.00 0.00 H new ATOM 0 HD13 ILE A 185 -6.611 6.395 -3.965 1.00 0.00 H new ATOM 196 N CYS A 186 -2.344 4.598 -0.883 1.00 0.00 N ATOM 197 CA CYS A 186 -1.360 4.899 0.178 1.00 0.00 C ATOM 198 C CYS A 186 -1.432 6.419 0.468 1.00 0.00 C ATOM 199 O CYS A 186 -1.072 7.241 -0.386 1.00 0.00 O ATOM 200 CB CYS A 186 0.029 4.461 -0.312 1.00 0.00 C ATOM 201 SG CYS A 186 1.260 4.745 0.974 1.00 0.00 S ATOM 0 H CYS A 186 -1.972 4.733 -1.823 1.00 0.00 H new ATOM 0 HA CYS A 186 -1.569 4.362 1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 186 0.011 3.405 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 186 0.297 5.016 -1.211 1.00 0.00 H new ATOM 206 N LYS A 187 -1.944 6.749 1.667 1.00 0.00 N ATOM 207 CA LYS A 187 -2.108 8.150 2.145 1.00 0.00 C ATOM 208 C LYS A 187 -1.711 8.161 3.626 1.00 0.00 C ATOM 209 O LYS A 187 -0.751 8.882 3.974 1.00 0.00 O ATOM 210 CB LYS A 187 -3.551 8.706 1.937 1.00 0.00 C ATOM 211 CG LYS A 187 -4.011 9.063 0.490 1.00 0.00 C ATOM 212 CD LYS A 187 -3.515 10.396 -0.146 1.00 0.00 C ATOM 213 CE LYS A 187 -4.223 11.713 0.252 1.00 0.00 C ATOM 214 NZ LYS A 187 -3.797 12.219 1.572 1.00 0.00 N ATOM 215 OXT LYS A 187 -2.345 7.457 4.445 1.00 0.00 O ATOM 0 H LYS A 187 -2.260 6.053 2.342 1.00 0.00 H new ATOM 0 HA LYS A 187 -1.471 8.812 1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 187 -4.250 7.970 2.335 1.00 0.00 H new ATOM 0 HB3 LYS A 187 -3.651 9.603 2.547 1.00 0.00 H new ATOM 0 HG2 LYS A 187 -3.701 8.249 -0.165 1.00 0.00 H new ATOM 0 HG3 LYS A 187 -5.101 9.080 0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 187 -2.457 10.503 0.093 1.00 0.00 H new ATOM 0 HD3 LYS A 187 -3.589 10.294 -1.229 1.00 0.00 H new ATOM 0 HE2 LYS A 187 -4.021 12.471 -0.505 1.00 0.00 H new ATOM 0 HE3 LYS A 187 -5.301 11.552 0.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 187 -4.068 13.219 1.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 187 -4.258 11.665 2.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 187 -2.765 12.130 1.661 1.00 0.00 H new TER 229 LYS A 187