USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 173 CYS SG : rot 180:sc= 0 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= -0.0136 X(o=-0.014,f=0) USER MOD Single : A 181 THR OG1 : rot 18:sc= 0.208 USER MOD ----------------------------------------------------------------- ATOM 1 N PRO A 172 9.750 3.637 -3.338 1.00 0.00 N ATOM 2 CA PRO A 172 8.435 4.044 -3.874 1.00 0.00 C ATOM 3 C PRO A 172 7.293 3.635 -2.922 1.00 0.00 C ATOM 4 O PRO A 172 7.235 2.470 -2.513 1.00 0.00 O ATOM 5 CB PRO A 172 8.363 3.345 -5.238 1.00 0.00 C ATOM 6 CG PRO A 172 9.813 3.326 -5.709 1.00 0.00 C ATOM 7 CD PRO A 172 10.600 3.103 -4.420 1.00 0.00 C ATOM 0 HA PRO A 172 8.324 5.124 -3.973 1.00 0.00 H new ATOM 0 HB2 PRO A 172 7.957 2.337 -5.151 1.00 0.00 H new ATOM 0 HB3 PRO A 172 7.723 3.888 -5.933 1.00 0.00 H new ATOM 0 HG2 PRO A 172 9.991 2.529 -6.431 1.00 0.00 H new ATOM 0 HG3 PRO A 172 10.091 4.262 -6.193 1.00 0.00 H new ATOM 0 HD2 PRO A 172 10.810 2.044 -4.267 1.00 0.00 H new ATOM 0 HD3 PRO A 172 11.561 3.617 -4.453 1.00 0.00 H new ATOM 16 N CYS A 173 6.411 4.602 -2.600 1.00 0.00 N ATOM 17 CA CYS A 173 5.249 4.393 -1.709 1.00 0.00 C ATOM 18 C CYS A 173 4.011 4.180 -2.609 1.00 0.00 C ATOM 19 O CYS A 173 3.653 5.062 -3.401 1.00 0.00 O ATOM 20 CB CYS A 173 5.091 5.626 -0.809 1.00 0.00 C ATOM 21 SG CYS A 173 3.751 5.367 0.368 1.00 0.00 S ATOM 0 H CYS A 173 6.484 5.556 -2.952 1.00 0.00 H new ATOM 0 HA CYS A 173 5.377 3.523 -1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 173 6.022 5.818 -0.275 1.00 0.00 H new ATOM 0 HB3 CYS A 173 4.885 6.506 -1.418 1.00 0.00 H new ATOM 0 HG CYS A 173 3.629 6.417 1.125 1.00 0.00 H new ATOM 26 N SER A 174 3.396 2.987 -2.481 1.00 0.00 N ATOM 27 CA SER A 174 2.197 2.567 -3.243 1.00 0.00 C ATOM 28 C SER A 174 0.918 3.294 -2.758 1.00 0.00 C ATOM 29 O SER A 174 0.602 3.268 -1.563 1.00 0.00 O ATOM 30 CB SER A 174 2.021 1.048 -3.099 1.00 0.00 C ATOM 31 OG SER A 174 3.140 0.360 -3.645 1.00 0.00 O ATOM 0 H SER A 174 3.724 2.272 -1.832 1.00 0.00 H new ATOM 0 HA SER A 174 2.346 2.835 -4.289 1.00 0.00 H new ATOM 0 HB2 SER A 174 1.906 0.788 -2.047 1.00 0.00 H new ATOM 0 HB3 SER A 174 1.110 0.732 -3.607 1.00 0.00 H new ATOM 0 HG SER A 174 3.012 -0.606 -3.543 1.00 0.00 H new ATOM 37 N ILE A 175 0.228 3.940 -3.714 1.00 0.00 N ATOM 38 CA ILE A 175 -1.046 4.705 -3.503 1.00 0.00 C ATOM 39 C ILE A 175 -2.244 3.710 -3.235 1.00 0.00 C ATOM 40 O ILE A 175 -3.050 3.426 -4.129 1.00 0.00 O ATOM 41 CB ILE A 175 -1.332 5.805 -4.626 1.00 0.00 C ATOM 42 CG1 ILE A 175 -1.506 5.293 -6.121 1.00 0.00 C ATOM 43 CG2 ILE A 175 -0.387 7.049 -4.524 1.00 0.00 C ATOM 44 CD1 ILE A 175 -2.469 6.046 -7.071 1.00 0.00 C ATOM 0 H ILE A 175 0.537 3.954 -4.686 1.00 0.00 H new ATOM 0 HA ILE A 175 -0.928 5.308 -2.602 1.00 0.00 H new ATOM 0 HB ILE A 175 -2.340 6.128 -4.368 1.00 0.00 H new ATOM 0 HG12 ILE A 175 -0.520 5.295 -6.585 1.00 0.00 H new ATOM 0 HG13 ILE A 175 -1.835 4.255 -6.076 1.00 0.00 H new ATOM 0 HG21 ILE A 175 -0.633 7.758 -5.314 1.00 0.00 H new ATOM 0 HG22 ILE A 175 -0.519 7.527 -3.553 1.00 0.00 H new ATOM 0 HG23 ILE A 175 0.649 6.729 -4.633 1.00 0.00 H new ATOM 0 HD11 ILE A 175 -2.466 5.564 -8.049 1.00 0.00 H new ATOM 0 HD12 ILE A 175 -3.478 6.024 -6.658 1.00 0.00 H new ATOM 0 HD13 ILE A 175 -2.142 7.080 -7.176 1.00 0.00 H new ATOM 56 N CYS A 176 -2.292 3.190 -1.991 1.00 0.00 N ATOM 57 CA CYS A 176 -3.315 2.220 -1.525 1.00 0.00 C ATOM 58 C CYS A 176 -4.462 3.021 -0.846 1.00 0.00 C ATOM 59 O CYS A 176 -4.434 3.313 0.358 1.00 0.00 O ATOM 60 CB CYS A 176 -2.627 1.198 -0.600 1.00 0.00 C ATOM 61 SG CYS A 176 -3.632 -0.286 -0.435 1.00 0.00 S ATOM 0 H CYS A 176 -1.614 3.433 -1.269 1.00 0.00 H new ATOM 0 HA CYS A 176 -3.763 1.651 -2.340 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -1.648 0.938 -1.002 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -2.461 1.642 0.381 1.00 0.00 H new ATOM 66 N SER A 177 -5.443 3.395 -1.687 1.00 0.00 N ATOM 67 CA SER A 177 -6.625 4.206 -1.285 1.00 0.00 C ATOM 68 C SER A 177 -7.756 3.378 -0.602 1.00 0.00 C ATOM 69 O SER A 177 -7.992 3.613 0.589 1.00 0.00 O ATOM 70 CB SER A 177 -7.032 5.113 -2.465 1.00 0.00 C ATOM 71 OG SER A 177 -8.112 5.948 -2.074 1.00 0.00 O ATOM 0 H SER A 177 -5.445 3.145 -2.676 1.00 0.00 H new ATOM 0 HA SER A 177 -6.357 4.875 -0.467 1.00 0.00 H new ATOM 0 HB2 SER A 177 -6.184 5.722 -2.778 1.00 0.00 H new ATOM 0 HB3 SER A 177 -7.321 4.504 -3.322 1.00 0.00 H new ATOM 0 HG SER A 177 -8.368 6.524 -2.824 1.00 0.00 H new ATOM 77 N ASN A 178 -8.441 2.445 -1.317 1.00 0.00 N ATOM 78 CA ASN A 178 -9.527 1.580 -0.765 1.00 0.00 C ATOM 79 C ASN A 178 -9.409 0.182 -1.452 1.00 0.00 C ATOM 80 O ASN A 178 -10.060 -0.092 -2.470 1.00 0.00 O ATOM 81 CB ASN A 178 -10.920 2.264 -0.929 1.00 0.00 C ATOM 82 CG ASN A 178 -12.059 1.599 -0.136 1.00 0.00 C ATOM 83 OD1 ASN A 178 -12.278 1.910 1.033 1.00 0.00 O ATOM 84 ND2 ASN A 178 -12.797 0.684 -0.747 1.00 0.00 N ATOM 0 H ASN A 178 -8.255 2.268 -2.304 1.00 0.00 H new ATOM 0 HA ASN A 178 -9.421 1.436 0.310 1.00 0.00 H new ATOM 0 HB2 ASN A 178 -10.838 3.305 -0.617 1.00 0.00 H new ATOM 0 HB3 ASN A 178 -11.186 2.268 -1.986 1.00 0.00 H new ATOM 0 HD21 ASN A 178 -13.559 0.227 -0.247 1.00 0.00 H new ATOM 0 HD22 ASN A 178 -12.603 0.437 -1.717 1.00 0.00 H new ATOM 91 N ASN A 179 -8.512 -0.676 -0.902 1.00 0.00 N ATOM 92 CA ASN A 179 -8.256 -2.064 -1.369 1.00 0.00 C ATOM 93 C ASN A 179 -7.576 -2.744 -0.117 1.00 0.00 C ATOM 94 O ASN A 179 -6.383 -2.443 0.042 1.00 0.00 O ATOM 95 CB ASN A 179 -7.431 -2.169 -2.688 1.00 0.00 C ATOM 96 CG ASN A 179 -7.425 -3.571 -3.313 1.00 0.00 C ATOM 97 OD1 ASN A 179 -8.337 -3.935 -4.054 1.00 0.00 O ATOM 98 ND2 ASN A 179 -6.414 -4.378 -3.033 1.00 0.00 N ATOM 0 H ASN A 179 -7.933 -0.416 -0.103 1.00 0.00 H new ATOM 0 HA ASN A 179 -9.172 -2.571 -1.673 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -7.833 -1.461 -3.413 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -6.403 -1.868 -2.486 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -6.384 -5.316 -3.433 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -5.665 -4.062 -2.417 1.00 0.00 H new ATOM 105 N PRO A 180 -8.189 -3.599 0.794 1.00 0.00 N ATOM 106 CA PRO A 180 -7.450 -4.195 1.950 1.00 0.00 C ATOM 107 C PRO A 180 -6.514 -5.396 1.574 1.00 0.00 C ATOM 108 O PRO A 180 -6.769 -6.561 1.905 1.00 0.00 O ATOM 109 CB PRO A 180 -8.570 -4.491 2.961 1.00 0.00 C ATOM 110 CG PRO A 180 -9.820 -4.749 2.125 1.00 0.00 C ATOM 111 CD PRO A 180 -9.656 -3.796 0.949 1.00 0.00 C ATOM 0 HA PRO A 180 -6.702 -3.526 2.374 1.00 0.00 H new ATOM 0 HB2 PRO A 180 -8.324 -5.357 3.576 1.00 0.00 H new ATOM 0 HB3 PRO A 180 -8.718 -3.650 3.639 1.00 0.00 H new ATOM 0 HG2 PRO A 180 -9.878 -5.787 1.797 1.00 0.00 H new ATOM 0 HG3 PRO A 180 -10.730 -4.541 2.687 1.00 0.00 H new ATOM 0 HD2 PRO A 180 -10.093 -4.214 0.042 1.00 0.00 H new ATOM 0 HD3 PRO A 180 -10.161 -2.849 1.139 1.00 0.00 H new ATOM 119 N THR A 181 -5.420 -5.045 0.866 1.00 0.00 N ATOM 120 CA THR A 181 -4.344 -5.978 0.391 1.00 0.00 C ATOM 121 C THR A 181 -3.029 -5.141 0.190 1.00 0.00 C ATOM 122 O THR A 181 -2.052 -5.462 0.874 1.00 0.00 O ATOM 123 CB THR A 181 -4.689 -6.899 -0.841 1.00 0.00 C ATOM 124 OG1 THR A 181 -5.773 -7.969 -0.623 1.00 0.00 O ATOM 125 CG2 THR A 181 -3.521 -7.598 -1.256 1.00 0.00 C ATOM 0 H THR A 181 -5.244 -4.078 0.594 1.00 0.00 H new ATOM 0 HA THR A 181 -4.214 -6.728 1.171 1.00 0.00 H new ATOM 0 HB THR A 181 -5.080 -6.197 -1.577 1.00 0.00 H new ATOM 0 HG1 THR A 181 -6.296 -7.747 0.175 1.00 0.00 H new ATOM 0 HG21 THR A 181 -3.761 -8.234 -2.108 1.00 0.00 H new ATOM 0 HG22 THR A 181 -2.751 -6.882 -1.544 1.00 0.00 H new ATOM 0 HG23 THR A 181 -3.155 -8.214 -0.435 1.00 0.00 H new ATOM 133 N CYS A 182 -2.999 -4.113 -0.706 1.00 0.00 N ATOM 134 CA CYS A 182 -1.802 -3.262 -0.957 1.00 0.00 C ATOM 135 C CYS A 182 -1.226 -2.352 0.172 1.00 0.00 C ATOM 136 O CYS A 182 -0.133 -1.805 -0.024 1.00 0.00 O ATOM 137 CB CYS A 182 -2.090 -2.434 -2.227 1.00 0.00 C ATOM 138 SG CYS A 182 -3.558 -1.367 -2.124 1.00 0.00 S ATOM 0 H CYS A 182 -3.805 -3.852 -1.274 1.00 0.00 H new ATOM 0 HA CYS A 182 -0.988 -3.981 -1.048 1.00 0.00 H new ATOM 0 HB2 CYS A 182 -1.221 -1.813 -2.444 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -2.212 -3.116 -3.069 1.00 0.00 H new ATOM 143 N TRP A 183 -1.913 -2.218 1.325 1.00 0.00 N ATOM 144 CA TRP A 183 -1.496 -1.321 2.449 1.00 0.00 C ATOM 145 C TRP A 183 -0.238 -1.710 3.277 1.00 0.00 C ATOM 146 O TRP A 183 0.481 -0.789 3.679 1.00 0.00 O ATOM 147 CB TRP A 183 -2.718 -0.998 3.363 1.00 0.00 C ATOM 148 CG TRP A 183 -2.683 0.424 3.950 1.00 0.00 C ATOM 149 CD1 TRP A 183 -3.189 1.544 3.264 1.00 0.00 C ATOM 150 CD2 TRP A 183 -2.102 0.929 5.106 1.00 0.00 C ATOM 151 NE1 TRP A 183 -2.928 2.738 3.943 1.00 0.00 N ATOM 152 CE2 TRP A 183 -2.258 2.332 5.085 1.00 0.00 C ATOM 153 CE3 TRP A 183 -1.415 0.304 6.165 1.00 0.00 C ATOM 154 CZ2 TRP A 183 -1.733 3.122 6.111 1.00 0.00 C ATOM 155 CZ3 TRP A 183 -0.910 1.106 7.177 1.00 0.00 C ATOM 156 CH2 TRP A 183 -1.067 2.491 7.149 1.00 0.00 C ATOM 0 H TRP A 183 -2.777 -2.726 1.514 1.00 0.00 H new ATOM 0 HA TRP A 183 -1.143 -0.426 1.937 1.00 0.00 H new ATOM 0 HB2 TRP A 183 -3.636 -1.123 2.788 1.00 0.00 H new ATOM 0 HB3 TRP A 183 -2.752 -1.719 4.179 1.00 0.00 H new ATOM 0 HD1 TRP A 183 -3.717 1.488 2.324 1.00 0.00 H new ATOM 0 HE1 TRP A 183 -3.174 3.687 3.662 1.00 0.00 H new ATOM 0 HE3 TRP A 183 -1.285 -0.768 6.188 1.00 0.00 H new ATOM 0 HZ2 TRP A 183 -1.844 4.196 6.095 1.00 0.00 H new ATOM 0 HZ3 TRP A 183 -0.385 0.649 8.003 1.00 0.00 H new ATOM 0 HH2 TRP A 183 -0.661 3.085 7.954 1.00 0.00 H new ATOM 167 N ALA A 184 0.011 -3.014 3.530 1.00 0.00 N ATOM 168 CA ALA A 184 1.185 -3.503 4.315 1.00 0.00 C ATOM 169 C ALA A 184 2.635 -3.130 3.888 1.00 0.00 C ATOM 170 O ALA A 184 3.515 -3.175 4.754 1.00 0.00 O ATOM 171 CB ALA A 184 1.075 -5.028 4.421 1.00 0.00 C ATOM 0 H ALA A 184 -0.594 -3.766 3.198 1.00 0.00 H new ATOM 0 HA ALA A 184 1.090 -2.954 5.252 1.00 0.00 H new ATOM 0 HB1 ALA A 184 1.920 -5.415 4.990 1.00 0.00 H new ATOM 0 HB2 ALA A 184 0.146 -5.292 4.927 1.00 0.00 H new ATOM 0 HB3 ALA A 184 1.080 -5.464 3.422 1.00 0.00 H new ATOM 177 N ILE A 185 2.877 -2.782 2.602 1.00 0.00 N ATOM 178 CA ILE A 185 4.226 -2.389 2.053 1.00 0.00 C ATOM 179 C ILE A 185 4.697 -0.966 2.534 1.00 0.00 C ATOM 180 O ILE A 185 5.737 -0.882 3.199 1.00 0.00 O ATOM 181 CB ILE A 185 4.408 -2.782 0.514 1.00 0.00 C ATOM 182 CG1 ILE A 185 5.919 -2.878 0.037 1.00 0.00 C ATOM 183 CG2 ILE A 185 3.526 -1.944 -0.476 1.00 0.00 C ATOM 184 CD1 ILE A 185 6.298 -3.851 -1.107 1.00 0.00 C ATOM 0 H ILE A 185 2.141 -2.761 1.896 1.00 0.00 H new ATOM 0 HA ILE A 185 4.987 -3.017 2.516 1.00 0.00 H new ATOM 0 HB ILE A 185 4.018 -3.799 0.470 1.00 0.00 H new ATOM 0 HG12 ILE A 185 6.229 -1.879 -0.268 1.00 0.00 H new ATOM 0 HG13 ILE A 185 6.519 -3.146 0.906 1.00 0.00 H new ATOM 0 HG21 ILE A 185 3.711 -2.275 -1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 185 2.473 -2.086 -0.234 1.00 0.00 H new ATOM 0 HG23 ILE A 185 3.780 -0.888 -0.385 1.00 0.00 H new ATOM 0 HD11 ILE A 185 7.369 -3.785 -1.301 1.00 0.00 H new ATOM 0 HD12 ILE A 185 6.044 -4.870 -0.817 1.00 0.00 H new ATOM 0 HD13 ILE A 185 5.749 -3.583 -2.010 1.00 0.00 H new