USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 83 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 177 HIS :FLIP no HE2:sc= 0.0792 F(o=-0.56,f=0.079) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0136 X(o=-0.014,f=-0.075) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 12.729 -0.635 0.163 1.00 0.00 N ATOM 50 CA VAL A 176 11.596 -1.503 -0.111 1.00 0.00 C ATOM 51 C VAL A 176 10.458 -1.171 0.856 1.00 0.00 C ATOM 52 O VAL A 176 9.319 -0.975 0.436 1.00 0.00 O ATOM 53 CB VAL A 176 12.032 -2.969 -0.041 1.00 0.00 C ATOM 54 CG1 VAL A 176 10.864 -3.868 0.371 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.634 -3.426 -1.371 1.00 0.00 C ATOM 0 HA VAL A 176 11.222 -1.336 -1.121 1.00 0.00 H new ATOM 0 HB VAL A 176 12.805 -3.053 0.722 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.200 -4.904 0.413 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.500 -3.564 1.352 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.060 -3.777 -0.359 1.00 0.00 H new ATOM 0 HG21 VAL A 176 12.935 -4.471 -1.294 1.00 0.00 H new ATOM 0 HG22 VAL A 176 11.892 -3.320 -2.162 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.505 -2.814 -1.606 1.00 0.00 H new ATOM 65 N HIS A 177 10.806 -1.118 2.133 1.00 0.00 N ATOM 66 CA HIS A 177 9.828 -0.812 3.163 1.00 0.00 C ATOM 67 C HIS A 177 9.003 0.405 2.743 1.00 0.00 C ATOM 68 O HIS A 177 7.836 0.526 3.112 1.00 0.00 O ATOM 69 CB HIS A 177 10.509 -0.627 4.521 1.00 0.00 C ATOM 70 CG HIS A 177 9.562 -0.686 5.696 1.00 0.00 C ATOM 71 ND1 HIS A 177 8.200 -0.744 5.741 1.00 0.00 N flip ATOM 72 CD2 HIS A 177 9.997 -0.688 7.010 1.00 0.00 C flip ATOM 73 CE1 HIS A 177 7.823 -0.782 7.013 1.00 0.00 C flip ATOM 74 NE2 HIS A 177 8.936 -0.746 7.801 1.00 0.00 N flip ATOM 0 H HIS A 177 11.752 -1.282 2.478 1.00 0.00 H new ATOM 0 HA HIS A 177 9.141 -1.651 3.277 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.270 -1.398 4.642 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.024 0.334 4.530 1.00 0.00 H new ATOM 0 HD1 HIS A 177 7.577 -0.756 4.934 1.00 0.00 H new ATOM 0 HD2 HIS A 177 11.026 -0.649 7.335 1.00 0.00 H new ATOM 0 HE1 HIS A 177 6.804 -0.833 7.366 1.00 0.00 H new ATOM 83 N ASP A 178 9.642 1.277 1.975 1.00 0.00 N ATOM 84 CA ASP A 178 8.981 2.481 1.501 1.00 0.00 C ATOM 85 C ASP A 178 8.007 2.115 0.380 1.00 0.00 C ATOM 86 O ASP A 178 6.875 2.596 0.354 1.00 0.00 O ATOM 87 CB ASP A 178 9.995 3.480 0.939 1.00 0.00 C ATOM 88 CG ASP A 178 9.602 4.952 1.086 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.399 5.238 0.900 1.00 0.00 O ATOM 90 OD2 ASP A 178 10.512 5.755 1.379 1.00 0.00 O ATOM 0 H ASP A 178 10.610 1.173 1.670 1.00 0.00 H new ATOM 0 HA ASP A 178 8.458 2.933 2.344 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.952 3.323 1.438 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.148 3.264 -0.118 1.00 0.00 H new ATOM 95 N CYS A 179 8.483 1.266 -0.520 1.00 0.00 N ATOM 96 CA CYS A 179 7.667 0.829 -1.641 1.00 0.00 C ATOM 97 C CYS A 179 6.479 0.037 -1.092 1.00 0.00 C ATOM 98 O CYS A 179 5.351 0.205 -1.551 1.00 0.00 O ATOM 99 CB CYS A 179 8.480 0.013 -2.647 1.00 0.00 C ATOM 100 SG CYS A 179 8.161 0.616 -4.346 1.00 0.00 S ATOM 0 H CYS A 179 9.422 0.869 -0.496 1.00 0.00 H new ATOM 0 HA CYS A 179 7.301 1.698 -2.188 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.543 0.092 -2.418 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.215 -1.042 -2.571 1.00 0.00 H new ATOM 0 HG CYS A 179 8.858 -0.082 -5.192 1.00 0.00 H new ATOM 106 N VAL A 180 6.774 -0.809 -0.116 1.00 0.00 N ATOM 107 CA VAL A 180 5.743 -1.628 0.500 1.00 0.00 C ATOM 108 C VAL A 180 4.541 -0.750 0.849 1.00 0.00 C ATOM 109 O VAL A 180 3.510 -0.809 0.181 1.00 0.00 O ATOM 110 CB VAL A 180 6.317 -2.364 1.713 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.289 -2.441 2.844 1.00 0.00 C ATOM 112 CG2 VAL A 180 6.810 -3.760 1.324 1.00 0.00 C ATOM 0 H VAL A 180 7.711 -0.945 0.263 1.00 0.00 H new ATOM 0 HA VAL A 180 5.396 -2.393 -0.195 1.00 0.00 H new ATOM 0 HB VAL A 180 7.173 -1.795 2.076 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.722 -2.969 3.694 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.007 -1.433 3.148 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.405 -2.976 2.497 1.00 0.00 H new ATOM 0 HG21 VAL A 180 7.213 -4.262 2.204 1.00 0.00 H new ATOM 0 HG22 VAL A 180 5.979 -4.341 0.924 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.589 -3.673 0.567 1.00 0.00 H new ATOM 122 N ASN A 181 4.712 0.047 1.894 1.00 0.00 N ATOM 123 CA ASN A 181 3.653 0.936 2.339 1.00 0.00 C ATOM 124 C ASN A 181 3.117 1.723 1.141 1.00 0.00 C ATOM 125 O ASN A 181 1.906 1.833 0.959 1.00 0.00 O ATOM 126 CB ASN A 181 4.174 1.941 3.369 1.00 0.00 C ATOM 127 CG ASN A 181 3.096 2.276 4.401 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.993 2.683 4.076 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.476 2.084 5.661 1.00 0.00 N ATOM 0 H ASN A 181 5.569 0.095 2.445 1.00 0.00 H new ATOM 0 HA ASN A 181 2.870 0.328 2.792 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.049 1.531 3.872 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.495 2.852 2.864 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.829 2.280 6.424 1.00 0.00 H new ATOM 0 HD22 ASN A 181 4.415 1.741 5.864 1.00 0.00 H new ATOM 136 N ILE A 182 4.045 2.249 0.356 1.00 0.00 N ATOM 137 CA ILE A 182 3.681 3.022 -0.819 1.00 0.00 C ATOM 138 C ILE A 182 2.705 2.211 -1.674 1.00 0.00 C ATOM 139 O ILE A 182 1.862 2.780 -2.368 1.00 0.00 O ATOM 140 CB ILE A 182 4.933 3.472 -1.574 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.666 4.577 -0.812 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.590 3.892 -3.005 1.00 0.00 C ATOM 143 CD1 ILE A 182 5.119 5.956 -1.186 1.00 0.00 C ATOM 0 H ILE A 182 5.049 2.155 0.511 1.00 0.00 H new ATOM 0 HA ILE A 182 3.167 3.938 -0.528 1.00 0.00 H new ATOM 0 HB ILE A 182 5.613 2.623 -1.642 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.558 4.417 0.261 1.00 0.00 H new ATOM 0 HG13 ILE A 182 6.732 4.532 -1.035 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.498 4.207 -3.519 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.147 3.049 -3.535 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.881 4.719 -2.981 1.00 0.00 H new ATOM 0 HD11 ILE A 182 5.657 6.724 -0.630 1.00 0.00 H new ATOM 0 HD12 ILE A 182 5.251 6.122 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 182 4.058 6.006 -0.939 1.00 0.00 H new ATOM 155 N THR A 183 2.852 0.897 -1.599 1.00 0.00 N ATOM 156 CA THR A 183 1.993 0.003 -2.357 1.00 0.00 C ATOM 157 C THR A 183 0.714 -0.300 -1.575 1.00 0.00 C ATOM 158 O THR A 183 -0.366 -0.390 -2.156 1.00 0.00 O ATOM 159 CB THR A 183 2.803 -1.247 -2.705 1.00 0.00 C ATOM 160 OG1 THR A 183 2.446 -1.529 -4.056 1.00 0.00 O ATOM 161 CG2 THR A 183 2.335 -2.482 -1.932 1.00 0.00 C ATOM 0 H THR A 183 3.553 0.429 -1.025 1.00 0.00 H new ATOM 0 HA THR A 183 1.664 0.465 -3.288 1.00 0.00 H new ATOM 0 HB THR A 183 3.857 -1.065 -2.496 1.00 0.00 H new ATOM 0 HG1 THR A 183 2.928 -2.325 -4.362 1.00 0.00 H new ATOM 0 HG21 THR A 183 2.943 -3.341 -2.216 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.439 -2.302 -0.862 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.290 -2.684 -2.167 1.00 0.00 H new ATOM 169 N ILE A 184 0.878 -0.448 -0.269 1.00 0.00 N ATOM 170 CA ILE A 184 -0.251 -0.738 0.599 1.00 0.00 C ATOM 171 C ILE A 184 -1.105 0.521 0.756 1.00 0.00 C ATOM 172 O ILE A 184 -2.240 0.451 1.224 1.00 0.00 O ATOM 173 CB ILE A 184 0.232 -1.324 1.927 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.743 -2.383 2.447 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.480 -0.218 2.956 1.00 0.00 C ATOM 176 CD1 ILE A 184 -0.051 -3.330 3.429 1.00 0.00 C ATOM 0 H ILE A 184 1.776 -0.373 0.210 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.889 -1.501 0.153 1.00 0.00 H new ATOM 0 HB ILE A 184 1.186 -1.823 1.754 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.586 -1.897 2.938 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.147 -2.953 1.610 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.823 -0.661 3.891 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.240 0.466 2.579 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.446 0.330 3.132 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -0.766 -4.073 3.783 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.776 -3.833 2.928 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.330 -2.760 4.276 1.00 0.00 H new ATOM 188 N LYS A 185 -0.526 1.644 0.356 1.00 0.00 N ATOM 189 CA LYS A 185 -1.220 2.917 0.447 1.00 0.00 C ATOM 190 C LYS A 185 -2.699 2.711 0.115 1.00 0.00 C ATOM 191 O LYS A 185 -3.564 2.914 0.966 1.00 0.00 O ATOM 192 CB LYS A 185 -0.532 3.966 -0.430 1.00 0.00 C ATOM 193 CG LYS A 185 -0.909 5.381 0.012 1.00 0.00 C ATOM 194 CD LYS A 185 -0.102 5.807 1.240 1.00 0.00 C ATOM 195 CE LYS A 185 1.252 6.389 0.832 1.00 0.00 C ATOM 196 NZ LYS A 185 1.514 7.651 1.559 1.00 0.00 N ATOM 0 H LYS A 185 0.416 1.698 -0.032 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.173 3.305 1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.549 3.840 -0.374 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.817 3.818 -1.472 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -0.731 6.080 -0.805 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.974 5.423 0.240 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -0.663 6.548 1.809 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.050 4.949 1.895 1.00 0.00 H new ATOM 0 HE2 LYS A 185 2.043 5.669 1.044 1.00 0.00 H new ATOM 0 HE3 LYS A 185 1.267 6.572 -0.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 2.437 8.033 1.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 0.769 8.341 1.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 1.520 7.467 2.583 1.00 0.00 H new