USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=4 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 173 CYS SG : rot 180:sc= -0.33 USER MOD Single : A 174 SER OG : rot 180:sc= 0 USER MOD Single : A 175 THR OG1 : rot 180:sc= 0 USER MOD Single : A 179 ASN : amide:sc= 0 K(o=0,f=-1.5!) USER MOD Single : A 184 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 31 N CYS A 173 -0.453 -0.441 1.456 1.00 0.00 N ATOM 32 CA CYS A 173 -1.462 0.412 0.753 1.00 0.00 C ATOM 33 C CYS A 173 -2.893 0.469 1.399 1.00 0.00 C ATOM 34 O CYS A 173 -3.545 1.515 1.333 1.00 0.00 O ATOM 35 CB CYS A 173 -1.421 -0.025 -0.717 1.00 0.00 C ATOM 36 SG CYS A 173 -0.477 1.038 -1.812 1.00 0.00 S ATOM 0 HA CYS A 173 -1.192 1.463 0.852 1.00 0.00 H new ATOM 0 HB2 CYS A 173 -1.005 -1.031 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 173 -2.444 -0.084 -1.089 1.00 0.00 H new ATOM 0 HG CYS A 173 -0.518 0.561 -3.021 1.00 0.00 H new ATOM 41 N SER A 174 -3.344 -0.614 2.065 1.00 0.00 N ATOM 42 CA SER A 174 -4.561 -0.600 2.937 1.00 0.00 C ATOM 43 C SER A 174 -4.606 0.396 4.147 1.00 0.00 C ATOM 44 O SER A 174 -5.637 0.520 4.813 1.00 0.00 O ATOM 45 CB SER A 174 -4.784 -2.040 3.453 1.00 0.00 C ATOM 46 OG SER A 174 -3.683 -2.521 4.236 1.00 0.00 O ATOM 0 H SER A 174 -2.885 -1.524 2.021 1.00 0.00 H new ATOM 0 HA SER A 174 -5.352 -0.222 2.290 1.00 0.00 H new ATOM 0 HB2 SER A 174 -5.693 -2.070 4.054 1.00 0.00 H new ATOM 0 HB3 SER A 174 -4.940 -2.706 2.604 1.00 0.00 H new ATOM 0 HG SER A 174 -3.872 -3.433 4.540 1.00 0.00 H new ATOM 52 N THR A 175 -3.503 1.095 4.421 1.00 0.00 N ATOM 53 CA THR A 175 -3.397 2.139 5.479 1.00 0.00 C ATOM 54 C THR A 175 -3.172 3.600 4.930 1.00 0.00 C ATOM 55 O THR A 175 -3.342 4.562 5.681 1.00 0.00 O ATOM 56 CB THR A 175 -2.302 1.717 6.507 1.00 0.00 C ATOM 57 OG1 THR A 175 -0.996 1.786 5.937 1.00 0.00 O ATOM 58 CG2 THR A 175 -2.488 0.299 7.087 1.00 0.00 C ATOM 0 H THR A 175 -2.631 0.959 3.910 1.00 0.00 H new ATOM 0 HA THR A 175 -4.364 2.195 5.978 1.00 0.00 H new ATOM 0 HB THR A 175 -2.413 2.433 7.321 1.00 0.00 H new ATOM 0 HG1 THR A 175 -0.332 1.517 6.606 1.00 0.00 H new ATOM 0 HG21 THR A 175 -1.685 0.086 7.792 1.00 0.00 H new ATOM 0 HG22 THR A 175 -3.447 0.239 7.601 1.00 0.00 H new ATOM 0 HG23 THR A 175 -2.464 -0.431 6.278 1.00 0.00 H new ATOM 66 N CYS A 176 -2.794 3.784 3.645 1.00 0.00 N ATOM 67 CA CYS A 176 -2.614 5.106 3.003 1.00 0.00 C ATOM 68 C CYS A 176 -3.951 5.815 2.590 1.00 0.00 C ATOM 69 O CYS A 176 -4.055 7.037 2.702 1.00 0.00 O ATOM 70 CB CYS A 176 -1.624 4.774 1.863 1.00 0.00 C ATOM 71 SG CYS A 176 -0.072 4.201 2.579 1.00 0.00 S ATOM 0 H CYS A 176 -2.602 3.005 3.015 1.00 0.00 H new ATOM 0 HA CYS A 176 -2.223 5.875 3.669 1.00 0.00 H new ATOM 0 HB2 CYS A 176 -2.044 4.007 1.212 1.00 0.00 H new ATOM 0 HB3 CYS A 176 -1.451 5.656 1.246 1.00 0.00 H new ATOM 76 N GLU A 177 -4.952 5.056 2.101 1.00 0.00 N ATOM 77 CA GLU A 177 -6.339 5.527 1.815 1.00 0.00 C ATOM 78 C GLU A 177 -6.536 6.793 0.927 1.00 0.00 C ATOM 79 O GLU A 177 -7.324 7.699 1.213 1.00 0.00 O ATOM 80 CB GLU A 177 -7.164 5.521 3.150 1.00 0.00 C ATOM 81 CG GLU A 177 -8.041 4.267 3.400 1.00 0.00 C ATOM 82 CD GLU A 177 -7.279 2.960 3.577 1.00 0.00 C ATOM 83 OE1 GLU A 177 -6.861 2.285 2.641 1.00 0.00 O ATOM 84 OE2 GLU A 177 -7.114 2.630 4.885 1.00 0.00 O ATOM 0 H GLU A 177 -4.823 4.068 1.885 1.00 0.00 H new ATOM 0 HA GLU A 177 -6.749 4.798 1.116 1.00 0.00 H new ATOM 0 HB2 GLU A 177 -6.470 5.627 3.984 1.00 0.00 H new ATOM 0 HB3 GLU A 177 -7.809 6.399 3.159 1.00 0.00 H new ATOM 0 HG2 GLU A 177 -8.645 4.439 4.291 1.00 0.00 H new ATOM 0 HG3 GLU A 177 -8.731 4.155 2.564 1.00 0.00 H new ATOM 92 N GLY A 178 -5.842 6.792 -0.214 1.00 0.00 N ATOM 93 CA GLY A 178 -5.855 7.943 -1.138 1.00 0.00 C ATOM 94 C GLY A 178 -4.744 9.005 -0.974 1.00 0.00 C ATOM 95 O GLY A 178 -4.747 9.993 -1.710 1.00 0.00 O ATOM 0 H GLY A 178 -5.263 6.012 -0.525 1.00 0.00 H new ATOM 0 HA2 GLY A 178 -5.803 7.557 -2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 178 -6.817 8.445 -1.036 1.00 0.00 H new ATOM 99 N ASN A 179 -3.779 8.808 -0.054 1.00 0.00 N ATOM 100 CA ASN A 179 -2.611 9.692 0.085 1.00 0.00 C ATOM 101 C ASN A 179 -1.577 9.132 -0.873 1.00 0.00 C ATOM 102 O ASN A 179 -0.960 8.084 -0.649 1.00 0.00 O ATOM 103 CB ASN A 179 -2.044 9.613 1.514 1.00 0.00 C ATOM 104 CG ASN A 179 -1.139 10.781 1.868 1.00 0.00 C ATOM 105 OD1 ASN A 179 0.033 10.825 1.513 1.00 0.00 O ATOM 106 ND2 ASN A 179 -1.661 11.771 2.534 1.00 0.00 N ATOM 0 H ASN A 179 -3.789 8.034 0.610 1.00 0.00 H new ATOM 0 HA ASN A 179 -2.871 10.730 -0.121 1.00 0.00 H new ATOM 0 HB2 ASN A 179 -2.871 9.575 2.224 1.00 0.00 H new ATOM 0 HB3 ASN A 179 -1.486 8.683 1.625 1.00 0.00 H new ATOM 0 HD21 ASN A 179 -1.094 12.587 2.762 1.00 0.00 H new ATOM 0 HD22 ASN A 179 -2.637 11.730 2.827 1.00 0.00 H new ATOM 113 N LEU A 180 -1.384 9.857 -1.948 1.00 0.00 N ATOM 114 CA LEU A 180 -0.559 9.348 -3.032 1.00 0.00 C ATOM 115 C LEU A 180 0.968 9.129 -2.780 1.00 0.00 C ATOM 116 O LEU A 180 1.596 8.321 -3.453 1.00 0.00 O ATOM 117 CB LEU A 180 -0.929 10.248 -4.213 1.00 0.00 C ATOM 118 CG LEU A 180 -2.121 9.831 -5.084 1.00 0.00 C ATOM 119 CD1 LEU A 180 -2.507 10.952 -6.061 1.00 0.00 C ATOM 120 CD2 LEU A 180 -1.888 8.526 -5.867 1.00 0.00 C ATOM 0 H LEU A 180 -1.776 10.786 -2.101 1.00 0.00 H new ATOM 0 HA LEU A 180 -0.780 8.296 -3.210 1.00 0.00 H new ATOM 0 HB2 LEU A 180 -1.132 11.246 -3.823 1.00 0.00 H new ATOM 0 HB3 LEU A 180 -0.055 10.330 -4.859 1.00 0.00 H new ATOM 0 HG LEU A 180 -2.939 9.645 -4.388 1.00 0.00 H new ATOM 0 HD11 LEU A 180 -3.354 10.631 -6.667 1.00 0.00 H new ATOM 0 HD12 LEU A 180 -2.780 11.846 -5.500 1.00 0.00 H new ATOM 0 HD13 LEU A 180 -1.661 11.176 -6.711 1.00 0.00 H new ATOM 0 HD21 LEU A 180 -2.773 8.294 -6.460 1.00 0.00 H new ATOM 0 HD22 LEU A 180 -1.030 8.647 -6.528 1.00 0.00 H new ATOM 0 HD23 LEU A 180 -1.696 7.712 -5.168 1.00 0.00 H new ATOM 132 N ALA A 181 1.518 9.831 -1.793 1.00 0.00 N ATOM 133 CA ALA A 181 2.864 9.561 -1.240 1.00 0.00 C ATOM 134 C ALA A 181 2.918 8.265 -0.361 1.00 0.00 C ATOM 135 O ALA A 181 3.792 7.429 -0.580 1.00 0.00 O ATOM 136 CB ALA A 181 3.305 10.789 -0.453 1.00 0.00 C ATOM 0 H ALA A 181 1.045 10.614 -1.342 1.00 0.00 H new ATOM 0 HA ALA A 181 3.551 9.372 -2.065 1.00 0.00 H new ATOM 0 HB1 ALA A 181 4.296 10.616 -0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 181 3.337 11.654 -1.116 1.00 0.00 H new ATOM 0 HB3 ALA A 181 2.597 10.977 0.355 1.00 0.00 H new ATOM 142 N CYS A 182 1.987 8.083 0.603 1.00 0.00 N ATOM 143 CA CYS A 182 1.813 6.797 1.351 1.00 0.00 C ATOM 144 C CYS A 182 1.618 5.553 0.428 1.00 0.00 C ATOM 145 O CYS A 182 2.274 4.516 0.558 1.00 0.00 O ATOM 146 CB CYS A 182 0.722 7.082 2.374 1.00 0.00 C ATOM 147 SG CYS A 182 0.620 5.764 3.592 1.00 0.00 S ATOM 0 H CYS A 182 1.334 8.813 0.890 1.00 0.00 H new ATOM 0 HA CYS A 182 2.718 6.486 1.873 1.00 0.00 H new ATOM 0 HB2 CYS A 182 0.926 8.029 2.874 1.00 0.00 H new ATOM 0 HB3 CYS A 182 -0.237 7.189 1.868 1.00 0.00 H new ATOM 152 N LEU A 183 0.731 5.735 -0.540 1.00 0.00 N ATOM 153 CA LEU A 183 0.501 4.817 -1.657 1.00 0.00 C ATOM 154 C LEU A 183 1.683 4.577 -2.653 1.00 0.00 C ATOM 155 O LEU A 183 1.805 3.481 -3.200 1.00 0.00 O ATOM 156 CB LEU A 183 -0.726 5.432 -2.332 1.00 0.00 C ATOM 157 CG LEU A 183 -2.102 5.292 -1.688 1.00 0.00 C ATOM 158 CD1 LEU A 183 -3.136 5.957 -2.601 1.00 0.00 C ATOM 159 CD2 LEU A 183 -2.498 3.812 -1.488 1.00 0.00 C ATOM 0 H LEU A 183 0.127 6.556 -0.574 1.00 0.00 H new ATOM 0 HA LEU A 183 0.372 3.799 -1.291 1.00 0.00 H new ATOM 0 HB2 LEU A 183 -0.531 6.498 -2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 183 -0.792 5.007 -3.333 1.00 0.00 H new ATOM 0 HG LEU A 183 -2.069 5.768 -0.708 1.00 0.00 H new ATOM 0 HD11 LEU A 183 -4.127 5.866 -2.155 1.00 0.00 H new ATOM 0 HD12 LEU A 183 -2.889 7.011 -2.724 1.00 0.00 H new ATOM 0 HD13 LEU A 183 -3.130 5.467 -3.575 1.00 0.00 H new ATOM 0 HD21 LEU A 183 -3.484 3.758 -1.027 1.00 0.00 H new ATOM 0 HD22 LEU A 183 -2.521 3.308 -2.454 1.00 0.00 H new ATOM 0 HD23 LEU A 183 -1.768 3.324 -0.842 1.00 0.00 H new ATOM 171 N SER A 184 2.524 5.593 -2.885 1.00 0.00 N ATOM 172 CA SER A 184 3.803 5.434 -3.646 1.00 0.00 C ATOM 173 C SER A 184 4.912 4.608 -2.897 1.00 0.00 C ATOM 174 O SER A 184 5.821 4.091 -3.552 1.00 0.00 O ATOM 175 CB SER A 184 4.334 6.820 -4.071 1.00 0.00 C ATOM 176 OG SER A 184 5.505 6.693 -4.882 1.00 0.00 O ATOM 0 H SER A 184 2.354 6.545 -2.561 1.00 0.00 H new ATOM 0 HA SER A 184 3.561 4.839 -4.527 1.00 0.00 H new ATOM 0 HB2 SER A 184 3.562 7.356 -4.623 1.00 0.00 H new ATOM 0 HB3 SER A 184 4.563 7.413 -3.186 1.00 0.00 H new ATOM 0 HG SER A 184 5.822 7.584 -5.140 1.00 0.00 H new ATOM 182 N LEU A 185 4.878 4.527 -1.553 1.00 0.00 N ATOM 183 CA LEU A 185 5.754 3.604 -0.768 1.00 0.00 C ATOM 184 C LEU A 185 5.278 2.128 -0.862 1.00 0.00 C ATOM 185 O LEU A 185 6.092 1.216 -1.046 1.00 0.00 O ATOM 186 CB LEU A 185 5.882 4.094 0.705 1.00 0.00 C ATOM 187 CG LEU A 185 6.302 5.563 0.941 1.00 0.00 C ATOM 188 CD1 LEU A 185 6.221 5.920 2.433 1.00 0.00 C ATOM 189 CD2 LEU A 185 7.715 5.871 0.415 1.00 0.00 C ATOM 0 H LEU A 185 4.253 5.089 -0.975 1.00 0.00 H new ATOM 0 HA LEU A 185 6.750 3.626 -1.211 1.00 0.00 H new ATOM 0 HB2 LEU A 185 4.921 3.937 1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 185 6.605 3.453 1.210 1.00 0.00 H new ATOM 0 HG LEU A 185 5.599 6.176 0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 185 6.521 6.958 2.576 1.00 0.00 H new ATOM 0 HD12 LEU A 185 5.198 5.786 2.784 1.00 0.00 H new ATOM 0 HD13 LEU A 185 6.887 5.269 3.000 1.00 0.00 H new ATOM 0 HD21 LEU A 185 7.955 6.916 0.608 1.00 0.00 H new ATOM 0 HD22 LEU A 185 8.439 5.233 0.921 1.00 0.00 H new ATOM 0 HD23 LEU A 185 7.753 5.682 -0.658 1.00 0.00 H new