USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.276 -1.325 -2.228 1.00 0.18 N ATOM 58 CA LEU A 5 -4.219 -0.375 -2.794 1.00 0.26 C ATOM 59 C LEU A 5 -3.862 1.051 -2.414 1.00 0.30 C ATOM 60 O LEU A 5 -4.221 1.529 -1.340 1.00 0.44 O ATOM 61 CB LEU A 5 -5.644 -0.707 -2.362 1.00 0.37 C ATOM 62 CG LEU A 5 -6.257 -1.901 -3.091 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.622 -2.244 -2.518 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.359 -1.610 -4.579 1.00 0.66 C ATOM 0 HA LEU A 5 -4.160 -0.455 -3.879 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.649 -0.908 -1.291 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.274 0.167 -2.526 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.606 -2.763 -2.947 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.038 -3.097 -3.054 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.521 -2.493 -1.462 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.288 -1.388 -2.627 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -6.797 -2.468 -5.088 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -6.989 -0.734 -4.736 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.364 -1.419 -4.981 1.00 0.66 H new ATOM 76 N PRO A 6 -3.105 1.726 -3.287 1.00 0.28 N ATOM 77 CA PRO A 6 -2.678 3.112 -3.082 1.00 0.36 C ATOM 78 C PRO A 6 -3.861 4.075 -3.007 1.00 0.54 C ATOM 79 O PRO A 6 -4.366 4.538 -4.034 1.00 0.73 O ATOM 80 CB PRO A 6 -1.813 3.419 -4.312 1.00 0.43 C ATOM 81 CG PRO A 6 -2.168 2.383 -5.323 1.00 0.54 C ATOM 82 CD PRO A 6 -2.608 1.173 -4.553 1.00 0.31 C ATOM 0 HA PRO A 6 -2.147 3.234 -2.138 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -2.013 4.421 -4.691 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -0.752 3.378 -4.065 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.964 2.737 -5.979 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.313 2.150 -5.957 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.386 0.623 -5.082 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -1.782 0.480 -4.390 1.00 0.31 H new ATOM 90 N GLY A 7 -4.342 4.310 -1.797 1.00 0.82 N ATOM 91 CA GLY A 7 -5.505 5.150 -1.616 1.00 1.07 C ATOM 92 C GLY A 7 -5.142 6.589 -1.322 1.00 1.36 C ATOM 93 O GLY A 7 -4.986 7.396 -2.240 1.00 2.28 O ATOM 0 H GLY A 7 -3.947 3.933 -0.936 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -6.121 5.111 -2.515 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -6.109 4.757 -0.798 1.00 1.07 H new ATOM 97 N GLY A 8 -5.032 6.922 -0.044 1.00 1.22 N ATOM 98 CA GLY A 8 -4.711 8.280 0.339 1.00 1.57 C ATOM 99 C GLY A 8 -3.537 8.355 1.290 1.00 1.36 C ATOM 100 O GLY A 8 -3.719 8.371 2.509 1.00 1.63 O ATOM 0 H GLY A 8 -5.160 6.275 0.734 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.487 8.862 -0.555 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -5.583 8.737 0.807 1.00 1.57 H new ATOM 104 N GLY A 9 -2.337 8.434 0.739 1.00 1.16 N ATOM 105 CA GLY A 9 -1.153 8.556 1.565 1.00 1.24 C ATOM 106 C GLY A 9 -0.274 7.327 1.495 1.00 1.04 C ATOM 107 O GLY A 9 0.380 6.968 2.472 1.00 1.58 O ATOM 0 H GLY A 9 -2.160 8.416 -0.265 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -0.580 9.428 1.248 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -1.451 8.728 2.599 1.00 1.24 H new ATOM 111 N GLY A 10 -0.285 6.660 0.353 1.00 0.67 N ATOM 112 CA GLY A 10 0.504 5.458 0.192 1.00 0.57 C ATOM 113 C GLY A 10 0.326 4.837 -1.173 1.00 0.46 C ATOM 114 O GLY A 10 -0.705 5.032 -1.816 1.00 0.55 O ATOM 0 H GLY A 10 -0.827 6.930 -0.467 1.00 0.67 H new ATOM 0 HA2 GLY A 10 1.557 5.693 0.348 1.00 0.57 H new ATOM 0 HA3 GLY A 10 0.222 4.735 0.958 1.00 0.57 H new ATOM 118 N VAL A 11 1.327 4.088 -1.610 1.00 0.32 N ATOM 119 CA VAL A 11 1.273 3.390 -2.888 1.00 0.23 C ATOM 120 C VAL A 11 1.514 1.901 -2.659 1.00 0.18 C ATOM 121 O VAL A 11 2.098 1.522 -1.644 1.00 0.28 O ATOM 122 CB VAL A 11 2.317 3.937 -3.890 1.00 0.26 C ATOM 123 CG1 VAL A 11 2.064 3.400 -5.291 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.319 5.459 -3.898 1.00 0.41 C ATOM 0 H VAL A 11 2.195 3.947 -1.093 1.00 0.32 H new ATOM 0 HA VAL A 11 0.285 3.553 -3.319 1.00 0.23 H new ATOM 0 HB VAL A 11 3.299 3.594 -3.565 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.812 3.801 -5.975 1.00 0.28 H new ATOM 0 HG12 VAL A 11 2.127 2.312 -5.281 1.00 0.28 H new ATOM 0 HG13 VAL A 11 1.071 3.702 -5.623 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.062 5.818 -4.611 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.333 5.823 -4.187 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.564 5.828 -2.902 1.00 0.41 H new ATOM 134 N CYS A 12 0.983 1.071 -3.549 1.00 0.15 N ATOM 135 CA CYS A 12 1.044 -0.382 -3.403 1.00 0.15 C ATOM 136 C CYS A 12 2.468 -0.880 -3.169 1.00 0.16 C ATOM 137 O CYS A 12 3.284 -0.924 -4.089 1.00 0.23 O ATOM 138 CB CYS A 12 0.483 -1.063 -4.647 1.00 0.17 C ATOM 139 SG CYS A 12 0.563 -2.865 -4.588 1.00 0.21 S ATOM 0 H CYS A 12 0.499 1.383 -4.391 1.00 0.15 H new ATOM 0 HA CYS A 12 0.444 -0.636 -2.529 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.555 -0.759 -4.780 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.032 -0.712 -5.521 1.00 0.17 H new ATOM 0 HG CYS A 12 0.064 -3.358 -5.683 1.00 0.21 H new ATOM 195 N GLU A 17 3.393 -0.829 4.452 1.00 0.37 N ATOM 196 CA GLU A 17 2.661 -2.035 4.126 1.00 0.51 C ATOM 197 C GLU A 17 3.624 -3.131 3.683 1.00 0.39 C ATOM 198 O GLU A 17 3.326 -4.317 3.798 1.00 0.46 O ATOM 199 CB GLU A 17 1.637 -1.747 3.026 1.00 0.70 C ATOM 200 CG GLU A 17 2.196 -0.930 1.874 1.00 0.93 C ATOM 201 CD GLU A 17 1.165 -0.638 0.803 1.00 1.00 C ATOM 202 OE1 GLU A 17 0.848 -1.552 0.023 1.00 1.26 O ATOM 203 OE2 GLU A 17 0.675 0.507 0.731 1.00 1.52 O ATOM 0 HA GLU A 17 2.131 -2.378 5.015 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.256 -2.692 2.639 1.00 0.70 H new ATOM 0 HB3 GLU A 17 0.790 -1.216 3.460 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.588 0.011 2.259 1.00 0.93 H new ATOM 0 HG3 GLU A 17 3.034 -1.466 1.428 1.00 0.93 H new ATOM 210 N CYS A 18 4.791 -2.723 3.194 1.00 0.24 N ATOM 211 CA CYS A 18 5.795 -3.670 2.737 1.00 0.16 C ATOM 212 C CYS A 18 7.142 -3.437 3.421 1.00 0.13 C ATOM 213 O CYS A 18 7.587 -4.264 4.219 1.00 0.22 O ATOM 214 CB CYS A 18 5.921 -3.605 1.209 1.00 0.22 C ATOM 215 SG CYS A 18 4.536 -4.370 0.354 1.00 0.35 S ATOM 0 H CYS A 18 5.062 -1.744 3.105 1.00 0.24 H new ATOM 0 HA CYS A 18 5.472 -4.673 3.014 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.999 -2.562 0.901 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.845 -4.098 0.905 1.00 0.22 H new ATOM 0 HG CYS A 18 4.712 -4.274 -0.930 1.00 0.35 H new ATOM 220 N ILE A 19 7.805 -2.334 3.102 1.00 0.12 N ATOM 221 CA ILE A 19 9.123 -2.071 3.662 1.00 0.16 C ATOM 222 C ILE A 19 9.103 -0.868 4.604 1.00 0.17 C ATOM 223 O ILE A 19 9.201 -1.028 5.821 1.00 0.26 O ATOM 224 CB ILE A 19 10.173 -1.842 2.555 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.128 -2.980 1.527 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.561 -1.734 3.171 1.00 0.31 C ATOM 227 CD1 ILE A 19 11.059 -2.779 0.352 1.00 1.03 C ATOM 0 H ILE A 19 7.458 -1.615 2.467 1.00 0.12 H new ATOM 0 HA ILE A 19 9.402 -2.957 4.232 1.00 0.16 H new ATOM 0 HB ILE A 19 9.943 -0.909 2.040 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.382 -3.916 2.024 1.00 0.33 H new ATOM 0 HG13 ILE A 19 9.108 -3.082 1.157 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.297 -1.572 2.383 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.586 -0.896 3.868 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.796 -2.656 3.703 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.971 -3.624 -0.331 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.792 -1.861 -0.171 1.00 1.03 H new ATOM 0 HD13 ILE A 19 12.086 -2.707 0.710 1.00 1.03 H new