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= -1.19 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.512 -1.208 -1.961 1.00 0.18 N ATOM 58 CA LEU A 5 -4.439 -0.120 -2.237 1.00 0.26 C ATOM 59 C LEU A 5 -3.985 1.173 -1.578 1.00 0.30 C ATOM 60 O LEU A 5 -4.228 1.399 -0.396 1.00 0.44 O ATOM 61 CB LEU A 5 -5.848 -0.487 -1.779 1.00 0.37 C ATOM 62 CG LEU A 5 -6.626 -1.348 -2.766 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.846 -1.960 -2.098 1.00 0.55 C ATOM 64 CD2 LEU A 5 -7.042 -0.522 -3.973 1.00 0.66 C ATOM 0 HA LEU A 5 -4.453 0.041 -3.315 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.782 -1.016 -0.828 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.408 0.430 -1.596 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.978 -2.157 -3.103 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.388 -2.571 -2.820 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.529 -2.582 -1.261 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.498 -1.166 -1.733 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -7.597 -1.150 -4.670 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.673 0.305 -3.648 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -6.154 -0.128 -4.468 1.00 0.66 H new ATOM 76 N PRO A 6 -3.292 2.020 -2.352 1.00 0.28 N ATOM 77 CA PRO A 6 -2.765 3.309 -1.890 1.00 0.36 C ATOM 78 C PRO A 6 -3.819 4.169 -1.198 1.00 0.54 C ATOM 79 O PRO A 6 -4.642 4.809 -1.854 1.00 0.73 O ATOM 80 CB PRO A 6 -2.308 3.996 -3.178 1.00 0.43 C ATOM 81 CG PRO A 6 -2.062 2.898 -4.152 1.00 0.54 C ATOM 82 CD PRO A 6 -2.959 1.756 -3.759 1.00 0.31 C ATOM 0 HA PRO A 6 -1.976 3.168 -1.151 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -3.069 4.684 -3.547 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -1.404 4.581 -3.010 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.279 3.227 -5.168 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.016 2.592 -4.133 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.854 1.722 -4.380 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.455 0.797 -3.875 1.00 0.31 H new ATOM 90 N GLY A 7 -3.825 4.134 0.123 1.00 0.82 N ATOM 91 CA GLY A 7 -4.807 4.882 0.877 1.00 1.07 C ATOM 92 C GLY A 7 -4.299 6.247 1.284 1.00 1.36 C ATOM 93 O GLY A 7 -4.375 7.201 0.508 1.00 2.28 O ATOM 0 H GLY A 7 -3.166 3.600 0.689 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -5.711 4.997 0.279 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -5.084 4.319 1.768 1.00 1.07 H new ATOM 97 N GLY A 8 -3.798 6.351 2.505 1.00 1.22 N ATOM 98 CA GLY A 8 -3.318 7.624 2.998 1.00 1.57 C ATOM 99 C GLY A 8 -1.930 7.533 3.597 1.00 1.36 C ATOM 100 O GLY A 8 -1.779 7.400 4.812 1.00 1.63 O ATOM 0 H GLY A 8 -3.715 5.576 3.163 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -3.310 8.346 2.181 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -4.010 8.002 3.751 1.00 1.57 H new ATOM 104 N GLY A 9 -0.917 7.629 2.752 1.00 1.16 N ATOM 105 CA GLY A 9 0.452 7.590 3.224 1.00 1.24 C ATOM 106 C GLY A 9 1.189 6.357 2.754 1.00 1.04 C ATOM 107 O GLY A 9 2.148 5.916 3.388 1.00 1.58 O ATOM 0 H GLY A 9 -1.018 7.734 1.742 1.00 1.16 H new ATOM 0 HA2 GLY A 9 0.979 8.479 2.877 1.00 1.24 H new ATOM 0 HA3 GLY A 9 0.459 7.621 4.314 1.00 1.24 H new ATOM 111 N GLY A 10 0.757 5.808 1.631 1.00 0.67 N ATOM 112 CA GLY A 10 1.393 4.625 1.100 1.00 0.57 C ATOM 113 C GLY A 10 0.885 4.262 -0.275 1.00 0.46 C ATOM 114 O GLY A 10 -0.266 4.536 -0.616 1.00 0.55 O ATOM 0 H GLY A 10 -0.024 6.162 1.078 1.00 0.67 H new ATOM 0 HA2 GLY A 10 2.470 4.785 1.055 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.223 3.789 1.779 1.00 0.57 H new ATOM 118 N VAL A 11 1.740 3.613 -1.045 1.00 0.32 N ATOM 119 CA VAL A 11 1.391 3.143 -2.376 1.00 0.23 C ATOM 120 C VAL A 11 1.563 1.626 -2.407 1.00 0.18 C ATOM 121 O VAL A 11 2.070 1.053 -1.449 1.00 0.28 O ATOM 122 CB VAL A 11 2.275 3.810 -3.462 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.727 3.563 -4.859 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.408 5.304 -3.208 1.00 0.41 C ATOM 0 H VAL A 11 2.697 3.396 -0.766 1.00 0.32 H new ATOM 0 HA VAL A 11 0.358 3.412 -2.594 1.00 0.23 H new ATOM 0 HB VAL A 11 3.263 3.353 -3.402 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.372 4.045 -5.593 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.695 2.491 -5.053 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.721 3.976 -4.933 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.032 5.751 -3.982 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.421 5.766 -3.227 1.00 0.41 H new ATOM 0 HG23 VAL A 11 2.867 5.468 -2.233 1.00 0.41 H new ATOM 134 N CYS A 12 1.073 0.975 -3.454 1.00 0.15 N ATOM 135 CA CYS A 12 1.127 -0.480 -3.542 1.00 0.15 C ATOM 136 C CYS A 12 2.562 -1.001 -3.466 1.00 0.16 C ATOM 137 O CYS A 12 3.296 -0.993 -4.456 1.00 0.23 O ATOM 138 CB CYS A 12 0.485 -0.956 -4.839 1.00 0.17 C ATOM 139 SG CYS A 12 0.292 -2.746 -4.930 1.00 0.21 S ATOM 0 H CYS A 12 0.634 1.430 -4.254 1.00 0.15 H new ATOM 0 HA CYS A 12 0.575 -0.876 -2.690 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.493 -0.487 -4.945 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.092 -0.621 -5.680 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.262 -3.066 -6.062 1.00 0.21 H new ATOM 195 N GLU A 17 3.475 -0.878 4.966 1.00 0.37 N ATOM 196 CA GLU A 17 2.820 -2.168 4.879 1.00 0.51 C ATOM 197 C GLU A 17 3.735 -3.179 4.202 1.00 0.39 C ATOM 198 O GLU A 17 3.494 -4.384 4.249 1.00 0.46 O ATOM 199 CB GLU A 17 1.500 -2.053 4.104 1.00 0.70 C ATOM 200 CG GLU A 17 1.659 -1.858 2.598 1.00 0.93 C ATOM 201 CD GLU A 17 1.889 -0.414 2.197 1.00 1.00 C ATOM 202 OE1 GLU A 17 2.896 0.176 2.628 1.00 1.52 O ATOM 203 OE2 GLU A 17 1.040 0.142 1.472 1.00 1.26 O ATOM 0 HA GLU A 17 2.601 -2.510 5.890 1.00 0.51 H new ATOM 0 HB2 GLU A 17 0.912 -2.954 4.280 1.00 0.70 H new ATOM 0 HB3 GLU A 17 0.930 -1.216 4.507 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.496 -2.462 2.248 1.00 0.93 H new ATOM 0 HG3 GLU A 17 0.766 -2.229 2.095 1.00 0.93 H new ATOM 210 N CYS A 18 4.774 -2.675 3.558 1.00 0.24 N ATOM 211 CA CYS A 18 5.713 -3.524 2.849 1.00 0.16 C ATOM 212 C CYS A 18 7.127 -3.337 3.386 1.00 0.13 C ATOM 213 O CYS A 18 7.637 -4.193 4.107 1.00 0.22 O ATOM 214 CB CYS A 18 5.629 -3.234 1.351 1.00 0.22 C ATOM 215 SG CYS A 18 4.075 -3.784 0.634 1.00 0.35 S ATOM 0 H CYS A 18 4.988 -1.679 3.512 1.00 0.24 H new ATOM 0 HA CYS A 18 5.450 -4.569 3.011 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.745 -2.163 1.184 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.456 -3.727 0.841 1.00 0.22 H new ATOM 0 HG CYS A 18 4.062 -3.509 -0.637 1.00 0.35 H new ATOM 220 N ILE A 19 7.729 -2.191 3.112 1.00 0.12 N ATOM 221 CA ILE A 19 9.056 -1.898 3.636 1.00 0.16 C ATOM 222 C ILE A 19 8.976 -0.780 4.673 1.00 0.17 C ATOM 223 O ILE A 19 8.738 -1.039 5.856 1.00 0.26 O ATOM 224 CB ILE A 19 10.047 -1.504 2.512 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.056 -2.567 1.409 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.453 -1.309 3.070 1.00 0.31 C ATOM 227 CD1 ILE A 19 10.488 -3.940 1.879 1.00 1.03 C ATOM 0 H ILE A 19 7.325 -1.453 2.535 1.00 0.12 H new ATOM 0 HA ILE A 19 9.431 -2.807 4.106 1.00 0.16 H new ATOM 0 HB ILE A 19 9.715 -0.558 2.084 1.00 0.24 H new ATOM 0 HG12 ILE A 19 9.056 -2.639 0.980 1.00 0.33 H new ATOM 0 HG13 ILE A 19 10.723 -2.241 0.610 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.130 -1.033 2.262 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.441 -0.517 3.819 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.794 -2.237 3.528 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.468 -4.635 1.040 1.00 1.03 H new ATOM 0 HD12 ILE A 19 11.500 -3.885 2.280 1.00 1.03 H new ATOM 0 HD13 ILE A 19 9.808 -4.289 2.656 1.00 1.03 H new