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= -1.77! USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.359 -1.064 -2.006 1.00 0.18 N ATOM 58 CA LEU A 5 -4.260 0.030 -2.333 1.00 0.26 C ATOM 59 C LEU A 5 -3.736 1.362 -1.827 1.00 0.30 C ATOM 60 O LEU A 5 -3.846 1.669 -0.644 1.00 0.44 O ATOM 61 CB LEU A 5 -5.648 -0.239 -1.760 1.00 0.37 C ATOM 62 CG LEU A 5 -6.452 -1.280 -2.525 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.556 -1.849 -1.652 1.00 0.55 C ATOM 64 CD2 LEU A 5 -7.039 -0.669 -3.784 1.00 0.66 C ATOM 0 HA LEU A 5 -4.324 0.089 -3.420 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.544 -0.566 -0.726 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.209 0.696 -1.744 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.783 -2.093 -2.808 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.120 -2.592 -2.216 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.118 -2.319 -0.771 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.224 -1.046 -1.341 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -7.612 -1.424 -4.322 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.694 0.160 -3.515 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -6.233 -0.303 -4.421 1.00 0.66 H new ATOM 76 N PRO A 6 -3.155 2.159 -2.736 1.00 0.28 N ATOM 77 CA PRO A 6 -2.636 3.494 -2.429 1.00 0.36 C ATOM 78 C PRO A 6 -3.690 4.381 -1.771 1.00 0.54 C ATOM 79 O PRO A 6 -4.570 4.928 -2.441 1.00 0.73 O ATOM 80 CB PRO A 6 -2.252 4.072 -3.794 1.00 0.43 C ATOM 81 CG PRO A 6 -2.124 2.903 -4.709 1.00 0.54 C ATOM 82 CD PRO A 6 -2.993 1.808 -4.150 1.00 0.31 C ATOM 0 HA PRO A 6 -1.804 3.445 -1.727 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -3.011 4.767 -4.152 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -1.315 4.626 -3.734 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.439 3.167 -5.719 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.086 2.576 -4.774 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.955 1.763 -4.661 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.525 0.831 -4.266 1.00 0.31 H new ATOM 90 N GLY A 7 -3.644 4.450 -0.455 1.00 0.82 N ATOM 91 CA GLY A 7 -4.634 5.197 0.284 1.00 1.07 C ATOM 92 C GLY A 7 -4.321 5.235 1.761 1.00 1.36 C ATOM 93 O GLY A 7 -4.444 4.224 2.452 1.00 2.28 O ATOM 0 H GLY A 7 -2.933 3.998 0.120 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -4.685 6.215 -0.103 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -5.616 4.749 0.132 1.00 1.07 H new ATOM 97 N GLY A 8 -3.843 6.377 2.228 1.00 1.22 N ATOM 98 CA GLY A 8 -3.457 6.504 3.619 1.00 1.57 C ATOM 99 C GLY A 8 -2.049 7.030 3.780 1.00 1.36 C ATOM 100 O GLY A 8 -1.576 7.232 4.900 1.00 1.63 O ATOM 0 H GLY A 8 -3.715 7.220 1.669 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.152 7.173 4.127 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -3.537 5.532 4.106 1.00 1.57 H new ATOM 104 N GLY A 9 -1.374 7.256 2.665 1.00 1.16 N ATOM 105 CA GLY A 9 -0.025 7.769 2.715 1.00 1.24 C ATOM 106 C GLY A 9 0.974 6.775 2.176 1.00 1.04 C ATOM 107 O GLY A 9 2.034 6.566 2.767 1.00 1.58 O ATOM 0 H GLY A 9 -1.738 7.093 1.726 1.00 1.16 H new ATOM 0 HA2 GLY A 9 0.034 8.692 2.139 1.00 1.24 H new ATOM 0 HA3 GLY A 9 0.231 8.019 3.745 1.00 1.24 H new ATOM 111 N GLY A 10 0.613 6.108 1.091 1.00 0.67 N ATOM 112 CA GLY A 10 1.476 5.097 0.531 1.00 0.57 C ATOM 113 C GLY A 10 0.937 4.543 -0.768 1.00 0.46 C ATOM 114 O GLY A 10 -0.225 4.760 -1.109 1.00 0.55 O ATOM 0 H GLY A 10 -0.264 6.251 0.590 1.00 0.67 H new ATOM 0 HA2 GLY A 10 2.466 5.520 0.361 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.595 4.285 1.249 1.00 0.57 H new ATOM 118 N VAL A 11 1.779 3.827 -1.488 1.00 0.32 N ATOM 119 CA VAL A 11 1.386 3.208 -2.743 1.00 0.23 C ATOM 120 C VAL A 11 1.500 1.695 -2.594 1.00 0.18 C ATOM 121 O VAL A 11 1.845 1.207 -1.518 1.00 0.28 O ATOM 122 CB VAL A 11 2.263 3.707 -3.921 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.616 3.406 -5.262 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.534 5.197 -3.796 1.00 0.41 C ATOM 0 H VAL A 11 2.749 3.658 -1.223 1.00 0.32 H new ATOM 0 HA VAL A 11 0.357 3.485 -2.971 1.00 0.23 H new ATOM 0 HB VAL A 11 3.210 3.170 -3.873 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.257 3.769 -6.065 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.478 2.330 -5.366 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.647 3.903 -5.318 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.151 5.526 -4.632 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.589 5.741 -3.806 1.00 0.41 H new ATOM 0 HG23 VAL A 11 3.057 5.394 -2.860 1.00 0.41 H new ATOM 134 N CYS A 12 1.148 0.956 -3.631 1.00 0.15 N ATOM 135 CA CYS A 12 1.166 -0.498 -3.582 1.00 0.15 C ATOM 136 C CYS A 12 2.581 -1.039 -3.390 1.00 0.16 C ATOM 137 O CYS A 12 3.394 -1.018 -4.312 1.00 0.23 O ATOM 138 CB CYS A 12 0.576 -1.066 -4.867 1.00 0.17 C ATOM 139 SG CYS A 12 0.398 -2.858 -4.852 1.00 0.21 S ATOM 0 H CYS A 12 0.844 1.341 -4.525 1.00 0.15 H new ATOM 0 HA CYS A 12 0.566 -0.808 -2.727 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.401 -0.614 -5.038 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.211 -0.780 -5.705 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.112 -3.253 -5.981 1.00 0.21 H new ATOM 195 N GLU A 17 3.618 -1.057 5.140 1.00 0.37 N ATOM 196 CA GLU A 17 2.989 -2.360 5.093 1.00 0.51 C ATOM 197 C GLU A 17 3.903 -3.353 4.389 1.00 0.39 C ATOM 198 O GLU A 17 3.729 -4.567 4.498 1.00 0.46 O ATOM 199 CB GLU A 17 1.629 -2.273 4.382 1.00 0.70 C ATOM 200 CG GLU A 17 1.700 -2.229 2.856 1.00 0.93 C ATOM 201 CD GLU A 17 2.145 -0.891 2.295 1.00 1.00 C ATOM 202 OE1 GLU A 17 2.463 0.010 3.094 1.00 1.52 O ATOM 203 OE2 GLU A 17 2.222 -0.743 1.057 1.00 1.26 O ATOM 0 HA GLU A 17 2.818 -2.707 6.112 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.026 -3.131 4.678 1.00 0.70 H new ATOM 0 HB3 GLU A 17 1.109 -1.381 4.732 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.388 -3.002 2.513 1.00 0.93 H new ATOM 0 HG3 GLU A 17 0.718 -2.473 2.450 1.00 0.93 H new ATOM 210 N CYS A 18 4.882 -2.824 3.674 1.00 0.24 N ATOM 211 CA CYS A 18 5.821 -3.646 2.930 1.00 0.16 C ATOM 212 C CYS A 18 7.255 -3.373 3.364 1.00 0.13 C ATOM 213 O CYS A 18 7.907 -4.235 3.955 1.00 0.22 O ATOM 214 CB CYS A 18 5.651 -3.391 1.434 1.00 0.22 C ATOM 215 SG CYS A 18 4.038 -3.888 0.809 1.00 0.35 S ATOM 0 H CYS A 18 5.047 -1.821 3.593 1.00 0.24 H new ATOM 0 HA CYS A 18 5.609 -4.694 3.140 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.800 -2.330 1.234 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.426 -3.930 0.890 1.00 0.22 H new ATOM 0 HG CYS A 18 3.970 -3.638 -0.465 1.00 0.35 H new ATOM 220 N ILE A 19 7.739 -2.166 3.102 1.00 0.12 N ATOM 221 CA ILE A 19 9.093 -1.803 3.486 1.00 0.16 C ATOM 222 C ILE A 19 9.070 -0.675 4.514 1.00 0.17 C ATOM 223 O ILE A 19 9.079 -0.925 5.722 1.00 0.26 O ATOM 224 CB ILE A 19 9.949 -1.373 2.267 1.00 0.24 C ATOM 225 CG1 ILE A 19 9.846 -2.404 1.134 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.403 -1.184 2.683 1.00 0.31 C ATOM 227 CD1 ILE A 19 10.370 -3.777 1.504 1.00 1.03 C ATOM 0 H ILE A 19 7.217 -1.428 2.629 1.00 0.12 H new ATOM 0 HA ILE A 19 9.550 -2.691 3.923 1.00 0.16 H new ATOM 0 HB ILE A 19 9.563 -0.423 1.897 1.00 0.24 H new ATOM 0 HG12 ILE A 19 8.803 -2.493 0.831 1.00 0.33 H new ATOM 0 HG13 ILE A 19 10.398 -2.036 0.270 1.00 0.33 H new ATOM 0 HG21 ILE A 19 11.993 -0.882 1.817 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.464 -0.413 3.451 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.793 -2.122 3.079 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.263 -4.449 0.652 1.00 1.03 H new ATOM 0 HD12 ILE A 19 11.422 -3.703 1.778 1.00 1.03 H new ATOM 0 HD13 ILE A 19 9.802 -4.168 2.348 1.00 1.03 H new