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= -0.621 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 4.630 3.925 4.180 1.00 0.75 N ATOM 58 CA LEU A 5 5.893 4.669 4.088 1.00 0.89 C ATOM 59 C LEU A 5 6.935 3.983 3.189 1.00 0.83 C ATOM 60 O LEU A 5 7.480 4.632 2.295 1.00 1.18 O ATOM 61 CB LEU A 5 6.492 4.920 5.478 1.00 1.24 C ATOM 62 CG LEU A 5 5.888 6.088 6.269 1.00 1.68 C ATOM 63 CD1 LEU A 5 4.466 5.782 6.701 1.00 2.45 C ATOM 64 CD2 LEU A 5 6.753 6.410 7.478 1.00 1.76 C ATOM 0 HA LEU A 5 5.641 5.623 3.624 1.00 0.89 H new ATOM 0 HB2 LEU A 5 6.381 4.011 6.069 1.00 1.24 H new ATOM 0 HB3 LEU A 5 7.561 5.098 5.364 1.00 1.24 H new ATOM 0 HG LEU A 5 5.859 6.959 5.615 1.00 1.68 H new ATOM 0 HD11 LEU A 5 4.065 6.628 7.259 1.00 2.45 H new ATOM 0 HD12 LEU A 5 3.849 5.603 5.821 1.00 2.45 H new ATOM 0 HD13 LEU A 5 4.461 4.895 7.334 1.00 2.45 H new ATOM 0 HD21 LEU A 5 6.313 7.240 8.030 1.00 1.76 H new ATOM 0 HD22 LEU A 5 6.813 5.535 8.126 1.00 1.76 H new ATOM 0 HD23 LEU A 5 7.754 6.685 7.146 1.00 1.76 H new ATOM 76 N PRO A 6 7.275 2.690 3.428 1.00 0.96 N ATOM 77 CA PRO A 6 8.306 1.992 2.640 1.00 1.54 C ATOM 78 C PRO A 6 8.020 2.010 1.140 1.00 2.01 C ATOM 79 O PRO A 6 6.862 2.006 0.718 1.00 1.95 O ATOM 80 CB PRO A 6 8.254 0.556 3.169 1.00 2.00 C ATOM 81 CG PRO A 6 7.711 0.683 4.548 1.00 1.83 C ATOM 82 CD PRO A 6 6.740 1.827 4.501 1.00 1.07 C ATOM 0 HA PRO A 6 9.280 2.470 2.748 1.00 1.54 H new ATOM 0 HB2 PRO A 6 7.615 -0.072 2.548 1.00 2.00 H new ATOM 0 HB3 PRO A 6 9.244 0.099 3.173 1.00 2.00 H new ATOM 0 HG2 PRO A 6 7.217 -0.237 4.860 1.00 1.83 H new ATOM 0 HG3 PRO A 6 8.508 0.876 5.266 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.729 1.487 4.276 1.00 1.07 H new ATOM 0 HD3 PRO A 6 6.694 2.354 5.454 1.00 1.07 H new ATOM 90 N GLY A 7 9.078 2.071 0.344 1.00 2.70 N ATOM 91 CA GLY A 7 8.928 2.137 -1.098 1.00 3.34 C ATOM 92 C GLY A 7 9.736 1.076 -1.821 1.00 4.03 C ATOM 93 O GLY A 7 10.935 1.250 -2.054 1.00 4.79 O ATOM 0 H GLY A 7 10.044 2.076 0.672 1.00 2.70 H new ATOM 0 HA2 GLY A 7 7.875 2.023 -1.355 1.00 3.34 H new ATOM 0 HA3 GLY A 7 9.237 3.123 -1.446 1.00 3.34 H new ATOM 97 N GLY A 8 9.084 -0.019 -2.181 1.00 4.04 N ATOM 98 CA GLY A 8 9.757 -1.084 -2.893 1.00 4.78 C ATOM 99 C GLY A 8 8.818 -2.226 -3.202 1.00 4.38 C ATOM 100 O GLY A 8 7.605 -2.024 -3.301 1.00 4.63 O ATOM 0 H GLY A 8 8.096 -0.189 -1.992 1.00 4.04 H new ATOM 0 HA2 GLY A 8 10.175 -0.694 -3.821 1.00 4.78 H new ATOM 0 HA3 GLY A 8 10.592 -1.450 -2.296 1.00 4.78 H new ATOM 104 N GLY A 9 9.367 -3.428 -3.312 1.00 3.95 N ATOM 105 CA GLY A 9 8.554 -4.602 -3.554 1.00 3.48 C ATOM 106 C GLY A 9 7.720 -4.970 -2.341 1.00 2.20 C ATOM 107 O GLY A 9 6.587 -5.434 -2.468 1.00 2.33 O ATOM 0 H GLY A 9 10.368 -3.611 -3.237 1.00 3.95 H new ATOM 0 HA2 GLY A 9 7.897 -4.420 -4.405 1.00 3.48 H new ATOM 0 HA3 GLY A 9 9.197 -5.441 -3.821 1.00 3.48 H new ATOM 111 N GLY A 10 8.264 -4.698 -1.164 1.00 1.34 N ATOM 112 CA GLY A 10 7.552 -4.953 0.069 1.00 0.67 C ATOM 113 C GLY A 10 7.162 -3.666 0.760 1.00 0.58 C ATOM 114 O GLY A 10 7.995 -3.010 1.388 1.00 0.84 O ATOM 0 H GLY A 10 9.196 -4.301 -1.042 1.00 1.34 H new ATOM 0 HA2 GLY A 10 6.658 -5.540 -0.141 1.00 0.67 H new ATOM 0 HA3 GLY A 10 8.176 -5.550 0.734 1.00 0.67 H new ATOM 118 N VAL A 11 5.919 -3.256 0.582 1.00 0.40 N ATOM 119 CA VAL A 11 5.448 -2.000 1.142 1.00 0.36 C ATOM 120 C VAL A 11 4.385 -2.211 2.187 1.00 0.46 C ATOM 121 O VAL A 11 3.579 -3.140 2.121 1.00 1.11 O ATOM 122 CB VAL A 11 4.886 -1.042 0.064 1.00 0.43 C ATOM 123 CG1 VAL A 11 5.990 -0.582 -0.873 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.768 -1.712 -0.723 1.00 0.55 C ATOM 0 H VAL A 11 5.217 -3.774 0.054 1.00 0.40 H new ATOM 0 HA VAL A 11 6.327 -1.546 1.599 1.00 0.36 H new ATOM 0 HB VAL A 11 4.475 -0.168 0.569 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.574 0.090 -1.623 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.757 -0.059 -0.302 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.432 -1.447 -1.367 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.388 -1.021 -1.475 1.00 0.55 H new ATOM 0 HG22 VAL A 11 4.153 -2.606 -1.213 1.00 0.55 H new ATOM 0 HG23 VAL A 11 2.961 -1.990 -0.045 1.00 0.55 H new ATOM 134 N CYS A 12 4.324 -1.246 3.068 1.00 0.33 N ATOM 135 CA CYS A 12 3.269 -1.142 4.037 1.00 0.28 C ATOM 136 C CYS A 12 1.965 -0.784 3.335 1.00 0.27 C ATOM 137 O CYS A 12 1.976 -0.064 2.337 1.00 0.54 O ATOM 138 CB CYS A 12 3.674 -0.081 5.049 1.00 0.38 C ATOM 139 SG CYS A 12 2.310 0.857 5.749 1.00 0.40 S ATOM 0 H CYS A 12 5.017 -0.500 3.132 1.00 0.33 H new ATOM 0 HA CYS A 12 3.110 -2.088 4.554 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.219 -0.563 5.861 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.365 0.613 4.570 1.00 0.38 H new ATOM 0 HG CYS A 12 2.772 1.728 6.597 1.00 0.40 H new ATOM 195 N GLU A 17 -5.929 -2.959 2.126 1.00 0.25 N ATOM 196 CA GLU A 17 -5.861 -2.522 3.511 1.00 0.31 C ATOM 197 C GLU A 17 -5.351 -1.084 3.596 1.00 0.28 C ATOM 198 O GLU A 17 -5.715 -0.341 4.511 1.00 0.36 O ATOM 199 CB GLU A 17 -4.963 -3.472 4.314 1.00 0.38 C ATOM 200 CG GLU A 17 -4.716 -3.038 5.750 1.00 0.49 C ATOM 201 CD GLU A 17 -4.017 -4.103 6.569 1.00 1.43 C ATOM 202 OE1 GLU A 17 -3.001 -4.660 6.096 1.00 2.36 O ATOM 203 OE2 GLU A 17 -4.479 -4.385 7.695 1.00 1.79 O ATOM 0 HA GLU A 17 -6.863 -2.546 3.940 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.416 -4.463 4.320 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -4.004 -3.563 3.805 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.114 -2.130 5.752 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -5.668 -2.790 6.220 1.00 0.49 H new ATOM 210 N CYS A 18 -4.551 -0.674 2.614 1.00 0.21 N ATOM 211 CA CYS A 18 -4.052 0.694 2.579 1.00 0.22 C ATOM 212 C CYS A 18 -3.941 1.226 1.154 1.00 0.24 C ATOM 213 O CYS A 18 -4.741 2.062 0.728 1.00 0.30 O ATOM 214 CB CYS A 18 -2.666 0.796 3.201 1.00 0.23 C ATOM 215 SG CYS A 18 -2.406 -0.159 4.707 1.00 0.27 S ATOM 0 H CYS A 18 -4.239 -1.263 1.842 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.774 1.284 3.144 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.932 0.477 2.461 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.463 1.844 3.419 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.188 0.016 5.127 1.00 0.27 H new ATOM 220 N ILE A 19 -2.801 0.919 0.533 1.00 0.26 N ATOM 221 CA ILE A 19 -2.387 1.560 -0.704 1.00 0.34 C ATOM 222 C ILE A 19 -3.316 1.218 -1.880 1.00 0.40 C ATOM 223 O ILE A 19 -3.485 2.013 -2.807 1.00 0.56 O ATOM 224 CB ILE A 19 -0.906 1.199 -1.024 1.00 0.37 C ATOM 225 CG1 ILE A 19 -0.097 2.453 -1.367 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.792 0.160 -2.133 1.00 1.21 C ATOM 227 CD1 ILE A 19 -0.569 3.162 -2.606 1.00 1.88 C ATOM 0 H ILE A 19 -2.144 0.219 0.877 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.461 2.638 -0.560 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.486 0.753 -0.122 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -0.142 3.144 -0.525 1.00 1.36 H new ATOM 0 HG13 ILE A 19 0.949 2.175 -1.496 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.259 -0.059 -2.320 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -1.304 -0.753 -1.830 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -1.249 0.548 -3.043 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.053 4.039 -2.783 1.00 1.88 H new ATOM 0 HD12 ILE A 19 -0.498 2.489 -3.460 1.00 1.88 H new ATOM 0 HD13 ILE A 19 -1.605 3.473 -2.475 1.00 1.88 H new