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=-0.00345 USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 4.656 3.787 3.093 1.00 0.75 N ATOM 58 CA LEU A 5 5.979 4.129 2.570 1.00 0.89 C ATOM 59 C LEU A 5 7.071 3.060 2.829 1.00 0.83 C ATOM 60 O LEU A 5 7.963 2.908 1.995 1.00 1.18 O ATOM 61 CB LEU A 5 6.447 5.500 3.097 1.00 1.24 C ATOM 62 CG LEU A 5 6.561 5.647 4.620 1.00 1.68 C ATOM 63 CD1 LEU A 5 7.645 6.655 4.972 1.00 2.45 C ATOM 64 CD2 LEU A 5 5.233 6.086 5.228 1.00 1.76 C ATOM 0 HA LEU A 5 5.849 4.172 1.489 1.00 0.89 H new ATOM 0 HB2 LEU A 5 7.421 5.719 2.660 1.00 1.24 H new ATOM 0 HB3 LEU A 5 5.756 6.260 2.732 1.00 1.24 H new ATOM 0 HG LEU A 5 6.826 4.674 5.033 1.00 1.68 H new ATOM 0 HD11 LEU A 5 7.716 6.750 6.056 1.00 2.45 H new ATOM 0 HD12 LEU A 5 8.601 6.315 4.574 1.00 2.45 H new ATOM 0 HD13 LEU A 5 7.396 7.624 4.538 1.00 2.45 H new ATOM 0 HD21 LEU A 5 5.342 6.183 6.308 1.00 1.76 H new ATOM 0 HD22 LEU A 5 4.939 7.047 4.806 1.00 1.76 H new ATOM 0 HD23 LEU A 5 4.467 5.343 5.005 1.00 1.76 H new ATOM 76 N PRO A 6 7.072 2.328 3.976 1.00 0.96 N ATOM 77 CA PRO A 6 8.121 1.350 4.276 1.00 1.54 C ATOM 78 C PRO A 6 7.911 0.048 3.520 1.00 2.01 C ATOM 79 O PRO A 6 7.050 -0.035 2.645 1.00 1.95 O ATOM 80 CB PRO A 6 7.998 1.127 5.795 1.00 2.00 C ATOM 81 CG PRO A 6 6.991 2.126 6.265 1.00 1.83 C ATOM 82 CD PRO A 6 6.121 2.399 5.080 1.00 1.07 C ATOM 0 HA PRO A 6 9.108 1.703 3.976 1.00 1.54 H new ATOM 0 HB2 PRO A 6 7.675 0.110 6.017 1.00 2.00 H new ATOM 0 HB3 PRO A 6 8.957 1.273 6.292 1.00 2.00 H new ATOM 0 HG2 PRO A 6 6.408 1.734 7.099 1.00 1.83 H new ATOM 0 HG3 PRO A 6 7.475 3.037 6.615 1.00 1.83 H new ATOM 0 HD2 PRO A 6 5.326 1.660 4.980 1.00 1.07 H new ATOM 0 HD3 PRO A 6 5.642 3.376 5.143 1.00 1.07 H new ATOM 90 N GLY A 7 8.662 -0.974 3.891 1.00 2.70 N ATOM 91 CA GLY A 7 8.541 -2.249 3.228 1.00 3.34 C ATOM 92 C GLY A 7 7.965 -3.316 4.125 1.00 4.03 C ATOM 93 O GLY A 7 6.747 -3.486 4.193 1.00 4.79 O ATOM 0 H GLY A 7 9.353 -0.942 4.640 1.00 2.70 H new ATOM 0 HA2 GLY A 7 7.907 -2.138 2.348 1.00 3.34 H new ATOM 0 HA3 GLY A 7 9.523 -2.566 2.876 1.00 3.34 H new ATOM 97 N GLY A 8 8.840 -4.036 4.812 1.00 4.04 N ATOM 98 CA GLY A 8 8.402 -5.113 5.682 1.00 4.78 C ATOM 99 C GLY A 8 7.693 -6.213 4.915 1.00 4.38 C ATOM 100 O GLY A 8 6.656 -6.718 5.347 1.00 4.63 O ATOM 0 H GLY A 8 9.850 -3.894 4.783 1.00 4.04 H new ATOM 0 HA2 GLY A 8 9.264 -5.532 6.202 1.00 4.78 H new ATOM 0 HA3 GLY A 8 7.733 -4.714 6.444 1.00 4.78 H new ATOM 104 N GLY A 9 8.199 -6.506 3.725 1.00 3.95 N ATOM 105 CA GLY A 9 7.552 -7.469 2.857 1.00 3.48 C ATOM 106 C GLY A 9 7.010 -6.811 1.605 1.00 2.20 C ATOM 107 O GLY A 9 5.905 -7.123 1.159 1.00 2.33 O ATOM 0 H GLY A 9 9.050 -6.092 3.344 1.00 3.95 H new ATOM 0 HA2 GLY A 9 8.263 -8.248 2.581 1.00 3.48 H new ATOM 0 HA3 GLY A 9 6.739 -7.956 3.395 1.00 3.48 H new ATOM 111 N GLY A 10 7.744 -5.830 1.095 1.00 1.34 N ATOM 112 CA GLY A 10 7.280 -5.074 -0.046 1.00 0.67 C ATOM 113 C GLY A 10 7.017 -3.630 0.321 1.00 0.58 C ATOM 114 O GLY A 10 7.931 -2.808 0.320 1.00 0.84 O ATOM 0 H GLY A 10 8.655 -5.546 1.455 1.00 1.34 H new ATOM 0 HA2 GLY A 10 8.024 -5.120 -0.842 1.00 0.67 H new ATOM 0 HA3 GLY A 10 6.367 -5.524 -0.436 1.00 0.67 H new ATOM 118 N VAL A 11 5.796 -3.359 0.757 1.00 0.40 N ATOM 119 CA VAL A 11 5.405 -2.041 1.252 1.00 0.36 C ATOM 120 C VAL A 11 4.333 -2.176 2.296 1.00 0.46 C ATOM 121 O VAL A 11 3.472 -3.052 2.230 1.00 1.11 O ATOM 122 CB VAL A 11 4.875 -1.100 0.137 1.00 0.43 C ATOM 123 CG1 VAL A 11 6.022 -0.516 -0.678 1.00 0.61 C ATOM 124 CG2 VAL A 11 3.893 -1.832 -0.769 1.00 0.55 C ATOM 0 H VAL A 11 5.043 -4.047 0.779 1.00 0.40 H new ATOM 0 HA VAL A 11 6.310 -1.598 1.668 1.00 0.36 H new ATOM 0 HB VAL A 11 4.348 -0.276 0.619 1.00 0.43 H new ATOM 0 HG11 VAL A 11 5.622 0.139 -1.452 1.00 0.61 H new ATOM 0 HG12 VAL A 11 6.680 0.055 -0.023 1.00 0.61 H new ATOM 0 HG13 VAL A 11 6.586 -1.324 -1.143 1.00 0.61 H new ATOM 0 HG21 VAL A 11 3.535 -1.152 -1.542 1.00 0.55 H new ATOM 0 HG22 VAL A 11 4.392 -2.682 -1.235 1.00 0.55 H new ATOM 0 HG23 VAL A 11 3.048 -2.187 -0.179 1.00 0.55 H new ATOM 134 N CYS A 12 4.351 -1.230 3.194 1.00 0.33 N ATOM 135 CA CYS A 12 3.313 -1.073 4.176 1.00 0.28 C ATOM 136 C CYS A 12 1.998 -0.715 3.490 1.00 0.27 C ATOM 137 O CYS A 12 2.004 -0.088 2.430 1.00 0.54 O ATOM 138 CB CYS A 12 3.785 0.001 5.150 1.00 0.38 C ATOM 139 SG CYS A 12 2.499 1.052 5.834 1.00 0.40 S ATOM 0 H CYS A 12 5.096 -0.537 3.266 1.00 0.33 H new ATOM 0 HA CYS A 12 3.124 -1.995 4.725 1.00 0.28 H new ATOM 0 HB2 CYS A 12 4.307 -0.486 5.974 1.00 0.38 H new ATOM 0 HB3 CYS A 12 4.512 0.633 4.641 1.00 0.38 H new ATOM 0 HG CYS A 12 3.031 1.917 6.645 1.00 0.40 H new ATOM 195 N GLU A 17 -5.857 -3.074 2.007 1.00 0.25 N ATOM 196 CA GLU A 17 -5.827 -2.626 3.386 1.00 0.31 C ATOM 197 C GLU A 17 -5.421 -1.153 3.458 1.00 0.28 C ATOM 198 O GLU A 17 -6.046 -0.363 4.165 1.00 0.36 O ATOM 199 CB GLU A 17 -4.856 -3.489 4.200 1.00 0.38 C ATOM 200 CG GLU A 17 -4.829 -3.163 5.685 1.00 0.49 C ATOM 201 CD GLU A 17 -6.181 -3.323 6.348 1.00 1.43 C ATOM 202 OE1 GLU A 17 -6.792 -4.403 6.201 1.00 1.79 O ATOM 203 OE2 GLU A 17 -6.650 -2.365 6.997 1.00 2.36 O ATOM 0 HA GLU A 17 -6.826 -2.730 3.810 1.00 0.31 H new ATOM 0 HB2 GLU A 17 -5.126 -4.537 4.074 1.00 0.38 H new ATOM 0 HB3 GLU A 17 -3.852 -3.368 3.794 1.00 0.38 H new ATOM 0 HG2 GLU A 17 -4.108 -3.812 6.181 1.00 0.49 H new ATOM 0 HG3 GLU A 17 -4.482 -2.139 5.821 1.00 0.49 H new ATOM 210 N CYS A 18 -4.455 -0.759 2.632 1.00 0.21 N ATOM 211 CA CYS A 18 -4.044 0.637 2.576 1.00 0.22 C ATOM 212 C CYS A 18 -3.961 1.155 1.142 1.00 0.24 C ATOM 213 O CYS A 18 -4.804 1.948 0.719 1.00 0.30 O ATOM 214 CB CYS A 18 -2.684 0.843 3.231 1.00 0.23 C ATOM 215 SG CYS A 18 -2.431 -0.014 4.804 1.00 0.27 S ATOM 0 H CYS A 18 -3.949 -1.380 2.000 1.00 0.21 H new ATOM 0 HA CYS A 18 -4.809 1.194 3.117 1.00 0.22 H new ATOM 0 HB2 CYS A 18 -1.912 0.518 2.533 1.00 0.23 H new ATOM 0 HB3 CYS A 18 -2.538 1.911 3.393 1.00 0.23 H new ATOM 0 HG CYS A 18 -1.238 0.243 5.251 1.00 0.27 H new ATOM 220 N ILE A 19 -2.825 0.881 0.487 1.00 0.26 N ATOM 221 CA ILE A 19 -2.496 1.533 -0.772 1.00 0.34 C ATOM 222 C ILE A 19 -3.519 1.243 -1.871 1.00 0.40 C ATOM 223 O ILE A 19 -3.651 2.005 -2.824 1.00 0.56 O ATOM 224 CB ILE A 19 -1.094 1.152 -1.289 1.00 0.37 C ATOM 225 CG1 ILE A 19 -1.034 -0.316 -1.719 1.00 1.36 C ATOM 226 CG2 ILE A 19 -0.039 1.450 -0.235 1.00 1.21 C ATOM 227 CD1 ILE A 19 0.296 -0.720 -2.318 1.00 1.88 C ATOM 0 H ILE A 19 -2.126 0.214 0.813 1.00 0.26 H new ATOM 0 HA ILE A 19 -2.513 2.599 -0.544 1.00 0.34 H new ATOM 0 HB ILE A 19 -0.886 1.760 -2.170 1.00 0.37 H new ATOM 0 HG12 ILE A 19 -1.240 -0.947 -0.855 1.00 1.36 H new ATOM 0 HG13 ILE A 19 -1.823 -0.505 -2.447 1.00 1.36 H new ATOM 0 HG21 ILE A 19 0.944 1.175 -0.617 1.00 1.21 H new ATOM 0 HG22 ILE A 19 -0.052 2.514 0.002 1.00 1.21 H new ATOM 0 HG23 ILE A 19 -0.252 0.875 0.666 1.00 1.21 H new ATOM 0 HD11 ILE A 19 0.264 -1.773 -2.599 1.00 1.88 H new ATOM 0 HD12 ILE A 19 0.496 -0.115 -3.202 1.00 1.88 H new ATOM 0 HD13 ILE A 19 1.088 -0.564 -1.585 1.00 1.88 H new