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= -1.6! USER MOD ----------------------------------------------------------------- ATOM 57 N LEU A 5 -3.344 -1.065 -2.091 1.00 0.18 N ATOM 58 CA LEU A 5 -4.318 -0.039 -2.442 1.00 0.26 C ATOM 59 C LEU A 5 -3.894 1.351 -1.987 1.00 0.30 C ATOM 60 O LEU A 5 -4.270 1.813 -0.911 1.00 0.44 O ATOM 61 CB LEU A 5 -5.684 -0.389 -1.868 1.00 0.37 C ATOM 62 CG LEU A 5 -6.406 -1.503 -2.612 1.00 0.45 C ATOM 63 CD1 LEU A 5 -7.632 -1.953 -1.833 1.00 0.55 C ATOM 64 CD2 LEU A 5 -6.790 -1.038 -4.006 1.00 0.66 C ATOM 0 HA LEU A 5 -4.377 -0.014 -3.530 1.00 0.26 H new ATOM 0 HB2 LEU A 5 -5.563 -0.683 -0.825 1.00 0.37 H new ATOM 0 HB3 LEU A 5 -6.309 0.504 -1.877 1.00 0.37 H new ATOM 0 HG LEU A 5 -5.734 -2.356 -2.708 1.00 0.45 H new ATOM 0 HD11 LEU A 5 -8.137 -2.750 -2.378 1.00 0.55 H new ATOM 0 HD12 LEU A 5 -7.326 -2.321 -0.854 1.00 0.55 H new ATOM 0 HD13 LEU A 5 -8.313 -1.111 -1.708 1.00 0.55 H new ATOM 0 HD21 LEU A 5 -7.306 -1.843 -4.529 1.00 0.66 H new ATOM 0 HD22 LEU A 5 -7.449 -0.173 -3.932 1.00 0.66 H new ATOM 0 HD23 LEU A 5 -5.891 -0.764 -4.559 1.00 0.66 H new ATOM 76 N PRO A 6 -3.171 2.059 -2.855 1.00 0.28 N ATOM 77 CA PRO A 6 -2.777 3.448 -2.628 1.00 0.36 C ATOM 78 C PRO A 6 -3.970 4.401 -2.728 1.00 0.54 C ATOM 79 O PRO A 6 -4.349 4.834 -3.821 1.00 0.73 O ATOM 80 CB PRO A 6 -1.775 3.720 -3.750 1.00 0.43 C ATOM 81 CG PRO A 6 -2.114 2.754 -4.834 1.00 0.54 C ATOM 82 CD PRO A 6 -2.769 1.571 -4.179 1.00 0.31 C ATOM 0 HA PRO A 6 -2.366 3.604 -1.631 1.00 0.36 H new ATOM 0 HB2 PRO A 6 -1.852 4.748 -4.103 1.00 0.43 H new ATOM 0 HB3 PRO A 6 -0.751 3.578 -3.404 1.00 0.43 H new ATOM 0 HG2 PRO A 6 -2.784 3.211 -5.562 1.00 0.54 H new ATOM 0 HG3 PRO A 6 -1.217 2.449 -5.373 1.00 0.54 H new ATOM 0 HD2 PRO A 6 -3.629 1.226 -4.753 1.00 0.31 H new ATOM 0 HD3 PRO A 6 -2.080 0.730 -4.100 1.00 0.31 H new ATOM 90 N GLY A 7 -4.623 4.641 -1.603 1.00 0.82 N ATOM 91 CA GLY A 7 -5.826 5.452 -1.609 1.00 1.07 C ATOM 92 C GLY A 7 -5.747 6.649 -0.682 1.00 1.36 C ATOM 93 O GLY A 7 -6.758 7.063 -0.108 1.00 2.28 O ATOM 0 H GLY A 7 -4.344 4.291 -0.686 1.00 0.82 H new ATOM 0 HA2 GLY A 7 -6.016 5.800 -2.624 1.00 1.07 H new ATOM 0 HA3 GLY A 7 -6.675 4.833 -1.320 1.00 1.07 H new ATOM 97 N GLY A 8 -4.562 7.220 -0.541 1.00 1.22 N ATOM 98 CA GLY A 8 -4.399 8.380 0.308 1.00 1.57 C ATOM 99 C GLY A 8 -3.390 8.150 1.411 1.00 1.36 C ATOM 100 O GLY A 8 -3.722 8.231 2.595 1.00 1.63 O ATOM 0 H GLY A 8 -3.709 6.901 -1.000 1.00 1.22 H new ATOM 0 HA2 GLY A 8 -4.083 9.229 -0.298 1.00 1.57 H new ATOM 0 HA3 GLY A 8 -5.361 8.643 0.748 1.00 1.57 H new ATOM 104 N GLY A 9 -2.171 7.813 1.024 1.00 1.16 N ATOM 105 CA GLY A 9 -1.123 7.555 1.989 1.00 1.24 C ATOM 106 C GLY A 9 0.163 7.140 1.315 1.00 1.04 C ATOM 107 O GLY A 9 0.954 7.987 0.893 1.00 1.58 O ATOM 0 H GLY A 9 -1.886 7.713 0.050 1.00 1.16 H new ATOM 0 HA2 GLY A 9 -0.949 8.450 2.586 1.00 1.24 H new ATOM 0 HA3 GLY A 9 -1.444 6.771 2.675 1.00 1.24 H new ATOM 111 N GLY A 10 0.301 5.845 1.082 1.00 0.67 N ATOM 112 CA GLY A 10 1.433 5.343 0.345 1.00 0.57 C ATOM 113 C GLY A 10 0.997 4.750 -0.972 1.00 0.46 C ATOM 114 O GLY A 10 -0.078 5.076 -1.475 1.00 0.55 O ATOM 0 H GLY A 10 -0.357 5.131 1.394 1.00 0.67 H new ATOM 0 HA2 GLY A 10 2.144 6.150 0.168 1.00 0.57 H new ATOM 0 HA3 GLY A 10 1.950 4.587 0.936 1.00 0.57 H new ATOM 118 N VAL A 11 1.798 3.858 -1.521 1.00 0.32 N ATOM 119 CA VAL A 11 1.457 3.216 -2.781 1.00 0.23 C ATOM 120 C VAL A 11 1.496 1.694 -2.612 1.00 0.18 C ATOM 121 O VAL A 11 1.816 1.198 -1.532 1.00 0.28 O ATOM 122 CB VAL A 11 2.415 3.661 -3.919 1.00 0.26 C ATOM 123 CG1 VAL A 11 1.823 3.373 -5.292 1.00 0.28 C ATOM 124 CG2 VAL A 11 2.760 5.139 -3.795 1.00 0.41 C ATOM 0 H VAL A 11 2.687 3.560 -1.118 1.00 0.32 H new ATOM 0 HA VAL A 11 0.449 3.521 -3.061 1.00 0.23 H new ATOM 0 HB VAL A 11 3.331 3.079 -3.816 1.00 0.26 H new ATOM 0 HG11 VAL A 11 2.520 3.697 -6.064 1.00 0.28 H new ATOM 0 HG12 VAL A 11 1.642 2.303 -5.393 1.00 0.28 H new ATOM 0 HG13 VAL A 11 0.882 3.912 -5.403 1.00 0.28 H new ATOM 0 HG21 VAL A 11 3.432 5.425 -4.604 1.00 0.41 H new ATOM 0 HG22 VAL A 11 1.847 5.732 -3.855 1.00 0.41 H new ATOM 0 HG23 VAL A 11 3.248 5.320 -2.837 1.00 0.41 H new ATOM 134 N CYS A 12 1.124 0.966 -3.655 1.00 0.15 N ATOM 135 CA CYS A 12 1.098 -0.492 -3.613 1.00 0.15 C ATOM 136 C CYS A 12 2.497 -1.067 -3.405 1.00 0.16 C ATOM 137 O CYS A 12 3.314 -1.070 -4.325 1.00 0.23 O ATOM 138 CB CYS A 12 0.522 -1.041 -4.915 1.00 0.17 C ATOM 139 SG CYS A 12 0.352 -2.834 -4.939 1.00 0.21 S ATOM 0 H CYS A 12 0.834 1.364 -4.548 1.00 0.15 H new ATOM 0 HA CYS A 12 0.471 -0.788 -2.772 1.00 0.15 H new ATOM 0 HB2 CYS A 12 -0.456 -0.591 -5.087 1.00 0.17 H new ATOM 0 HB3 CYS A 12 1.163 -0.736 -5.742 1.00 0.17 H new ATOM 0 HG CYS A 12 -0.146 -3.207 -6.080 1.00 0.21 H new ATOM 195 N GLU A 17 3.742 -1.061 5.233 1.00 0.37 N ATOM 196 CA GLU A 17 3.109 -2.364 5.206 1.00 0.51 C ATOM 197 C GLU A 17 3.989 -3.351 4.450 1.00 0.39 C ATOM 198 O GLU A 17 3.809 -4.566 4.540 1.00 0.46 O ATOM 199 CB GLU A 17 1.725 -2.270 4.549 1.00 0.70 C ATOM 200 CG GLU A 17 1.741 -2.206 3.021 1.00 0.93 C ATOM 201 CD GLU A 17 2.169 -0.859 2.455 1.00 1.00 C ATOM 202 OE1 GLU A 17 2.488 0.048 3.254 1.00 1.52 O ATOM 203 OE2 GLU A 17 2.228 -0.707 1.217 1.00 1.26 O ATOM 0 HA GLU A 17 2.981 -2.717 6.229 1.00 0.51 H new ATOM 0 HB2 GLU A 17 1.134 -3.133 4.856 1.00 0.70 H new ATOM 0 HB3 GLU A 17 1.217 -1.384 4.930 1.00 0.70 H new ATOM 0 HG2 GLU A 17 2.414 -2.976 2.644 1.00 0.93 H new ATOM 0 HG3 GLU A 17 0.744 -2.443 2.649 1.00 0.93 H new ATOM 210 N CYS A 18 4.947 -2.813 3.714 1.00 0.24 N ATOM 211 CA CYS A 18 5.855 -3.626 2.929 1.00 0.16 C ATOM 212 C CYS A 18 7.302 -3.375 3.343 1.00 0.13 C ATOM 213 O CYS A 18 7.967 -4.276 3.857 1.00 0.22 O ATOM 214 CB CYS A 18 5.640 -3.336 1.446 1.00 0.22 C ATOM 215 SG CYS A 18 4.018 -3.854 0.854 1.00 0.35 S ATOM 0 H CYS A 18 5.115 -1.809 3.645 1.00 0.24 H new ATOM 0 HA CYS A 18 5.646 -4.680 3.112 1.00 0.16 H new ATOM 0 HB2 CYS A 18 5.761 -2.267 1.269 1.00 0.22 H new ATOM 0 HB3 CYS A 18 6.411 -3.844 0.867 1.00 0.22 H new ATOM 0 HG CYS A 18 3.908 -3.574 -0.411 1.00 0.35 H new ATOM 220 N ILE A 19 7.772 -2.148 3.162 1.00 0.12 N ATOM 221 CA ILE A 19 9.126 -1.785 3.564 1.00 0.16 C ATOM 222 C ILE A 19 9.107 -0.640 4.578 1.00 0.17 C ATOM 223 O ILE A 19 9.239 -0.870 5.779 1.00 0.26 O ATOM 224 CB ILE A 19 10.010 -1.399 2.354 1.00 0.24 C ATOM 225 CG1 ILE A 19 10.018 -2.529 1.319 1.00 0.33 C ATOM 226 CG2 ILE A 19 11.430 -1.088 2.813 1.00 0.31 C ATOM 227 CD1 ILE A 19 10.878 -2.244 0.109 1.00 1.03 C ATOM 0 H ILE A 19 7.238 -1.388 2.740 1.00 0.12 H new ATOM 0 HA ILE A 19 9.562 -2.669 4.030 1.00 0.16 H new ATOM 0 HB ILE A 19 9.593 -0.506 1.889 1.00 0.24 H new ATOM 0 HG12 ILE A 19 10.371 -3.443 1.796 1.00 0.33 H new ATOM 0 HG13 ILE A 19 8.995 -2.715 0.990 1.00 0.33 H new ATOM 0 HG21 ILE A 19 12.040 -0.818 1.951 1.00 0.31 H new ATOM 0 HG22 ILE A 19 11.411 -0.257 3.518 1.00 0.31 H new ATOM 0 HG23 ILE A 19 11.856 -1.966 3.298 1.00 0.31 H new ATOM 0 HD11 ILE A 19 10.832 -3.090 -0.577 1.00 1.03 H new ATOM 0 HD12 ILE A 19 10.513 -1.348 -0.394 1.00 1.03 H new ATOM 0 HD13 ILE A 19 11.910 -2.088 0.424 1.00 1.03 H new