USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 3 SER OG : rot -34:sc= 0.109 USER MOD Single : A 8 HIS : no HE2:sc= -1.49 K(o=-1.5,f=-3.7!) USER MOD Single : A 9 GLN : amide:sc=-0.00467 X(o=-0.0047,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 38 N SER A 3 -6.073 -5.642 -5.463 1.00 0.00 N ATOM 39 CA SER A 3 -7.337 -5.971 -6.111 1.00 0.00 C ATOM 40 C SER A 3 -8.172 -6.884 -5.220 1.00 0.00 C ATOM 41 O SER A 3 -9.360 -7.089 -5.466 1.00 0.00 O ATOM 42 CB SER A 3 -7.077 -6.659 -7.451 1.00 0.00 C ATOM 43 OG SER A 3 -6.321 -7.843 -7.231 1.00 0.00 O ATOM 0 HA SER A 3 -7.887 -5.046 -6.282 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.022 -6.902 -7.938 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.537 -5.988 -8.119 1.00 0.00 H new ATOM 0 HG SER A 3 -5.708 -7.705 -6.479 1.00 0.00 H new ATOM 49 N GLU A 4 -7.539 -7.427 -4.186 1.00 0.00 N ATOM 50 CA GLU A 4 -8.227 -8.314 -3.259 1.00 0.00 C ATOM 51 C GLU A 4 -8.979 -7.505 -2.208 1.00 0.00 C ATOM 52 O GLU A 4 -10.003 -7.944 -1.685 1.00 0.00 O ATOM 53 CB GLU A 4 -7.219 -9.237 -2.572 1.00 0.00 C ATOM 54 CG GLU A 4 -6.524 -10.105 -3.623 1.00 0.00 C ATOM 55 CD GLU A 4 -5.557 -11.070 -2.944 1.00 0.00 C ATOM 56 OE1 GLU A 4 -5.391 -10.962 -1.740 1.00 0.00 O ATOM 57 OE2 GLU A 4 -4.999 -11.903 -3.638 1.00 0.00 O ATOM 0 H GLU A 4 -6.555 -7.269 -3.970 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.942 -8.915 -3.821 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.482 -8.647 -2.027 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.726 -9.867 -1.842 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.266 -10.662 -4.195 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.985 -9.474 -4.330 1.00 0.00 H new ATOM 64 N LEU A 5 -8.465 -6.318 -1.912 1.00 0.00 N ATOM 65 CA LEU A 5 -9.086 -5.443 -0.931 1.00 0.00 C ATOM 66 C LEU A 5 -10.324 -4.793 -1.530 1.00 0.00 C ATOM 67 O LEU A 5 -11.410 -4.827 -0.952 1.00 0.00 O ATOM 68 CB LEU A 5 -8.086 -4.361 -0.532 1.00 0.00 C ATOM 69 CG LEU A 5 -8.263 -4.000 0.947 1.00 0.00 C ATOM 70 CD1 LEU A 5 -7.040 -3.227 1.427 1.00 0.00 C ATOM 71 CD2 LEU A 5 -9.513 -3.135 1.116 1.00 0.00 C ATOM 0 H LEU A 5 -7.619 -5.941 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 5 -9.377 -6.023 -0.055 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -7.069 -4.711 -0.710 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -8.231 -3.475 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.372 -4.912 1.535 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.163 -2.969 2.479 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.149 -3.844 1.306 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.932 -2.315 0.840 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.638 -2.879 2.168 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -9.406 -2.222 0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.387 -3.687 0.770 1.00 0.00 H new ATOM 83 N ILE A 6 -10.136 -4.206 -2.703 1.00 0.00 N ATOM 84 CA ILE A 6 -11.209 -3.546 -3.409 1.00 0.00 C ATOM 85 C ILE A 6 -12.318 -4.531 -3.717 1.00 0.00 C ATOM 86 O ILE A 6 -13.476 -4.157 -3.894 1.00 0.00 O ATOM 87 CB ILE A 6 -10.657 -2.974 -4.699 1.00 0.00 C ATOM 88 CG1 ILE A 6 -9.487 -2.038 -4.388 1.00 0.00 C ATOM 89 CG2 ILE A 6 -11.751 -2.204 -5.416 1.00 0.00 C ATOM 90 CD1 ILE A 6 -8.805 -1.621 -5.693 1.00 0.00 C ATOM 0 H ILE A 6 -9.238 -4.177 -3.185 1.00 0.00 H new ATOM 0 HA ILE A 6 -11.619 -2.748 -2.790 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.306 -3.786 -5.336 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -9.844 -1.157 -3.855 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -8.771 -2.538 -3.735 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -11.357 -1.791 -6.345 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -12.581 -2.874 -5.640 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -12.102 -1.393 -4.779 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -7.972 -0.954 -5.471 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -8.434 -2.507 -6.209 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -9.523 -1.105 -6.330 1.00 0.00 H new ATOM 102 N VAL A 7 -11.941 -5.792 -3.779 1.00 0.00 N ATOM 103 CA VAL A 7 -12.871 -6.858 -4.063 1.00 0.00 C ATOM 104 C VAL A 7 -13.771 -7.100 -2.865 1.00 0.00 C ATOM 105 O VAL A 7 -14.986 -7.236 -2.989 1.00 0.00 O ATOM 106 CB VAL A 7 -12.052 -8.107 -4.407 1.00 0.00 C ATOM 107 CG1 VAL A 7 -12.572 -9.323 -3.649 1.00 0.00 C ATOM 108 CG2 VAL A 7 -12.119 -8.359 -5.909 1.00 0.00 C ATOM 0 H VAL A 7 -10.981 -6.103 -3.633 1.00 0.00 H new ATOM 0 HA VAL A 7 -13.517 -6.599 -4.902 1.00 0.00 H new ATOM 0 HB VAL A 7 -11.017 -7.940 -4.110 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -11.975 -10.197 -3.910 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -12.500 -9.141 -2.577 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.613 -9.502 -3.918 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.537 -9.247 -6.155 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -13.157 -8.511 -6.206 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -11.712 -7.499 -6.441 1.00 0.00 H new ATOM 118 N HIS A 8 -13.151 -7.144 -1.710 1.00 0.00 N ATOM 119 CA HIS A 8 -13.881 -7.361 -0.468 1.00 0.00 C ATOM 120 C HIS A 8 -14.689 -6.120 -0.123 1.00 0.00 C ATOM 121 O HIS A 8 -15.692 -6.186 0.588 1.00 0.00 O ATOM 122 CB HIS A 8 -12.905 -7.676 0.668 1.00 0.00 C ATOM 123 CG HIS A 8 -13.674 -8.121 1.881 1.00 0.00 C ATOM 124 ND1 HIS A 8 -14.469 -7.253 2.612 1.00 0.00 N ATOM 125 CD2 HIS A 8 -13.780 -9.341 2.504 1.00 0.00 C ATOM 126 CE1 HIS A 8 -15.013 -7.954 3.623 1.00 0.00 C ATOM 127 NE2 HIS A 8 -14.626 -9.232 3.604 1.00 0.00 N ATOM 0 H HIS A 8 -12.143 -7.033 -1.596 1.00 0.00 H new ATOM 0 HA HIS A 8 -14.557 -8.206 -0.598 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -12.210 -8.456 0.359 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -12.309 -6.794 0.905 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -14.615 -6.262 2.419 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -13.283 -10.246 2.188 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -15.681 -7.534 4.360 1.00 0.00 H new ATOM 135 N GLN A 9 -14.228 -4.988 -0.634 1.00 0.00 N ATOM 136 CA GLN A 9 -14.871 -3.716 -0.401 1.00 0.00 C ATOM 137 C GLN A 9 -16.047 -3.511 -1.358 1.00 0.00 C ATOM 138 O GLN A 9 -17.055 -2.905 -0.993 1.00 0.00 O ATOM 139 CB GLN A 9 -13.819 -2.630 -0.618 1.00 0.00 C ATOM 140 CG GLN A 9 -13.153 -2.251 0.713 1.00 0.00 C ATOM 141 CD GLN A 9 -13.745 -0.952 1.253 1.00 0.00 C ATOM 142 OE1 GLN A 9 -14.945 -0.713 1.119 1.00 0.00 O ATOM 143 NE2 GLN A 9 -12.969 -0.096 1.860 1.00 0.00 N ATOM 0 H GLN A 9 -13.396 -4.932 -1.222 1.00 0.00 H new ATOM 0 HA GLN A 9 -15.270 -3.677 0.613 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -13.064 -2.982 -1.321 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -14.283 -1.750 -1.063 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -13.294 -3.052 1.439 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -12.079 -2.137 0.570 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -11.975 -0.297 1.969 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -13.357 0.774 2.225 1.00 0.00 H new ATOM 152 N ARG A 10 -15.911 -4.010 -2.585 1.00 0.00 N ATOM 153 CA ARG A 10 -16.968 -3.863 -3.575 1.00 0.00 C ATOM 154 C ARG A 10 -18.134 -4.796 -3.259 1.00 0.00 C ATOM 155 O ARG A 10 -19.265 -4.561 -3.687 1.00 0.00 O ATOM 156 CB ARG A 10 -16.419 -4.146 -4.986 1.00 0.00 C ATOM 157 CG ARG A 10 -16.409 -5.657 -5.280 1.00 0.00 C ATOM 158 CD ARG A 10 -17.651 -6.037 -6.095 1.00 0.00 C ATOM 159 NE ARG A 10 -17.882 -7.475 -6.020 1.00 0.00 N ATOM 160 CZ ARG A 10 -17.154 -8.325 -6.736 1.00 0.00 C ATOM 161 NH1 ARG A 10 -16.211 -7.878 -7.520 1.00 0.00 N ATOM 162 NH2 ARG A 10 -17.380 -9.608 -6.654 1.00 0.00 N ATOM 0 H ARG A 10 -15.087 -4.514 -2.912 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.333 -2.837 -3.542 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.030 -3.631 -5.728 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -15.408 -3.748 -5.074 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.507 -5.924 -5.830 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -16.390 -6.218 -4.346 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -18.521 -5.501 -5.716 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.519 -5.736 -7.134 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.615 -7.834 -5.408 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -16.033 -6.876 -7.583 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.652 -8.531 -8.069 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -18.116 -9.958 -6.040 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -16.821 -10.260 -7.204 1.00 0.00 H new