USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 55 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 5 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LEU A 4 4.368 -9.834 -12.294 1.00 0.00 N ATOM 51 CA LEU A 4 2.976 -9.932 -12.692 1.00 0.00 C ATOM 52 C LEU A 4 2.101 -10.716 -11.691 1.00 0.00 C ATOM 53 O LEU A 4 2.380 -11.864 -11.355 1.00 0.00 O ATOM 54 CB LEU A 4 2.967 -10.587 -14.122 1.00 0.00 C ATOM 55 CG LEU A 4 1.866 -10.172 -15.132 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.535 -9.848 -14.492 1.00 0.00 C ATOM 57 CD2 LEU A 4 2.230 -9.010 -16.065 1.00 0.00 C ATOM 0 HA LEU A 4 2.528 -8.939 -12.708 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.932 -10.381 -14.584 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.901 -11.667 -13.989 1.00 0.00 H new ATOM 0 HG LEU A 4 1.780 -11.078 -15.732 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.181 -9.567 -15.264 1.00 0.00 H new ATOM 0 HD12 LEU A 4 0.166 -10.723 -13.956 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.659 -9.020 -13.794 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.392 -8.801 -16.730 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.453 -8.123 -15.472 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.104 -9.279 -16.657 1.00 0.00 H new ATOM 69 N GLN A 5 1.004 -10.069 -11.201 1.00 0.00 N ATOM 70 CA GLN A 5 0.028 -10.583 -10.256 1.00 0.00 C ATOM 71 C GLN A 5 -1.213 -11.129 -10.985 1.00 0.00 C ATOM 72 O GLN A 5 -1.246 -12.308 -11.334 1.00 0.00 O ATOM 73 CB GLN A 5 -0.343 -9.477 -9.210 1.00 0.00 C ATOM 74 CG GLN A 5 -0.194 -7.986 -9.640 1.00 0.00 C ATOM 75 CD GLN A 5 1.117 -7.369 -9.144 1.00 0.00 C ATOM 76 OE1 GLN A 5 1.372 -7.260 -7.950 1.00 0.00 O ATOM 77 NE2 GLN A 5 1.975 -6.904 -10.076 1.00 0.00 N ATOM 0 H GLN A 5 0.785 -9.115 -11.488 1.00 0.00 H new ATOM 0 HA GLN A 5 0.468 -11.420 -9.714 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.378 -9.636 -8.908 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.274 -9.633 -8.325 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.238 -7.917 -10.727 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.034 -7.412 -9.250 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.753 -7.000 -11.067 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.846 -6.457 -9.790 1.00 0.00 H new ATOM 86 N ASP A 6 -2.247 -10.273 -11.221 1.00 0.00 N ATOM 87 CA ASP A 6 -3.501 -10.617 -11.894 1.00 0.00 C ATOM 88 C ASP A 6 -3.762 -9.685 -13.092 1.00 0.00 C ATOM 89 O ASP A 6 -3.238 -9.922 -14.180 1.00 0.00 O ATOM 90 CB ASP A 6 -4.693 -10.624 -10.885 1.00 0.00 C ATOM 91 CG ASP A 6 -4.542 -11.781 -9.902 1.00 0.00 C ATOM 92 OD1 ASP A 6 -4.651 -12.954 -10.353 1.00 0.00 O ATOM 93 OD2 ASP A 6 -4.332 -11.512 -8.688 1.00 0.00 O ATOM 0 H ASP A 6 -2.214 -9.295 -10.932 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.409 -11.628 -12.291 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.727 -9.679 -10.343 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.636 -10.716 -11.425 1.00 0.00 H new ATOM 98 N ASP A 7 -4.584 -8.595 -12.950 1.00 0.00 N ATOM 99 CA ASP A 7 -4.968 -7.590 -13.963 1.00 0.00 C ATOM 100 C ASP A 7 -3.836 -6.658 -14.460 1.00 0.00 C ATOM 101 O ASP A 7 -3.836 -5.443 -14.266 1.00 0.00 O ATOM 102 CB ASP A 7 -6.173 -6.712 -13.462 1.00 0.00 C ATOM 103 CG ASP A 7 -7.081 -7.469 -12.510 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.611 -7.737 -11.370 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.234 -7.774 -12.903 1.00 0.00 O ATOM 0 H ASP A 7 -5.021 -8.394 -12.051 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.252 -8.195 -14.824 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.789 -5.822 -12.963 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.753 -6.371 -14.320 1.00 0.00 H new ATOM 110 N TYR A 8 -2.823 -7.251 -15.117 1.00 0.00 N ATOM 111 CA TYR A 8 -1.649 -6.600 -15.660 1.00 0.00 C ATOM 112 C TYR A 8 -1.149 -7.467 -16.813 1.00 0.00 C ATOM 113 O TYR A 8 -1.379 -8.673 -16.881 1.00 0.00 O ATOM 114 CB TYR A 8 -0.708 -6.261 -14.448 1.00 0.00 C ATOM 115 CG TYR A 8 0.736 -5.962 -14.735 1.00 0.00 C ATOM 116 CD1 TYR A 8 1.175 -5.171 -15.766 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.678 -6.545 -13.941 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.510 -4.988 -15.982 1.00 0.00 C ATOM 119 CE2 TYR A 8 3.006 -6.374 -14.145 1.00 0.00 C ATOM 120 CZ TYR A 8 3.450 -5.585 -15.175 1.00 0.00 C ATOM 121 OH TYR A 8 4.831 -5.400 -15.389 1.00 0.00 O ATOM 0 H TYR A 8 -2.815 -8.257 -15.285 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.789 -5.628 -16.134 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.130 -5.400 -13.929 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.743 -7.101 -13.754 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.457 -4.688 -16.413 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.354 -7.166 -13.119 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.834 -4.363 -16.801 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.718 -6.861 -13.494 1.00 0.00 H new ATOM 0 HH TYR A 8 5.336 -5.901 -14.716 1.00 0.00 H new ATOM 131 N GLU A 9 -0.432 -6.813 -17.748 1.00 0.00 N ATOM 132 CA GLU A 9 0.186 -7.327 -18.943 1.00 0.00 C ATOM 133 C GLU A 9 1.267 -6.290 -19.173 1.00 0.00 C ATOM 134 O GLU A 9 1.006 -5.095 -18.994 1.00 0.00 O ATOM 135 CB GLU A 9 -0.792 -7.485 -20.154 1.00 0.00 C ATOM 136 CG GLU A 9 -1.671 -6.248 -20.520 1.00 0.00 C ATOM 137 CD GLU A 9 -2.686 -6.561 -21.626 1.00 0.00 C ATOM 138 OE1 GLU A 9 -2.342 -7.363 -22.536 1.00 0.00 O ATOM 139 OE2 GLU A 9 -3.809 -5.988 -21.585 1.00 0.00 O ATOM 0 H GLU A 9 -0.266 -5.811 -17.656 1.00 0.00 H new ATOM 0 HA GLU A 9 0.556 -8.347 -18.839 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.204 -7.755 -21.031 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.457 -8.323 -19.946 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.200 -5.906 -19.631 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.027 -5.430 -20.842 1.00 0.00 H new ATOM 146 N ASP A 10 2.511 -6.690 -19.546 1.00 0.00 N ATOM 147 CA ASP A 10 3.719 -5.901 -19.809 1.00 0.00 C ATOM 148 C ASP A 10 3.681 -4.754 -20.854 1.00 0.00 C ATOM 149 O ASP A 10 4.542 -4.613 -21.719 1.00 0.00 O ATOM 150 CB ASP A 10 4.921 -6.846 -20.192 1.00 0.00 C ATOM 151 CG ASP A 10 4.896 -8.239 -19.569 1.00 0.00 C ATOM 152 OD1 ASP A 10 3.825 -8.912 -19.569 1.00 0.00 O ATOM 153 OD2 ASP A 10 5.982 -8.668 -19.113 1.00 0.00 O ATOM 0 H ASP A 10 2.700 -7.683 -19.681 1.00 0.00 H new ATOM 0 HA ASP A 10 3.830 -5.385 -18.855 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.942 -6.954 -21.276 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.850 -6.356 -19.902 1.00 0.00 H new ATOM 158 N MET A 11 2.642 -3.894 -20.783 1.00 0.00 N ATOM 159 CA MET A 11 2.398 -2.753 -21.651 1.00 0.00 C ATOM 160 C MET A 11 2.404 -1.451 -20.860 1.00 0.00 C ATOM 161 O MET A 11 2.492 -0.360 -21.420 1.00 0.00 O ATOM 162 CB MET A 11 1.046 -2.953 -22.407 1.00 0.00 C ATOM 163 CG MET A 11 1.248 -3.250 -23.900 1.00 0.00 C ATOM 164 SD MET A 11 -0.302 -3.603 -24.788 1.00 0.00 S ATOM 165 CE MET A 11 -0.374 -5.381 -24.413 1.00 0.00 C ATOM 0 H MET A 11 1.917 -3.995 -20.073 1.00 0.00 H new ATOM 0 HA MET A 11 3.202 -2.686 -22.384 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.494 -3.773 -21.948 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.435 -2.057 -22.297 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.739 -2.397 -24.368 1.00 0.00 H new ATOM 0 HG3 MET A 11 1.920 -4.102 -24.005 1.00 0.00 H new ATOM 0 HE1 MET A 11 -1.265 -5.813 -24.869 1.00 0.00 H new ATOM 0 HE2 MET A 11 0.513 -5.873 -24.812 1.00 0.00 H new ATOM 0 HE3 MET A 11 -0.414 -5.524 -23.333 1.00 0.00 H new