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= -1.58! C(o=-1.6!,f=-7.4!) 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 4.042 -9.788 -12.713 1.00 0.00 N ATOM 51 CA LEU A 4 2.614 -9.900 -12.897 1.00 0.00 C ATOM 52 C LEU A 4 1.891 -10.609 -11.746 1.00 0.00 C ATOM 53 O LEU A 4 2.249 -11.725 -11.368 1.00 0.00 O ATOM 54 CB LEU A 4 2.408 -10.658 -14.268 1.00 0.00 C ATOM 55 CG LEU A 4 1.348 -10.100 -15.244 1.00 0.00 C ATOM 56 CD1 LEU A 4 0.229 -9.367 -14.563 1.00 0.00 C ATOM 57 CD2 LEU A 4 1.868 -9.113 -16.298 1.00 0.00 C ATOM 0 HA LEU A 4 2.169 -8.905 -12.909 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.366 -10.677 -14.788 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.146 -11.692 -14.044 1.00 0.00 H new ATOM 0 HG LEU A 4 1.014 -11.021 -15.721 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.476 -9.004 -15.311 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.284 -10.042 -13.878 1.00 0.00 H new ATOM 0 HD13 LEU A 4 0.634 -8.522 -14.006 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.042 -8.785 -16.929 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.310 -8.249 -15.801 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.622 -9.602 -16.914 1.00 0.00 H new ATOM 69 N GLN A 5 0.839 -9.947 -11.173 1.00 0.00 N ATOM 70 CA GLN A 5 -0.002 -10.401 -10.079 1.00 0.00 C ATOM 71 C GLN A 5 -1.260 -11.096 -10.614 1.00 0.00 C ATOM 72 O GLN A 5 -1.418 -12.301 -10.439 1.00 0.00 O ATOM 73 CB GLN A 5 -0.369 -9.230 -9.091 1.00 0.00 C ATOM 74 CG GLN A 5 0.074 -7.777 -9.421 1.00 0.00 C ATOM 75 CD GLN A 5 -0.387 -7.310 -10.785 1.00 0.00 C ATOM 76 OE1 GLN A 5 0.450 -7.236 -11.666 1.00 0.00 O ATOM 77 NE2 GLN A 5 -1.681 -7.100 -11.057 1.00 0.00 N ATOM 0 H GLN A 5 0.559 -9.024 -11.504 1.00 0.00 H new ATOM 0 HA GLN A 5 0.571 -11.129 -9.505 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.454 -9.223 -8.983 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.047 -9.484 -8.116 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.319 -7.102 -8.661 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.161 -7.715 -9.371 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.376 -7.164 -10.313 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -1.972 -6.876 -12.009 1.00 0.00 H new ATOM 86 N ASP A 6 -2.172 -10.331 -11.276 1.00 0.00 N ATOM 87 CA ASP A 6 -3.419 -10.842 -11.840 1.00 0.00 C ATOM 88 C ASP A 6 -3.821 -9.976 -13.041 1.00 0.00 C ATOM 89 O ASP A 6 -3.715 -10.379 -14.199 1.00 0.00 O ATOM 90 CB ASP A 6 -4.558 -10.868 -10.744 1.00 0.00 C ATOM 91 CG ASP A 6 -5.153 -12.254 -10.486 1.00 0.00 C ATOM 92 OD1 ASP A 6 -5.240 -13.091 -11.422 1.00 0.00 O ATOM 93 OD2 ASP A 6 -5.575 -12.467 -9.319 1.00 0.00 O ATOM 0 H ASP A 6 -2.044 -9.330 -11.426 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.272 -11.868 -12.179 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.155 -10.479 -9.809 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.357 -10.194 -11.052 1.00 0.00 H new ATOM 98 N ASP A 7 -4.307 -8.736 -12.778 1.00 0.00 N ATOM 99 CA ASP A 7 -4.772 -7.705 -13.696 1.00 0.00 C ATOM 100 C ASP A 7 -3.692 -6.767 -14.270 1.00 0.00 C ATOM 101 O ASP A 7 -3.653 -5.577 -13.950 1.00 0.00 O ATOM 102 CB ASP A 7 -5.888 -6.898 -12.936 1.00 0.00 C ATOM 103 CG ASP A 7 -5.513 -6.410 -11.516 1.00 0.00 C ATOM 104 OD1 ASP A 7 -4.769 -7.131 -10.785 1.00 0.00 O ATOM 105 OD2 ASP A 7 -5.990 -5.303 -11.149 1.00 0.00 O ATOM 0 H ASP A 7 -4.384 -8.417 -11.812 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.146 -8.204 -14.590 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.158 -6.031 -13.539 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.777 -7.524 -12.862 1.00 0.00 H new ATOM 110 N TYR A 8 -2.789 -7.292 -15.140 1.00 0.00 N ATOM 111 CA TYR A 8 -1.709 -6.533 -15.761 1.00 0.00 C ATOM 112 C TYR A 8 -1.243 -7.270 -17.038 1.00 0.00 C ATOM 113 O TYR A 8 -1.700 -8.375 -17.333 1.00 0.00 O ATOM 114 CB TYR A 8 -0.719 -6.074 -14.611 1.00 0.00 C ATOM 115 CG TYR A 8 0.645 -5.637 -15.012 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.817 -4.718 -15.991 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.759 -6.169 -14.445 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.050 -4.342 -16.403 1.00 0.00 C ATOM 119 CE2 TYR A 8 3.001 -5.815 -14.839 1.00 0.00 C ATOM 120 CZ TYR A 8 3.175 -4.887 -15.832 1.00 0.00 C ATOM 121 OH TYR A 8 4.460 -4.502 -16.260 1.00 0.00 O ATOM 0 H TYR A 8 -2.805 -8.272 -15.424 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.962 -5.570 -16.204 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.190 -5.253 -14.070 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.614 -6.900 -13.908 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.051 -4.274 -16.455 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.648 -6.897 -13.655 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.151 -3.607 -17.188 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.862 -6.266 -14.369 1.00 0.00 H new ATOM 0 HH TYR A 8 5.136 -4.989 -15.744 1.00 0.00 H new ATOM 131 N GLU A 9 -0.320 -6.657 -17.819 1.00 0.00 N ATOM 132 CA GLU A 9 0.270 -7.139 -19.057 1.00 0.00 C ATOM 133 C GLU A 9 1.617 -6.442 -19.216 1.00 0.00 C ATOM 134 O GLU A 9 2.598 -6.888 -18.626 1.00 0.00 O ATOM 135 CB GLU A 9 -0.783 -7.148 -20.223 1.00 0.00 C ATOM 136 CG GLU A 9 -0.406 -6.827 -21.701 1.00 0.00 C ATOM 137 CD GLU A 9 -0.825 -5.407 -22.043 1.00 0.00 C ATOM 138 OE1 GLU A 9 -0.494 -4.525 -21.203 1.00 0.00 O ATOM 139 OE2 GLU A 9 -1.472 -5.174 -23.095 1.00 0.00 O ATOM 0 H GLU A 9 0.049 -5.741 -17.564 1.00 0.00 H new ATOM 0 HA GLU A 9 0.531 -8.197 -19.064 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.235 -8.140 -20.226 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.565 -6.442 -19.941 1.00 0.00 H new ATOM 0 HG2 GLU A 9 0.668 -6.944 -21.845 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.896 -7.532 -22.372 1.00 0.00 H new ATOM 146 N ASP A 10 1.702 -5.347 -19.992 1.00 0.00 N ATOM 147 CA ASP A 10 2.929 -4.579 -20.224 1.00 0.00 C ATOM 148 C ASP A 10 2.714 -3.198 -20.860 1.00 0.00 C ATOM 149 O ASP A 10 3.618 -2.364 -20.867 1.00 0.00 O ATOM 150 CB ASP A 10 4.051 -5.391 -20.986 1.00 0.00 C ATOM 151 CG ASP A 10 3.628 -5.935 -22.355 1.00 0.00 C ATOM 152 OD1 ASP A 10 3.692 -5.127 -23.318 1.00 0.00 O ATOM 153 OD2 ASP A 10 3.286 -7.142 -22.478 1.00 0.00 O ATOM 0 H ASP A 10 0.896 -4.965 -20.486 1.00 0.00 H new ATOM 0 HA ASP A 10 3.294 -4.390 -19.215 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.920 -4.747 -21.119 1.00 0.00 H new ATOM 0 HB3 ASP A 10 4.366 -6.226 -20.360 1.00 0.00 H new ATOM 158 N MET A 11 1.506 -2.882 -21.416 1.00 0.00 N ATOM 159 CA MET A 11 1.146 -1.610 -22.051 1.00 0.00 C ATOM 160 C MET A 11 0.326 -0.769 -21.077 1.00 0.00 C ATOM 161 O MET A 11 -0.670 -0.120 -21.401 1.00 0.00 O ATOM 162 CB MET A 11 0.396 -1.860 -23.391 1.00 0.00 C ATOM 163 CG MET A 11 1.375 -2.133 -24.550 1.00 0.00 C ATOM 164 SD MET A 11 0.847 -3.455 -25.682 1.00 0.00 S ATOM 165 CE MET A 11 2.406 -3.508 -26.614 1.00 0.00 C ATOM 0 H MET A 11 0.734 -3.548 -21.426 1.00 0.00 H new ATOM 0 HA MET A 11 2.050 -1.053 -22.296 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.279 -2.708 -23.277 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.219 -0.993 -23.631 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.509 -1.214 -25.121 1.00 0.00 H new ATOM 0 HG3 MET A 11 2.348 -2.394 -24.134 1.00 0.00 H new ATOM 0 HE1 MET A 11 2.338 -4.266 -27.394 1.00 0.00 H new ATOM 0 HE2 MET A 11 2.591 -2.535 -27.068 1.00 0.00 H new ATOM 0 HE3 MET A 11 3.225 -3.755 -25.939 1.00 0.00 H new