USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=3 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 :FLIP amide:sc= 0 F(o=-0.97,f=0) USER MOD Single : A 8 TYR OH : rot -21:sc= 1.06 USER MOD Single : A 11 MET CE :methyl 156:sc= -0.177 (180deg=-0.755) USER MOD ----------------------------------------------------------------- ATOM 50 N LEU A 4 4.540 -10.199 -12.538 1.00 0.00 N ATOM 51 CA LEU A 4 3.184 -9.752 -12.767 1.00 0.00 C ATOM 52 C LEU A 4 2.192 -10.338 -11.770 1.00 0.00 C ATOM 53 O LEU A 4 2.447 -11.304 -11.057 1.00 0.00 O ATOM 54 CB LEU A 4 2.757 -10.124 -14.216 1.00 0.00 C ATOM 55 CG LEU A 4 3.312 -9.166 -15.280 1.00 0.00 C ATOM 56 CD1 LEU A 4 2.496 -9.236 -16.547 1.00 0.00 C ATOM 57 CD2 LEU A 4 3.159 -7.715 -14.889 1.00 0.00 C ATOM 0 HA LEU A 4 3.170 -8.671 -12.629 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.095 -11.136 -14.438 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.669 -10.131 -14.276 1.00 0.00 H new ATOM 0 HG LEU A 4 4.353 -9.467 -15.396 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.910 -8.548 -17.285 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.524 -10.252 -16.942 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.464 -8.959 -16.331 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.567 -7.081 -15.676 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.103 -7.485 -14.750 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.696 -7.530 -13.959 1.00 0.00 H new ATOM 69 N GLN A 5 1.000 -9.702 -11.723 1.00 0.00 N ATOM 70 CA GLN A 5 -0.138 -10.000 -10.893 1.00 0.00 C ATOM 71 C GLN A 5 -1.260 -10.527 -11.798 1.00 0.00 C ATOM 72 O GLN A 5 -1.002 -11.030 -12.891 1.00 0.00 O ATOM 73 CB GLN A 5 -0.490 -8.709 -10.075 1.00 0.00 C ATOM 74 CG GLN A 5 -0.019 -7.330 -10.636 1.00 0.00 C ATOM 75 CD GLN A 5 1.255 -6.752 -10.006 1.00 0.00 C ATOM 76 OE1 GLN A 5 2.352 -7.528 -9.906 1.00 0.00 O flip ATOM 77 NE2 GLN A 5 1.304 -5.582 -9.657 1.00 0.00 N flip ATOM 0 H GLN A 5 0.817 -8.900 -12.326 1.00 0.00 H new ATOM 0 HA GLN A 5 0.050 -10.783 -10.158 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.574 -8.671 -9.963 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.070 -8.823 -9.076 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.143 -7.432 -11.709 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.826 -6.610 -10.503 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.475 -4.992 -9.732 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.174 -5.195 -9.291 1.00 0.00 H new ATOM 86 N ASP A 6 -2.537 -10.430 -11.362 1.00 0.00 N ATOM 87 CA ASP A 6 -3.756 -10.858 -12.028 1.00 0.00 C ATOM 88 C ASP A 6 -4.237 -9.914 -13.133 1.00 0.00 C ATOM 89 O ASP A 6 -4.433 -10.325 -14.277 1.00 0.00 O ATOM 90 CB ASP A 6 -4.870 -11.096 -10.940 1.00 0.00 C ATOM 91 CG ASP A 6 -4.947 -9.989 -9.877 1.00 0.00 C ATOM 92 OD1 ASP A 6 -3.879 -9.609 -9.318 1.00 0.00 O ATOM 93 OD2 ASP A 6 -6.074 -9.489 -9.649 1.00 0.00 O ATOM 0 H ASP A 6 -2.742 -10.012 -10.455 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.532 -11.788 -12.551 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.837 -11.178 -11.436 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.684 -12.049 -10.445 1.00 0.00 H new ATOM 98 N ASP A 7 -4.438 -8.613 -12.804 1.00 0.00 N ATOM 99 CA ASP A 7 -4.894 -7.570 -13.713 1.00 0.00 C ATOM 100 C ASP A 7 -3.728 -6.676 -14.158 1.00 0.00 C ATOM 101 O ASP A 7 -3.718 -5.469 -13.934 1.00 0.00 O ATOM 102 CB ASP A 7 -6.041 -6.772 -12.997 1.00 0.00 C ATOM 103 CG ASP A 7 -7.280 -6.591 -13.862 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.256 -6.923 -15.075 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.286 -6.106 -13.289 1.00 0.00 O ATOM 0 H ASP A 7 -4.276 -8.265 -11.859 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.291 -8.005 -14.630 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.319 -7.293 -12.081 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.664 -5.792 -12.705 1.00 0.00 H new ATOM 110 N TYR A 8 -2.708 -7.293 -14.809 1.00 0.00 N ATOM 111 CA TYR A 8 -1.495 -6.663 -15.327 1.00 0.00 C ATOM 112 C TYR A 8 -0.760 -7.628 -16.222 1.00 0.00 C ATOM 113 O TYR A 8 -0.460 -8.759 -15.858 1.00 0.00 O ATOM 114 CB TYR A 8 -0.671 -5.836 -14.266 1.00 0.00 C ATOM 115 CG TYR A 8 0.671 -5.265 -14.691 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.966 -4.816 -15.962 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.695 -5.218 -13.780 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.198 -4.357 -16.325 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.935 -4.757 -14.127 1.00 0.00 C ATOM 120 CZ TYR A 8 3.206 -4.322 -15.400 1.00 0.00 C ATOM 121 OH TYR A 8 4.490 -3.851 -15.729 1.00 0.00 O ATOM 0 H TYR A 8 -2.724 -8.297 -14.989 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.767 -5.836 -15.982 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.295 -5.008 -13.931 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.502 -6.478 -13.401 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.183 -4.829 -16.706 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.519 -5.552 -12.768 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.377 -4.023 -17.336 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.718 -4.735 -13.383 1.00 0.00 H new ATOM 0 HH TYR A 8 4.617 -3.897 -16.700 1.00 0.00 H new ATOM 131 N GLU A 9 -0.469 -7.097 -17.443 1.00 0.00 N ATOM 132 CA GLU A 9 0.217 -7.652 -18.573 1.00 0.00 C ATOM 133 C GLU A 9 1.056 -6.518 -19.090 1.00 0.00 C ATOM 134 O GLU A 9 0.580 -5.397 -19.271 1.00 0.00 O ATOM 135 CB GLU A 9 -0.690 -8.267 -19.671 1.00 0.00 C ATOM 136 CG GLU A 9 0.074 -8.949 -20.848 1.00 0.00 C ATOM 137 CD GLU A 9 0.145 -10.457 -20.720 1.00 0.00 C ATOM 138 OE1 GLU A 9 -0.187 -11.006 -19.637 1.00 0.00 O ATOM 139 OE2 GLU A 9 0.541 -11.076 -21.739 1.00 0.00 O ATOM 0 H GLU A 9 -0.764 -6.143 -17.651 1.00 0.00 H new ATOM 0 HA GLU A 9 0.803 -8.518 -18.267 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.347 -9.003 -19.208 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.327 -7.482 -20.077 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.416 -8.693 -21.787 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.086 -8.547 -20.897 1.00 0.00 H new ATOM 146 N ASP A 10 2.364 -6.788 -19.336 1.00 0.00 N ATOM 147 CA ASP A 10 3.394 -5.883 -19.826 1.00 0.00 C ATOM 148 C ASP A 10 3.269 -5.447 -21.302 1.00 0.00 C ATOM 149 O ASP A 10 4.141 -5.644 -22.146 1.00 0.00 O ATOM 150 CB ASP A 10 4.781 -6.555 -19.518 1.00 0.00 C ATOM 151 CG ASP A 10 5.671 -5.656 -18.679 1.00 0.00 C ATOM 152 OD1 ASP A 10 5.142 -4.837 -17.879 1.00 0.00 O ATOM 153 OD2 ASP A 10 6.911 -5.803 -18.811 1.00 0.00 O ATOM 0 H ASP A 10 2.738 -7.724 -19.179 1.00 0.00 H new ATOM 0 HA ASP A 10 3.278 -4.934 -19.302 1.00 0.00 H new ATOM 0 HB2 ASP A 10 4.620 -7.497 -18.994 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.285 -6.793 -20.455 1.00 0.00 H new ATOM 158 N MET A 11 2.112 -4.820 -21.614 1.00 0.00 N ATOM 159 CA MET A 11 1.702 -4.293 -22.905 1.00 0.00 C ATOM 160 C MET A 11 1.061 -2.954 -22.601 1.00 0.00 C ATOM 161 O MET A 11 0.083 -2.524 -23.207 1.00 0.00 O ATOM 162 CB MET A 11 0.774 -5.255 -23.717 1.00 0.00 C ATOM 163 CG MET A 11 -0.350 -5.981 -22.938 1.00 0.00 C ATOM 164 SD MET A 11 -2.008 -5.250 -23.106 1.00 0.00 S ATOM 165 CE MET A 11 -2.174 -4.819 -21.348 1.00 0.00 C ATOM 0 H MET A 11 1.396 -4.665 -20.904 1.00 0.00 H new ATOM 0 HA MET A 11 2.559 -4.183 -23.570 1.00 0.00 H new ATOM 0 HB2 MET A 11 0.312 -4.680 -24.519 1.00 0.00 H new ATOM 0 HB3 MET A 11 1.402 -6.012 -24.188 1.00 0.00 H new ATOM 0 HG2 MET A 11 -0.392 -7.017 -23.274 1.00 0.00 H new ATOM 0 HG3 MET A 11 -0.084 -5.999 -21.881 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.886 -4.001 -21.240 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.531 -5.686 -20.793 1.00 0.00 H new ATOM 0 HE3 MET A 11 -1.205 -4.511 -20.956 1.00 0.00 H new