USER MOD reduce.3.24.130724 H: found=0, std=0, add=54, rem=0, adj=2 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) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 MET CE :methyl 156:sc= -0.0458 (180deg=-0.41) USER MOD ----------------------------------------------------------------- ATOM 50 N LEU A 4 4.502 -10.140 -12.350 1.00 0.00 N ATOM 51 CA LEU A 4 3.117 -9.824 -12.528 1.00 0.00 C ATOM 52 C LEU A 4 2.226 -10.673 -11.597 1.00 0.00 C ATOM 53 O LEU A 4 2.527 -11.819 -11.279 1.00 0.00 O ATOM 54 CB LEU A 4 2.794 -10.086 -14.020 1.00 0.00 C ATOM 55 CG LEU A 4 2.038 -8.896 -14.568 1.00 0.00 C ATOM 56 CD1 LEU A 4 1.961 -8.821 -16.071 1.00 0.00 C ATOM 57 CD2 LEU A 4 0.647 -8.862 -13.975 1.00 0.00 C ATOM 0 HA LEU A 4 2.916 -8.785 -12.267 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.714 -10.242 -14.584 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.198 -10.993 -14.124 1.00 0.00 H new ATOM 0 HG LEU A 4 2.615 -8.021 -14.270 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.399 -7.933 -16.363 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.968 -8.766 -16.485 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.460 -9.710 -16.454 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.104 -8.004 -14.371 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.118 -9.779 -14.236 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.716 -8.779 -12.890 1.00 0.00 H new ATOM 69 N GLN A 5 1.083 -10.095 -11.139 1.00 0.00 N ATOM 70 CA GLN A 5 0.081 -10.654 -10.269 1.00 0.00 C ATOM 71 C GLN A 5 -1.158 -11.100 -11.073 1.00 0.00 C ATOM 72 O GLN A 5 -1.162 -12.182 -11.657 1.00 0.00 O ATOM 73 CB GLN A 5 -0.261 -9.596 -9.172 1.00 0.00 C ATOM 74 CG GLN A 5 -0.293 -8.093 -9.597 1.00 0.00 C ATOM 75 CD GLN A 5 0.963 -7.332 -9.168 1.00 0.00 C ATOM 76 OE1 GLN A 5 1.244 -7.128 -7.993 1.00 0.00 O ATOM 77 NE2 GLN A 5 1.767 -6.833 -10.131 1.00 0.00 N ATOM 0 H GLN A 5 0.844 -9.141 -11.409 1.00 0.00 H new ATOM 0 HA GLN A 5 0.458 -11.552 -9.780 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.237 -9.848 -8.756 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.466 -9.701 -8.366 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.400 -8.028 -10.680 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.170 -7.615 -9.160 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.546 -6.994 -11.114 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.595 -6.295 -9.876 1.00 0.00 H new ATOM 86 N ASP A 6 -2.241 -10.271 -11.106 1.00 0.00 N ATOM 87 CA ASP A 6 -3.508 -10.513 -11.797 1.00 0.00 C ATOM 88 C ASP A 6 -3.733 -9.647 -13.056 1.00 0.00 C ATOM 89 O ASP A 6 -3.098 -9.859 -14.089 1.00 0.00 O ATOM 90 CB ASP A 6 -4.680 -10.360 -10.769 1.00 0.00 C ATOM 91 CG ASP A 6 -4.520 -11.330 -9.602 1.00 0.00 C ATOM 92 OD1 ASP A 6 -3.840 -10.950 -8.610 1.00 0.00 O ATOM 93 OD2 ASP A 6 -5.080 -12.458 -9.681 1.00 0.00 O ATOM 0 H ASP A 6 -2.236 -9.374 -10.621 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.473 -11.531 -12.184 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.707 -9.337 -10.394 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.632 -10.542 -11.269 1.00 0.00 H new ATOM 98 N ASP A 7 -4.661 -8.644 -13.024 1.00 0.00 N ATOM 99 CA ASP A 7 -5.080 -7.691 -14.071 1.00 0.00 C ATOM 100 C ASP A 7 -4.058 -6.672 -14.627 1.00 0.00 C ATOM 101 O ASP A 7 -4.228 -5.455 -14.537 1.00 0.00 O ATOM 102 CB ASP A 7 -6.354 -6.903 -13.596 1.00 0.00 C ATOM 103 CG ASP A 7 -7.225 -7.739 -12.680 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.779 -7.949 -11.519 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.316 -8.175 -13.122 1.00 0.00 O ATOM 0 H ASP A 7 -5.184 -8.475 -12.165 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.253 -8.358 -14.915 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -6.047 -5.995 -13.077 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -6.934 -6.592 -14.465 1.00 0.00 H new ATOM 110 N TYR A 8 -2.955 -7.178 -15.220 1.00 0.00 N ATOM 111 CA TYR A 8 -1.866 -6.423 -15.804 1.00 0.00 C ATOM 112 C TYR A 8 -1.193 -7.362 -16.794 1.00 0.00 C ATOM 113 O TYR A 8 -1.321 -8.580 -16.693 1.00 0.00 O ATOM 114 CB TYR A 8 -1.051 -5.747 -14.632 1.00 0.00 C ATOM 115 CG TYR A 8 0.355 -5.316 -14.918 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.684 -4.586 -16.028 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.364 -5.683 -14.071 1.00 0.00 C ATOM 118 CE1 TYR A 8 1.976 -4.240 -16.283 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.663 -5.342 -14.315 1.00 0.00 C ATOM 120 CZ TYR A 8 2.986 -4.608 -15.433 1.00 0.00 C ATOM 121 OH TYR A 8 4.318 -4.239 -15.712 1.00 0.00 O ATOM 0 H TYR A 8 -2.809 -8.184 -15.300 1.00 0.00 H new ATOM 0 HA TYR A 8 -2.119 -5.553 -16.410 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.608 -4.872 -14.298 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.024 -6.446 -13.796 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.093 -4.280 -16.712 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.127 -6.257 -13.187 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.208 -3.667 -17.168 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.439 -5.649 -13.629 1.00 0.00 H new ATOM 0 HH TYR A 8 4.907 -4.580 -15.007 1.00 0.00 H new ATOM 131 N GLU A 9 -0.458 -6.775 -17.768 1.00 0.00 N ATOM 132 CA GLU A 9 0.294 -7.398 -18.836 1.00 0.00 C ATOM 133 C GLU A 9 1.374 -6.371 -19.094 1.00 0.00 C ATOM 134 O GLU A 9 1.082 -5.178 -19.102 1.00 0.00 O ATOM 135 CB GLU A 9 -0.561 -7.694 -20.096 1.00 0.00 C ATOM 136 CG GLU A 9 0.121 -8.618 -21.135 1.00 0.00 C ATOM 137 CD GLU A 9 -0.510 -8.442 -22.507 1.00 0.00 C ATOM 138 OE1 GLU A 9 -0.198 -7.401 -23.147 1.00 0.00 O ATOM 139 OE2 GLU A 9 -1.304 -9.329 -22.924 1.00 0.00 O ATOM 0 H GLU A 9 -0.382 -5.759 -17.813 1.00 0.00 H new ATOM 0 HA GLU A 9 0.677 -8.384 -18.573 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.499 -8.152 -19.783 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.812 -6.750 -20.579 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.186 -8.391 -21.187 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.032 -9.657 -20.819 1.00 0.00 H new ATOM 146 N ASP A 10 2.646 -6.794 -19.294 1.00 0.00 N ATOM 147 CA ASP A 10 3.862 -6.020 -19.545 1.00 0.00 C ATOM 148 C ASP A 10 3.963 -5.047 -20.738 1.00 0.00 C ATOM 149 O ASP A 10 4.950 -4.324 -20.877 1.00 0.00 O ATOM 150 CB ASP A 10 5.083 -7.000 -19.522 1.00 0.00 C ATOM 151 CG ASP A 10 4.733 -8.324 -20.191 1.00 0.00 C ATOM 152 OD1 ASP A 10 3.976 -9.105 -19.542 1.00 0.00 O ATOM 153 OD2 ASP A 10 5.165 -8.533 -21.352 1.00 0.00 O ATOM 0 H ASP A 10 2.855 -7.792 -19.280 1.00 0.00 H new ATOM 0 HA ASP A 10 3.842 -5.294 -18.732 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.930 -6.543 -20.033 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.391 -7.179 -18.492 1.00 0.00 H new ATOM 158 N MET A 11 2.936 -4.984 -21.633 1.00 0.00 N ATOM 159 CA MET A 11 2.841 -4.123 -22.821 1.00 0.00 C ATOM 160 C MET A 11 2.556 -2.640 -22.497 1.00 0.00 C ATOM 161 O MET A 11 2.674 -1.734 -23.325 1.00 0.00 O ATOM 162 CB MET A 11 1.758 -4.706 -23.773 1.00 0.00 C ATOM 163 CG MET A 11 1.895 -4.301 -25.259 1.00 0.00 C ATOM 164 SD MET A 11 0.306 -4.098 -26.126 1.00 0.00 S ATOM 165 CE MET A 11 -0.166 -2.549 -25.302 1.00 0.00 C ATOM 0 H MET A 11 2.110 -5.573 -21.527 1.00 0.00 H new ATOM 0 HA MET A 11 3.817 -4.123 -23.306 1.00 0.00 H new ATOM 0 HB2 MET A 11 1.787 -5.794 -23.706 1.00 0.00 H new ATOM 0 HB3 MET A 11 0.777 -4.391 -23.417 1.00 0.00 H new ATOM 0 HG2 MET A 11 2.451 -3.366 -25.319 1.00 0.00 H new ATOM 0 HG3 MET A 11 2.485 -5.057 -25.777 1.00 0.00 H new ATOM 0 HE1 MET A 11 -0.866 -2.000 -25.932 1.00 0.00 H new ATOM 0 HE2 MET A 11 -0.638 -2.775 -24.346 1.00 0.00 H new ATOM 0 HE3 MET A 11 0.723 -1.941 -25.133 1.00 0.00 H new