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=-0.00235 X(o=-0.0023,f=0) USER MOD Single : A 8 TYR OH : rot -95:sc= 1.15 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LEU A 4 1.883 -7.858 -12.017 1.00 0.00 N ATOM 51 CA LEU A 4 2.033 -8.795 -13.141 1.00 0.00 C ATOM 52 C LEU A 4 1.482 -10.243 -13.040 1.00 0.00 C ATOM 53 O LEU A 4 1.632 -11.058 -13.950 1.00 0.00 O ATOM 54 CB LEU A 4 3.548 -8.873 -13.540 1.00 0.00 C ATOM 55 CG LEU A 4 3.842 -8.274 -14.926 1.00 0.00 C ATOM 56 CD1 LEU A 4 3.000 -8.820 -16.072 1.00 0.00 C ATOM 57 CD2 LEU A 4 3.500 -6.811 -14.945 1.00 0.00 C ATOM 0 HA LEU A 4 1.374 -8.348 -13.885 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.142 -8.348 -12.791 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.867 -9.915 -13.527 1.00 0.00 H new ATOM 0 HG LEU A 4 4.894 -8.519 -15.073 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.289 -8.330 -17.002 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.162 -9.894 -16.163 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.946 -8.627 -15.873 1.00 0.00 H new ATOM 0 HD21 LEU A 4 3.713 -6.400 -15.932 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.442 -6.682 -14.719 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.097 -6.288 -14.198 1.00 0.00 H new ATOM 69 N GLN A 5 0.833 -10.604 -11.906 1.00 0.00 N ATOM 70 CA GLN A 5 0.252 -11.879 -11.592 1.00 0.00 C ATOM 71 C GLN A 5 -1.253 -11.740 -11.335 1.00 0.00 C ATOM 72 O GLN A 5 -1.933 -12.740 -11.098 1.00 0.00 O ATOM 73 CB GLN A 5 1.002 -12.424 -10.336 1.00 0.00 C ATOM 74 CG GLN A 5 1.440 -11.389 -9.245 1.00 0.00 C ATOM 75 CD GLN A 5 2.957 -11.261 -9.089 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.556 -11.657 -8.098 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.636 -10.653 -10.082 1.00 0.00 N ATOM 0 H GLN A 5 0.707 -9.939 -11.143 1.00 0.00 H new ATOM 0 HA GLN A 5 0.359 -12.574 -12.424 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.361 -13.165 -9.858 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.894 -12.948 -10.679 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.026 -10.413 -9.497 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.009 -11.680 -8.287 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.141 -10.321 -10.910 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.645 -10.525 -10.006 1.00 0.00 H new ATOM 86 N ASP A 6 -1.793 -10.486 -11.376 1.00 0.00 N ATOM 87 CA ASP A 6 -3.198 -10.171 -11.151 1.00 0.00 C ATOM 88 C ASP A 6 -3.866 -9.540 -12.383 1.00 0.00 C ATOM 89 O ASP A 6 -4.326 -10.269 -13.258 1.00 0.00 O ATOM 90 CB ASP A 6 -3.345 -9.317 -9.844 1.00 0.00 C ATOM 91 CG ASP A 6 -3.196 -10.220 -8.613 1.00 0.00 C ATOM 92 OD1 ASP A 6 -2.033 -10.530 -8.232 1.00 0.00 O ATOM 93 OD2 ASP A 6 -4.254 -10.605 -8.038 1.00 0.00 O ATOM 0 H ASP A 6 -1.230 -9.659 -11.573 1.00 0.00 H new ATOM 0 HA ASP A 6 -3.746 -11.101 -10.997 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.589 -8.532 -9.824 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.317 -8.823 -9.829 1.00 0.00 H new ATOM 98 N ASP A 7 -3.952 -8.184 -12.506 1.00 0.00 N ATOM 99 CA ASP A 7 -4.577 -7.480 -13.642 1.00 0.00 C ATOM 100 C ASP A 7 -3.574 -6.618 -14.431 1.00 0.00 C ATOM 101 O ASP A 7 -3.818 -5.456 -14.758 1.00 0.00 O ATOM 102 CB ASP A 7 -5.794 -6.631 -13.088 1.00 0.00 C ATOM 103 CG ASP A 7 -7.170 -7.116 -13.545 1.00 0.00 C ATOM 104 OD1 ASP A 7 -7.259 -7.981 -14.452 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.176 -6.588 -12.995 1.00 0.00 O ATOM 0 H ASP A 7 -3.580 -7.548 -11.801 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.940 -8.213 -14.362 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -5.762 -6.644 -11.999 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -5.667 -5.594 -13.399 1.00 0.00 H new ATOM 110 N TYR A 8 -2.392 -7.196 -14.757 1.00 0.00 N ATOM 111 CA TYR A 8 -1.309 -6.568 -15.495 1.00 0.00 C ATOM 112 C TYR A 8 -0.485 -7.638 -16.183 1.00 0.00 C ATOM 113 O TYR A 8 -0.139 -8.667 -15.612 1.00 0.00 O ATOM 114 CB TYR A 8 -0.632 -5.383 -14.693 1.00 0.00 C ATOM 115 CG TYR A 8 0.601 -4.770 -15.307 1.00 0.00 C ATOM 116 CD1 TYR A 8 0.771 -4.596 -16.664 1.00 0.00 C ATOM 117 CD2 TYR A 8 1.644 -4.407 -14.500 1.00 0.00 C ATOM 118 CE1 TYR A 8 1.921 -4.102 -17.193 1.00 0.00 C ATOM 119 CE2 TYR A 8 2.806 -3.907 -15.022 1.00 0.00 C ATOM 120 CZ TYR A 8 2.955 -3.748 -16.376 1.00 0.00 C ATOM 121 OH TYR A 8 4.146 -3.239 -16.922 1.00 0.00 O ATOM 0 H TYR A 8 -2.175 -8.157 -14.493 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.652 -5.978 -16.345 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.373 -4.595 -14.559 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -0.372 -5.749 -13.700 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -0.037 -4.861 -17.329 1.00 0.00 H new ATOM 0 HD2 TYR A 8 1.549 -4.517 -13.430 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.017 -3.989 -18.263 1.00 0.00 H new ATOM 0 HE2 TYR A 8 3.615 -3.635 -14.360 1.00 0.00 H new ATOM 0 HH TYR A 8 4.791 -3.968 -17.037 1.00 0.00 H new ATOM 131 N GLU A 9 -0.175 -7.345 -17.478 1.00 0.00 N ATOM 132 CA GLU A 9 0.580 -8.079 -18.461 1.00 0.00 C ATOM 133 C GLU A 9 1.281 -7.005 -19.261 1.00 0.00 C ATOM 134 O GLU A 9 0.694 -5.965 -19.574 1.00 0.00 O ATOM 135 CB GLU A 9 -0.254 -9.110 -19.289 1.00 0.00 C ATOM 136 CG GLU A 9 -0.896 -8.665 -20.639 1.00 0.00 C ATOM 137 CD GLU A 9 -2.113 -7.757 -20.478 1.00 0.00 C ATOM 138 OE1 GLU A 9 -2.967 -8.050 -19.601 1.00 0.00 O ATOM 139 OE2 GLU A 9 -2.230 -6.794 -21.286 1.00 0.00 O ATOM 0 H GLU A 9 -0.506 -6.468 -17.880 1.00 0.00 H new ATOM 0 HA GLU A 9 1.300 -8.759 -18.005 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.393 -9.961 -19.499 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.058 -9.471 -18.648 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.144 -8.146 -21.233 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.189 -9.552 -21.200 1.00 0.00 H new ATOM 146 N ASP A 10 2.581 -7.187 -19.621 1.00 0.00 N ATOM 147 CA ASP A 10 3.373 -6.221 -20.378 1.00 0.00 C ATOM 148 C ASP A 10 3.088 -6.144 -21.891 1.00 0.00 C ATOM 149 O ASP A 10 3.803 -6.673 -22.737 1.00 0.00 O ATOM 150 CB ASP A 10 4.899 -6.441 -20.159 1.00 0.00 C ATOM 151 CG ASP A 10 5.224 -6.267 -18.694 1.00 0.00 C ATOM 152 OD1 ASP A 10 5.119 -5.108 -18.211 1.00 0.00 O ATOM 153 OD2 ASP A 10 5.574 -7.277 -18.032 1.00 0.00 O ATOM 0 H ASP A 10 3.103 -8.030 -19.381 1.00 0.00 H new ATOM 0 HA ASP A 10 3.051 -5.264 -19.968 1.00 0.00 H new ATOM 0 HB2 ASP A 10 5.185 -7.439 -20.491 1.00 0.00 H new ATOM 0 HB3 ASP A 10 5.470 -5.730 -20.757 1.00 0.00 H new ATOM 158 N MET A 11 1.986 -5.445 -22.216 1.00 0.00 N ATOM 159 CA MET A 11 1.449 -5.185 -23.547 1.00 0.00 C ATOM 160 C MET A 11 1.024 -3.734 -23.494 1.00 0.00 C ATOM 161 O MET A 11 1.341 -2.904 -24.345 1.00 0.00 O ATOM 162 CB MET A 11 0.225 -6.088 -23.902 1.00 0.00 C ATOM 163 CG MET A 11 0.614 -7.507 -24.348 1.00 0.00 C ATOM 164 SD MET A 11 -0.590 -8.291 -25.473 1.00 0.00 S ATOM 165 CE MET A 11 -1.613 -9.066 -24.187 1.00 0.00 C ATOM 0 H MET A 11 1.409 -5.017 -21.492 1.00 0.00 H new ATOM 0 HA MET A 11 2.192 -5.401 -24.315 1.00 0.00 H new ATOM 0 HB2 MET A 11 -0.429 -6.156 -23.033 1.00 0.00 H new ATOM 0 HB3 MET A 11 -0.349 -5.611 -24.697 1.00 0.00 H new ATOM 0 HG2 MET A 11 1.585 -7.468 -24.842 1.00 0.00 H new ATOM 0 HG3 MET A 11 0.732 -8.135 -23.465 1.00 0.00 H new ATOM 0 HE1 MET A 11 -2.432 -9.614 -24.654 1.00 0.00 H new ATOM 0 HE2 MET A 11 -1.003 -9.755 -23.603 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.019 -8.295 -23.532 1.00 0.00 H new