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= -0.0445 X(o=-0.044,f=0) USER MOD Single : A 8 TYR OH : rot -68:sc= 1.15 USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LEU A 4 2.464 -8.401 -12.846 1.00 0.00 N ATOM 51 CA LEU A 4 2.383 -9.789 -13.262 1.00 0.00 C ATOM 52 C LEU A 4 1.571 -10.665 -12.284 1.00 0.00 C ATOM 53 O LEU A 4 1.790 -11.874 -12.211 1.00 0.00 O ATOM 54 CB LEU A 4 3.877 -10.306 -13.207 1.00 0.00 C ATOM 55 CG LEU A 4 4.493 -10.623 -14.564 1.00 0.00 C ATOM 56 CD1 LEU A 4 3.593 -11.567 -15.352 1.00 0.00 C ATOM 57 CD2 LEU A 4 4.803 -9.348 -15.340 1.00 0.00 C ATOM 0 HA LEU A 4 1.899 -9.852 -14.237 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.490 -9.552 -12.713 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.914 -11.203 -12.588 1.00 0.00 H new ATOM 0 HG LEU A 4 5.443 -11.133 -14.401 1.00 0.00 H new ATOM 0 HD11 LEU A 4 4.049 -11.782 -16.318 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.465 -12.496 -14.796 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.621 -11.099 -15.506 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.242 -9.606 -16.304 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.883 -8.786 -15.499 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.507 -8.739 -14.773 1.00 0.00 H new ATOM 69 N GLN A 5 0.622 -10.110 -11.476 1.00 0.00 N ATOM 70 CA GLN A 5 -0.193 -10.827 -10.500 1.00 0.00 C ATOM 71 C GLN A 5 -1.682 -11.030 -10.845 1.00 0.00 C ATOM 72 O GLN A 5 -2.039 -11.946 -11.584 1.00 0.00 O ATOM 73 CB GLN A 5 0.023 -10.105 -9.131 1.00 0.00 C ATOM 74 CG GLN A 5 0.214 -8.553 -9.143 1.00 0.00 C ATOM 75 CD GLN A 5 1.634 -8.117 -8.771 1.00 0.00 C ATOM 76 OE1 GLN A 5 1.845 -7.533 -7.720 1.00 0.00 O ATOM 77 NE2 GLN A 5 2.653 -8.394 -9.611 1.00 0.00 N ATOM 0 H GLN A 5 0.410 -9.113 -11.502 1.00 0.00 H new ATOM 0 HA GLN A 5 0.146 -11.863 -10.479 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -0.833 -10.331 -8.495 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.899 -10.546 -8.655 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -0.028 -8.171 -10.135 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.492 -8.101 -8.446 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.472 -8.882 -10.488 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.604 -8.115 -9.369 1.00 0.00 H new ATOM 86 N ASP A 6 -2.588 -10.174 -10.287 1.00 0.00 N ATOM 87 CA ASP A 6 -4.051 -10.153 -10.433 1.00 0.00 C ATOM 88 C ASP A 6 -4.575 -9.552 -11.733 1.00 0.00 C ATOM 89 O ASP A 6 -5.762 -9.578 -12.044 1.00 0.00 O ATOM 90 CB ASP A 6 -4.656 -9.339 -9.249 1.00 0.00 C ATOM 91 CG ASP A 6 -4.018 -9.827 -7.972 1.00 0.00 C ATOM 92 OD1 ASP A 6 -4.329 -10.977 -7.557 1.00 0.00 O ATOM 93 OD2 ASP A 6 -3.149 -9.075 -7.446 1.00 0.00 O ATOM 0 H ASP A 6 -2.273 -9.422 -9.674 1.00 0.00 H new ATOM 0 HA ASP A 6 -4.356 -11.199 -10.440 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -4.470 -8.274 -9.385 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -5.737 -9.471 -9.209 1.00 0.00 H new ATOM 98 N ASP A 7 -3.631 -9.001 -12.503 1.00 0.00 N ATOM 99 CA ASP A 7 -3.772 -8.359 -13.777 1.00 0.00 C ATOM 100 C ASP A 7 -2.385 -8.543 -14.384 1.00 0.00 C ATOM 101 O ASP A 7 -1.499 -9.160 -13.786 1.00 0.00 O ATOM 102 CB ASP A 7 -4.192 -6.855 -13.634 1.00 0.00 C ATOM 103 CG ASP A 7 -4.872 -6.348 -14.901 1.00 0.00 C ATOM 104 OD1 ASP A 7 -4.586 -6.910 -15.994 1.00 0.00 O ATOM 105 OD2 ASP A 7 -5.671 -5.390 -14.791 1.00 0.00 O ATOM 0 H ASP A 7 -2.657 -9.004 -12.202 1.00 0.00 H new ATOM 0 HA ASP A 7 -4.563 -8.777 -14.399 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.868 -6.743 -12.786 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.312 -6.248 -13.423 1.00 0.00 H new ATOM 110 N TYR A 8 -2.178 -8.000 -15.595 1.00 0.00 N ATOM 111 CA TYR A 8 -0.935 -8.070 -16.323 1.00 0.00 C ATOM 112 C TYR A 8 -0.783 -6.716 -17.077 1.00 0.00 C ATOM 113 O TYR A 8 -1.584 -5.794 -16.946 1.00 0.00 O ATOM 114 CB TYR A 8 -0.873 -9.436 -17.143 1.00 0.00 C ATOM 115 CG TYR A 8 0.362 -9.427 -17.977 1.00 0.00 C ATOM 116 CD1 TYR A 8 1.590 -9.287 -17.380 1.00 0.00 C ATOM 117 CD2 TYR A 8 0.299 -9.440 -19.341 1.00 0.00 C ATOM 118 CE1 TYR A 8 2.728 -9.145 -18.113 1.00 0.00 C ATOM 119 CE2 TYR A 8 1.441 -9.297 -20.065 1.00 0.00 C ATOM 120 CZ TYR A 8 2.662 -9.147 -19.466 1.00 0.00 C ATOM 121 OH TYR A 8 3.848 -8.987 -20.198 1.00 0.00 O ATOM 0 H TYR A 8 -2.904 -7.488 -16.096 1.00 0.00 H new ATOM 0 HA TYR A 8 -0.036 -8.146 -15.711 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.865 -10.287 -16.462 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.756 -9.540 -17.774 1.00 0.00 H new ATOM 0 HD1 TYR A 8 1.655 -9.290 -16.302 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -0.650 -9.563 -19.841 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.681 -9.031 -17.617 1.00 0.00 H new ATOM 0 HE2 TYR A 8 1.383 -9.302 -21.143 1.00 0.00 H new ATOM 0 HH TYR A 8 4.188 -8.076 -20.075 1.00 0.00 H new ATOM 131 N GLU A 9 0.297 -6.618 -17.889 1.00 0.00 N ATOM 132 CA GLU A 9 0.811 -5.576 -18.746 1.00 0.00 C ATOM 133 C GLU A 9 0.389 -5.843 -20.193 1.00 0.00 C ATOM 134 O GLU A 9 -0.808 -5.861 -20.475 1.00 0.00 O ATOM 135 CB GLU A 9 2.343 -5.528 -18.460 1.00 0.00 C ATOM 136 CG GLU A 9 3.296 -4.610 -19.284 1.00 0.00 C ATOM 137 CD GLU A 9 4.443 -5.432 -19.855 1.00 0.00 C ATOM 138 OE1 GLU A 9 4.111 -6.516 -20.415 1.00 0.00 O ATOM 139 OE2 GLU A 9 5.626 -5.023 -19.744 1.00 0.00 O ATOM 0 H GLU A 9 0.919 -7.424 -17.949 1.00 0.00 H new ATOM 0 HA GLU A 9 0.408 -4.582 -18.553 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.461 -5.249 -17.413 1.00 0.00 H new ATOM 0 HB3 GLU A 9 2.717 -6.547 -18.563 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.744 -4.130 -20.092 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.688 -3.815 -18.649 1.00 0.00 H new ATOM 146 N ASP A 10 1.334 -6.055 -21.151 1.00 0.00 N ATOM 147 CA ASP A 10 1.005 -6.318 -22.560 1.00 0.00 C ATOM 148 C ASP A 10 2.188 -6.836 -23.391 1.00 0.00 C ATOM 149 O ASP A 10 2.704 -6.181 -24.298 1.00 0.00 O ATOM 150 CB ASP A 10 0.327 -5.081 -23.277 1.00 0.00 C ATOM 151 CG ASP A 10 -0.917 -5.485 -24.065 1.00 0.00 C ATOM 152 OD1 ASP A 10 -0.981 -6.636 -24.566 1.00 0.00 O ATOM 153 OD2 ASP A 10 -1.823 -4.619 -24.176 1.00 0.00 O ATOM 0 H ASP A 10 2.336 -6.046 -20.959 1.00 0.00 H new ATOM 0 HA ASP A 10 0.273 -7.124 -22.513 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.056 -4.334 -22.531 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.046 -4.614 -23.950 1.00 0.00 H new ATOM 158 N MET A 11 2.648 -8.068 -23.084 1.00 0.00 N ATOM 159 CA MET A 11 3.746 -8.765 -23.740 1.00 0.00 C ATOM 160 C MET A 11 3.392 -10.254 -23.765 1.00 0.00 C ATOM 161 O MET A 11 4.221 -11.124 -24.017 1.00 0.00 O ATOM 162 CB MET A 11 5.128 -8.493 -23.071 1.00 0.00 C ATOM 163 CG MET A 11 6.253 -8.235 -24.086 1.00 0.00 C ATOM 164 SD MET A 11 7.921 -8.260 -23.360 1.00 0.00 S ATOM 165 CE MET A 11 8.163 -10.052 -23.528 1.00 0.00 C ATOM 0 H MET A 11 2.235 -8.620 -22.333 1.00 0.00 H new ATOM 0 HA MET A 11 3.862 -8.388 -24.756 1.00 0.00 H new ATOM 0 HB2 MET A 11 5.040 -7.631 -22.409 1.00 0.00 H new ATOM 0 HB3 MET A 11 5.397 -9.347 -22.449 1.00 0.00 H new ATOM 0 HG2 MET A 11 6.199 -8.987 -24.873 1.00 0.00 H new ATOM 0 HG3 MET A 11 6.088 -7.267 -24.559 1.00 0.00 H new ATOM 0 HE1 MET A 11 9.145 -10.325 -23.140 1.00 0.00 H new ATOM 0 HE2 MET A 11 7.392 -10.578 -22.965 1.00 0.00 H new ATOM 0 HE3 MET A 11 8.098 -10.331 -24.580 1.00 0.00 H new