USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 61 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 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 HIS : no HD1:sc=-0.00594 X(o=-0.0059,f=-0.29) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 24 N HIS A 3 2.020 5.019 0.348 1.00 0.00 N ATOM 25 CA HIS A 3 2.750 3.935 0.998 1.00 0.00 C ATOM 26 C HIS A 3 1.802 3.036 1.785 1.00 0.00 C ATOM 27 O HIS A 3 2.062 1.844 1.956 1.00 0.00 O ATOM 28 CB HIS A 3 3.824 4.502 1.927 1.00 0.00 C ATOM 29 CG HIS A 3 4.719 3.453 2.528 1.00 0.00 C ATOM 30 ND1 HIS A 3 4.715 3.160 3.882 1.00 0.00 N ATOM 31 CD2 HIS A 3 5.637 2.642 1.931 1.00 0.00 C ATOM 32 CE1 HIS A 3 5.610 2.201 4.074 1.00 0.00 C ATOM 33 NE2 HIS A 3 6.192 1.856 2.925 1.00 0.00 N ATOM 0 HA HIS A 3 3.229 3.336 0.223 1.00 0.00 H new ATOM 0 HB2 HIS A 3 4.435 5.213 1.370 1.00 0.00 H new ATOM 0 HB3 HIS A 3 3.340 5.058 2.730 1.00 0.00 H new ATOM 0 HD2 HIS A 3 5.885 2.617 0.880 1.00 0.00 H new ATOM 0 HE1 HIS A 3 5.837 1.758 5.033 1.00 0.00 H new ATOM 0 HE2 HIS A 3 6.913 1.145 2.802 1.00 0.00 H new ATOM 41 N TRP A 4 0.704 3.613 2.260 1.00 0.00 N ATOM 42 CA TRP A 4 -0.282 2.862 3.028 1.00 0.00 C ATOM 43 C TRP A 4 -0.919 1.770 2.176 1.00 0.00 C ATOM 44 O TRP A 4 -1.061 0.630 2.618 1.00 0.00 O ATOM 45 CB TRP A 4 -1.362 3.802 3.567 1.00 0.00 C ATOM 46 CG TRP A 4 -2.024 3.293 4.811 1.00 0.00 C ATOM 47 CD1 TRP A 4 -1.842 3.755 6.083 1.00 0.00 C ATOM 48 CD2 TRP A 4 -2.974 2.227 4.902 1.00 0.00 C ATOM 49 NE1 TRP A 4 -2.621 3.039 6.960 1.00 0.00 N ATOM 50 CE2 TRP A 4 -3.325 2.095 6.260 1.00 0.00 C ATOM 51 CE3 TRP A 4 -3.563 1.369 3.969 1.00 0.00 C ATOM 52 CZ2 TRP A 4 -4.238 1.142 6.704 1.00 0.00 C ATOM 53 CZ3 TRP A 4 -4.468 0.423 4.411 1.00 0.00 C ATOM 54 CH2 TRP A 4 -4.798 0.315 5.768 1.00 0.00 C ATOM 0 H TRP A 4 0.474 4.598 2.127 1.00 0.00 H new ATOM 0 HA TRP A 4 0.230 2.390 3.866 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -0.917 4.775 3.773 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.119 3.954 2.797 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -1.183 4.564 6.359 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -2.667 3.186 7.968 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -3.315 1.444 2.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.495 1.058 7.750 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -4.929 -0.245 3.698 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -5.508 -0.436 6.082 1.00 0.00 H new ATOM 65 N ALA A 5 -1.302 2.126 0.954 1.00 0.00 N ATOM 66 CA ALA A 5 -1.923 1.174 0.041 1.00 0.00 C ATOM 67 C ALA A 5 -0.948 0.065 -0.341 1.00 0.00 C ATOM 68 O ALA A 5 -1.347 -1.081 -0.550 1.00 0.00 O ATOM 69 CB ALA A 5 -2.426 1.889 -1.204 1.00 0.00 C ATOM 0 H ALA A 5 -1.193 3.066 0.574 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.771 0.717 0.552 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -2.887 1.166 -1.877 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.162 2.641 -0.919 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -1.590 2.373 -1.709 1.00 0.00 H new ATOM 75 N VAL A 6 0.331 0.413 -0.433 1.00 0.00 N ATOM 76 CA VAL A 6 1.364 -0.554 -0.791 1.00 0.00 C ATOM 77 C VAL A 6 1.400 -1.709 0.203 1.00 0.00 C ATOM 78 O VAL A 6 1.822 -2.815 -0.131 1.00 0.00 O ATOM 79 CB VAL A 6 2.753 0.106 -0.849 1.00 0.00 C ATOM 80 CG1 VAL A 6 3.819 -0.924 -1.196 1.00 0.00 C ATOM 81 CG2 VAL A 6 2.760 1.250 -1.852 1.00 0.00 C ATOM 0 H VAL A 6 0.678 1.357 -0.265 1.00 0.00 H new ATOM 0 HA VAL A 6 1.113 -0.938 -1.780 1.00 0.00 H new ATOM 0 HB VAL A 6 2.982 0.515 0.135 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.795 -0.440 -1.233 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.830 -1.706 -0.437 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.596 -1.365 -2.168 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.750 1.704 -1.879 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.509 0.868 -2.841 1.00 0.00 H new ATOM 0 HG23 VAL A 6 2.025 1.999 -1.555 1.00 0.00 H new ATOM 91 N GLY A 7 0.958 -1.444 1.429 1.00 0.00 N ATOM 92 CA GLY A 7 0.951 -2.470 2.454 1.00 0.00 C ATOM 93 C GLY A 7 0.235 -3.730 2.006 1.00 0.00 C ATOM 94 O GLY A 7 0.589 -4.834 2.421 1.00 0.00 O ATOM 0 H GLY A 7 0.604 -0.536 1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.978 -2.716 2.725 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.469 -2.081 3.351 1.00 0.00 H new ATOM 98 N HIS A 8 -0.775 -3.566 1.159 1.00 0.00 N ATOM 99 CA HIS A 8 -1.543 -4.698 0.656 1.00 0.00 C ATOM 100 C HIS A 8 -0.852 -5.332 -0.548 1.00 0.00 C ATOM 101 O HIS A 8 -0.921 -6.546 -0.750 1.00 0.00 O ATOM 102 CB HIS A 8 -2.957 -4.256 0.272 1.00 0.00 C ATOM 103 CG HIS A 8 -3.868 -4.080 1.454 1.00 0.00 C ATOM 104 ND1 HIS A 8 -3.491 -3.375 2.585 1.00 0.00 N ATOM 105 CD2 HIS A 8 -5.139 -4.531 1.652 1.00 0.00 C ATOM 106 CE1 HIS A 8 -4.514 -3.411 3.426 1.00 0.00 C ATOM 107 NE2 HIS A 8 -5.533 -4.099 2.905 1.00 0.00 N ATOM 0 H HIS A 8 -1.081 -2.659 0.806 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.607 -5.441 1.451 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.900 -3.316 -0.276 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.389 -4.994 -0.404 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.727 -5.116 0.960 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -4.523 -2.947 4.401 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -6.435 -4.273 3.349 1.00 0.00 H new ATOM 115 N LEU A 9 -0.186 -4.504 -1.345 1.00 0.00 N ATOM 116 CA LEU A 9 0.518 -4.983 -2.530 1.00 0.00 C ATOM 117 C LEU A 9 1.659 -5.919 -2.144 1.00 0.00 C ATOM 118 O LEU A 9 1.768 -7.028 -2.667 1.00 0.00 O ATOM 119 CB LEU A 9 1.063 -3.803 -3.336 1.00 0.00 C ATOM 120 CG LEU A 9 0.019 -2.846 -3.915 1.00 0.00 C ATOM 121 CD1 LEU A 9 0.676 -1.554 -4.375 1.00 0.00 C ATOM 122 CD2 LEU A 9 -0.728 -3.506 -5.064 1.00 0.00 C ATOM 0 H LEU A 9 -0.118 -3.498 -1.193 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.192 -5.538 -3.144 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.735 -3.231 -2.696 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.662 -4.196 -4.158 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.699 -2.604 -3.132 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.082 -0.886 -4.784 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.165 -1.073 -3.528 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.417 -1.776 -5.143 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -1.467 -2.812 -5.464 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -0.022 -3.777 -5.849 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -1.231 -4.403 -4.703 1.00 0.00 H new ATOM 134 N MET A 10 2.503 -5.467 -1.223 1.00 0.00 N ATOM 135 CA MET A 10 3.634 -6.266 -0.765 1.00 0.00 C ATOM 136 C MET A 10 3.160 -7.595 -0.186 1.00 0.00 C ATOM 137 O MET A 10 2.599 -7.577 0.897 1.00 0.00 O ATOM 138 CB MET A 10 4.438 -5.496 0.285 1.00 0.00 C ATOM 139 CG MET A 10 5.519 -4.608 -0.309 1.00 0.00 C ATOM 140 SD MET A 10 7.012 -5.523 -0.738 1.00 0.00 S ATOM 141 CE MET A 10 8.232 -4.211 -0.708 1.00 0.00 C ATOM 0 H MET A 10 2.426 -4.552 -0.779 1.00 0.00 H new ATOM 0 HA MET A 10 4.274 -6.471 -1.623 1.00 0.00 H new ATOM 0 HB2 MET A 10 3.757 -4.881 0.873 1.00 0.00 H new ATOM 0 HB3 MET A 10 4.899 -6.207 0.971 1.00 0.00 H new ATOM 0 HG2 MET A 10 5.130 -4.116 -1.201 1.00 0.00 H new ATOM 0 HG3 MET A 10 5.771 -3.823 0.404 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.212 -4.620 -0.954 1.00 0.00 H new ATOM 0 HE2 MET A 10 7.963 -3.448 -1.438 1.00 0.00 H new ATOM 0 HE3 MET A 10 8.264 -3.766 0.287 1.00 0.00 H new