USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 84 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -166:sc= -0.0049 (180deg=-0.213) USER MOD Single : A 2 ASN : amide:sc= -3.28! K(o=-3.3!,f=-1.2) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -75:sc= 0.461 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 4.303 1.658 10.578 1.00 0.00 N ATOM 8 CA MET A 1 4.511 2.364 9.319 1.00 0.00 C ATOM 9 C MET A 1 4.885 1.393 8.204 1.00 0.00 C ATOM 10 O MET A 1 6.001 0.874 8.170 1.00 0.00 O ATOM 11 CB MET A 1 5.605 3.421 9.476 1.00 0.00 C ATOM 12 CG MET A 1 5.253 4.523 10.461 1.00 0.00 C ATOM 13 SD MET A 1 6.567 5.745 10.636 1.00 0.00 S ATOM 14 CE MET A 1 5.826 6.873 11.813 1.00 0.00 C ATOM 0 H1 MET A 1 3.826 2.288 11.254 1.00 0.00 H new ATOM 0 H2 MET A 1 3.713 0.818 10.412 1.00 0.00 H new ATOM 0 H3 MET A 1 5.222 1.364 10.967 1.00 0.00 H new ATOM 0 HA MET A 1 3.576 2.855 9.050 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.524 2.934 9.802 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.809 3.867 8.503 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.341 5.021 10.132 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.042 4.081 11.435 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.520 7.687 12.024 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.905 7.280 11.396 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.602 6.339 12.737 1.00 0.00 H new ATOM 24 N ASN A 2 3.944 1.150 7.297 1.00 0.00 N ATOM 25 CA ASN A 2 4.179 0.244 6.178 1.00 0.00 C ATOM 26 C ASN A 2 4.260 1.005 4.865 1.00 0.00 C ATOM 27 O ASN A 2 4.803 0.496 3.884 1.00 0.00 O ATOM 28 CB ASN A 2 3.061 -0.797 6.079 1.00 0.00 C ATOM 29 CG ASN A 2 3.225 -1.705 4.870 1.00 0.00 C ATOM 30 OD1 ASN A 2 3.612 -2.866 5.002 1.00 0.00 O ATOM 31 ND2 ASN A 2 2.949 -1.173 3.679 1.00 0.00 N ATOM 0 H ASN A 2 3.013 1.567 7.315 1.00 0.00 H new ATOM 0 HA ASN A 2 5.130 -0.257 6.361 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.049 -1.402 6.986 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.098 -0.289 6.022 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.056 -1.733 2.833 1.00 0.00 H new ATOM 0 HD22 ASN A 2 2.631 -0.206 3.614 1.00 0.00 H new ATOM 38 N TRP A 3 3.728 2.227 4.855 1.00 0.00 N ATOM 39 CA TRP A 3 3.715 3.041 3.654 1.00 0.00 C ATOM 40 C TRP A 3 4.960 2.810 2.816 1.00 0.00 C ATOM 41 O TRP A 3 4.883 2.165 1.770 1.00 0.00 O ATOM 42 CB TRP A 3 3.548 4.523 4.000 1.00 0.00 C ATOM 43 CG TRP A 3 4.542 5.055 4.987 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.515 4.924 6.340 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.705 5.815 4.682 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.588 5.577 6.899 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.336 6.132 5.894 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.264 6.256 3.493 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.508 6.880 5.945 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.429 6.996 3.536 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.040 7.305 4.757 1.00 0.00 C ATOM 0 H TRP A 3 3.302 2.670 5.669 1.00 0.00 H new ATOM 0 HA TRP A 3 2.856 2.737 3.055 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.621 5.106 3.082 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.545 4.678 4.397 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.761 4.386 6.895 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.793 5.638 7.896 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.796 6.025 2.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.981 7.117 6.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.875 7.341 2.615 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.948 7.890 4.762 1.00 0.00 H new ATOM 62 N THR A 4 6.101 3.287 3.308 1.00 0.00 N ATOM 63 CA THR A 4 7.373 3.163 2.607 1.00 0.00 C ATOM 64 C THR A 4 7.156 2.988 1.104 1.00 0.00 C ATOM 65 O THR A 4 7.842 2.203 0.449 1.00 0.00 O ATOM 66 CB THR A 4 8.197 1.979 3.152 1.00 0.00 C ATOM 67 OG1 THR A 4 8.143 1.970 4.583 1.00 0.00 O ATOM 68 CG2 THR A 4 9.648 2.072 2.703 1.00 0.00 C ATOM 0 H THR A 4 6.168 3.770 4.204 1.00 0.00 H new ATOM 0 HA THR A 4 7.928 4.085 2.779 1.00 0.00 H new ATOM 0 HB THR A 4 7.769 1.057 2.759 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.666 1.215 4.925 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.207 1.225 3.101 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.694 2.057 1.614 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.084 3.000 3.072 1.00 0.00 H new ATOM 76 N GLY A 5 6.193 3.733 0.564 1.00 0.00 N ATOM 77 CA GLY A 5 5.879 3.627 -0.845 1.00 0.00 C ATOM 78 C GLY A 5 4.881 4.673 -1.311 1.00 0.00 C ATOM 79 O GLY A 5 4.110 4.428 -2.235 1.00 0.00 O ATOM 0 H GLY A 5 5.627 4.407 1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.797 3.725 -1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.478 2.634 -1.049 1.00 0.00 H new ATOM 83 N LEU A 6 4.883 5.834 -0.663 1.00 0.00 N ATOM 84 CA LEU A 6 3.971 6.918 -1.027 1.00 0.00 C ATOM 85 C LEU A 6 4.715 8.103 -1.632 1.00 0.00 C ATOM 86 O LEU A 6 4.203 9.223 -1.667 1.00 0.00 O ATOM 87 CB LEU A 6 3.193 7.379 0.196 1.00 0.00 C ATOM 88 CG LEU A 6 4.021 7.501 1.478 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.983 8.678 1.403 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.120 7.631 2.692 1.00 0.00 C ATOM 0 H LEU A 6 5.505 6.050 0.116 1.00 0.00 H new ATOM 0 HA LEU A 6 3.284 6.529 -1.778 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.742 8.347 -0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.376 6.680 0.374 1.00 0.00 H new ATOM 0 HG LEU A 6 4.609 6.589 1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.557 8.738 2.328 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.663 8.539 0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.419 9.601 1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.731 7.716 3.591 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.498 8.520 2.590 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.483 6.750 2.768 1.00 0.00 H new ATOM 102 N TYR A 7 5.917 7.843 -2.109 1.00 0.00 N ATOM 103 CA TYR A 7 6.750 8.875 -2.714 1.00 0.00 C ATOM 104 C TYR A 7 7.201 8.470 -4.113 1.00 0.00 C ATOM 105 O TYR A 7 7.249 9.298 -5.024 1.00 0.00 O ATOM 106 CB TYR A 7 7.969 9.157 -1.833 1.00 0.00 C ATOM 107 CG TYR A 7 8.631 7.904 -1.325 1.00 0.00 C ATOM 108 CD1 TYR A 7 7.921 7.018 -0.539 1.00 0.00 C ATOM 109 CD2 TYR A 7 9.949 7.595 -1.639 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.485 5.864 -0.079 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.533 6.431 -1.175 1.00 0.00 C ATOM 112 CZ TYR A 7 9.794 5.566 -0.394 1.00 0.00 C ATOM 113 OH TYR A 7 10.363 4.402 0.069 1.00 0.00 O ATOM 0 H TYR A 7 6.345 6.918 -2.090 1.00 0.00 H new ATOM 0 HA TYR A 7 6.151 9.782 -2.798 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.694 9.739 -2.401 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.663 9.769 -0.985 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.896 7.244 -0.283 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.524 8.272 -2.253 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.907 5.185 0.531 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.559 6.201 -1.422 1.00 0.00 H new ATOM 0 HH TYR A 7 11.290 4.344 -0.244 1.00 0.00 H new ATOM 123 N THR A 8 7.532 7.193 -4.278 1.00 0.00 N ATOM 124 CA THR A 8 7.983 6.680 -5.567 1.00 0.00 C ATOM 125 C THR A 8 7.463 5.270 -5.816 1.00 0.00 C ATOM 126 O THR A 8 7.937 4.573 -6.712 1.00 0.00 O ATOM 127 CB THR A 8 9.519 6.663 -5.658 1.00 0.00 C ATOM 128 OG1 THR A 8 10.063 5.907 -4.570 1.00 0.00 O ATOM 129 CG2 THR A 8 10.083 8.076 -5.633 1.00 0.00 C ATOM 0 H THR A 8 7.496 6.495 -3.535 1.00 0.00 H new ATOM 0 HA THR A 8 7.584 7.352 -6.326 1.00 0.00 H new ATOM 0 HB THR A 8 9.799 6.197 -6.603 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.008 6.434 -3.746 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.170 8.035 -5.699 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.689 8.640 -6.479 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.794 8.567 -4.704 1.00 0.00 H new ATOM 137 N LEU A 9 6.483 4.859 -5.021 1.00 0.00 N ATOM 138 CA LEU A 9 5.903 3.527 -5.154 1.00 0.00 C ATOM 139 C LEU A 9 4.401 3.553 -4.894 1.00 0.00 C ATOM 140 O LEU A 9 3.772 2.508 -4.734 1.00 0.00 O ATOM 141 CB LEU A 9 6.588 2.554 -4.197 1.00 0.00 C ATOM 142 CG LEU A 9 8.075 2.323 -4.471 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.700 1.516 -3.348 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.272 1.623 -5.807 1.00 0.00 C ATOM 0 H LEU A 9 6.073 5.427 -4.279 1.00 0.00 H new ATOM 0 HA LEU A 9 6.063 3.189 -6.178 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.474 2.927 -3.179 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.071 1.595 -4.245 1.00 0.00 H new ATOM 0 HG LEU A 9 8.572 3.292 -4.518 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.758 1.360 -3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.592 2.057 -2.408 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.199 0.551 -3.271 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.336 1.468 -5.983 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.763 0.659 -5.791 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.858 2.239 -6.605 1.00 0.00 H new ATOM 156 N LEU A 10 3.846 4.759 -4.844 1.00 0.00 N ATOM 157 CA LEU A 10 2.416 4.960 -4.614 1.00 0.00 C ATOM 158 C LEU A 10 1.574 3.945 -5.379 1.00 0.00 C ATOM 159 O LEU A 10 0.985 3.040 -4.790 1.00 0.00 O ATOM 160 CB LEU A 10 2.010 6.375 -5.031 1.00 0.00 C ATOM 161 CG LEU A 10 2.653 7.511 -4.231 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.132 7.649 -4.569 1.00 0.00 C ATOM 163 CD2 LEU A 10 1.926 8.822 -4.489 1.00 0.00 C ATOM 0 H LEU A 10 4.372 5.625 -4.961 1.00 0.00 H new ATOM 0 HA LEU A 10 2.233 4.821 -3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.259 6.510 -6.084 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.927 6.463 -4.946 1.00 0.00 H new ATOM 0 HG LEU A 10 2.568 7.267 -3.172 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.564 8.463 -3.987 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.648 6.719 -4.331 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.244 7.864 -5.632 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.396 9.618 -3.912 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.977 9.064 -5.551 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.883 8.725 -4.189 1.00 0.00 H new