USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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+ -165:sc= -0.0288 (180deg=-0.314) USER MOD Single : A 5 THR OG1 : rot -45:sc= 1.12 USER MOD Single : A 7 GLN : amide:sc= -4.15! K(o=-4.1!,f=-0.49) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 11.149 1.470 -7.858 1.00 0.00 N ATOM 8 CA MET A 1 11.850 1.960 -6.677 1.00 0.00 C ATOM 9 C MET A 1 10.875 2.231 -5.536 1.00 0.00 C ATOM 10 O MET A 1 9.880 2.934 -5.711 1.00 0.00 O ATOM 11 CB MET A 1 12.627 3.235 -7.011 1.00 0.00 C ATOM 12 CG MET A 1 13.674 3.043 -8.097 1.00 0.00 C ATOM 13 SD MET A 1 14.582 4.557 -8.459 1.00 0.00 S ATOM 14 CE MET A 1 15.691 3.987 -9.745 1.00 0.00 C ATOM 0 H1 MET A 1 11.834 1.057 -8.522 1.00 0.00 H new ATOM 0 H2 MET A 1 10.459 0.744 -7.576 1.00 0.00 H new ATOM 0 H3 MET A 1 10.653 2.259 -8.319 1.00 0.00 H new ATOM 0 HA MET A 1 12.550 1.188 -6.357 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.925 4.006 -7.327 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.115 3.600 -6.108 1.00 0.00 H new ATOM 0 HG2 MET A 1 14.375 2.268 -7.787 1.00 0.00 H new ATOM 0 HG3 MET A 1 13.188 2.689 -9.006 1.00 0.00 H new ATOM 0 HE1 MET A 1 16.321 4.813 -10.075 1.00 0.00 H new ATOM 0 HE2 MET A 1 16.318 3.185 -9.355 1.00 0.00 H new ATOM 0 HE3 MET A 1 15.109 3.615 -10.589 1.00 0.00 H new ATOM 24 N ASP A 2 11.167 1.667 -4.369 1.00 0.00 N ATOM 25 CA ASP A 2 10.315 1.848 -3.196 1.00 0.00 C ATOM 26 C ASP A 2 11.139 1.774 -1.917 1.00 0.00 C ATOM 27 O ASP A 2 10.605 1.566 -0.826 1.00 0.00 O ATOM 28 CB ASP A 2 9.210 0.792 -3.173 1.00 0.00 C ATOM 29 CG ASP A 2 9.760 -0.616 -3.280 1.00 0.00 C ATOM 30 OD1 ASP A 2 10.057 -1.218 -2.227 1.00 0.00 O ATOM 31 OD2 ASP A 2 9.892 -1.114 -4.417 1.00 0.00 O ATOM 0 H ASP A 2 11.986 1.081 -4.209 1.00 0.00 H new ATOM 0 HA ASP A 2 9.856 2.835 -3.255 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.638 0.887 -2.250 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.519 0.974 -3.996 1.00 0.00 H new ATOM 36 N TRP A 3 12.443 1.954 -2.067 1.00 0.00 N ATOM 37 CA TRP A 3 13.370 1.914 -0.943 1.00 0.00 C ATOM 38 C TRP A 3 14.730 2.416 -1.373 1.00 0.00 C ATOM 39 O TRP A 3 15.383 3.193 -0.676 1.00 0.00 O ATOM 40 CB TRP A 3 13.531 0.481 -0.420 1.00 0.00 C ATOM 41 CG TRP A 3 14.721 0.312 0.488 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.695 -0.645 0.435 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.056 1.151 1.580 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.604 -0.450 1.451 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.229 0.655 2.167 1.00 0.00 C ATOM 46 CE3 TRP A 3 14.457 2.272 2.106 1.00 0.00 C ATOM 47 CZ2 TRP A 3 16.816 1.262 3.275 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.029 2.886 3.205 1.00 0.00 C ATOM 49 CH2 TRP A 3 16.202 2.378 3.781 1.00 0.00 C ATOM 0 H TRP A 3 12.888 2.131 -2.967 1.00 0.00 H new ATOM 0 HA TRP A 3 12.964 2.548 -0.155 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.628 0.194 0.118 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.628 -0.199 -1.266 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.745 -1.438 -0.296 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.420 -1.032 1.639 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.553 2.667 1.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 17.719 0.869 3.718 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 14.567 3.767 3.625 1.00 0.00 H new ATOM 0 HH2 TRP A 3 16.630 2.875 4.639 1.00 0.00 H new ATOM 60 N GLY A 4 15.136 1.957 -2.537 1.00 0.00 N ATOM 61 CA GLY A 4 16.425 2.297 -3.068 1.00 0.00 C ATOM 62 C GLY A 4 16.985 1.116 -3.831 1.00 0.00 C ATOM 63 O GLY A 4 17.939 1.240 -4.600 1.00 0.00 O ATOM 0 H GLY A 4 14.582 1.342 -3.133 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.342 3.162 -3.726 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.101 2.575 -2.260 1.00 0.00 H new ATOM 67 N THR A 5 16.350 -0.036 -3.602 1.00 0.00 N ATOM 68 CA THR A 5 16.710 -1.298 -4.236 1.00 0.00 C ATOM 69 C THR A 5 15.920 -2.436 -3.592 1.00 0.00 C ATOM 70 O THR A 5 16.409 -3.559 -3.457 1.00 0.00 O ATOM 71 CB THR A 5 18.220 -1.592 -4.119 1.00 0.00 C ATOM 72 OG1 THR A 5 18.530 -2.838 -4.755 1.00 0.00 O ATOM 73 CG2 THR A 5 18.653 -1.639 -2.662 1.00 0.00 C ATOM 0 H THR A 5 15.561 -0.115 -2.961 1.00 0.00 H new ATOM 0 HA THR A 5 16.466 -1.219 -5.295 1.00 0.00 H new ATOM 0 HB THR A 5 18.762 -0.787 -4.616 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.867 -3.511 -4.496 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.721 -1.848 -2.606 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.446 -0.679 -2.190 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.103 -2.424 -2.144 1.00 0.00 H new ATOM 81 N LEU A 6 14.682 -2.128 -3.207 1.00 0.00 N ATOM 82 CA LEU A 6 13.803 -3.090 -2.547 1.00 0.00 C ATOM 83 C LEU A 6 12.462 -3.177 -3.257 1.00 0.00 C ATOM 84 O LEU A 6 12.264 -2.577 -4.313 1.00 0.00 O ATOM 85 CB LEU A 6 13.571 -2.640 -1.108 1.00 0.00 C ATOM 86 CG LEU A 6 13.158 -3.719 -0.112 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.155 -3.779 1.034 1.00 0.00 C ATOM 88 CD2 LEU A 6 11.764 -3.434 0.416 1.00 0.00 C ATOM 0 H LEU A 6 14.262 -1.208 -3.343 1.00 0.00 H new ATOM 0 HA LEU A 6 14.277 -4.071 -2.574 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.487 -2.174 -0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.801 -1.868 -1.113 1.00 0.00 H new ATOM 0 HG LEU A 6 13.149 -4.684 -0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 6 13.852 -4.552 1.740 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.145 -4.013 0.643 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.184 -2.815 1.542 1.00 0.00 H new ATOM 0 HD21 LEU A 6 11.478 -4.210 1.126 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.755 -2.465 0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.056 -3.422 -0.413 1.00 0.00 H new ATOM 100 N GLN A 7 11.540 -3.927 -2.663 1.00 0.00 N ATOM 101 CA GLN A 7 10.208 -4.069 -3.219 1.00 0.00 C ATOM 102 C GLN A 7 9.173 -4.246 -2.118 1.00 0.00 C ATOM 103 O GLN A 7 8.132 -3.587 -2.129 1.00 0.00 O ATOM 104 CB GLN A 7 10.142 -5.238 -4.204 1.00 0.00 C ATOM 105 CG GLN A 7 10.696 -4.910 -5.583 1.00 0.00 C ATOM 106 CD GLN A 7 9.728 -4.117 -6.446 1.00 0.00 C ATOM 107 OE1 GLN A 7 9.740 -4.233 -7.671 1.00 0.00 O ATOM 108 NE2 GLN A 7 8.882 -3.304 -5.817 1.00 0.00 N ATOM 0 H GLN A 7 11.695 -4.444 -1.797 1.00 0.00 H new ATOM 0 HA GLN A 7 9.979 -3.152 -3.762 1.00 0.00 H new ATOM 0 HB2 GLN A 7 10.696 -6.081 -3.791 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.105 -5.557 -4.306 1.00 0.00 H new ATOM 0 HG2 GLN A 7 11.620 -4.343 -5.470 1.00 0.00 H new ATOM 0 HG3 GLN A 7 10.952 -5.838 -6.094 1.00 0.00 H new ATOM 0 HE21 GLN A 7 8.902 -3.235 -4.800 1.00 0.00 H new ATOM 0 HE22 GLN A 7 8.213 -2.750 -6.353 1.00 0.00 H new ATOM 117 N THR A 8 9.450 -5.135 -1.168 1.00 0.00 N ATOM 118 CA THR A 8 8.527 -5.359 -0.065 1.00 0.00 C ATOM 119 C THR A 8 8.442 -4.115 0.796 1.00 0.00 C ATOM 120 O THR A 8 9.162 -3.961 1.783 1.00 0.00 O ATOM 121 CB THR A 8 8.923 -6.577 0.795 1.00 0.00 C ATOM 122 OG1 THR A 8 8.155 -6.592 2.005 1.00 0.00 O ATOM 123 CG2 THR A 8 10.407 -6.554 1.128 1.00 0.00 C ATOM 0 H THR A 8 10.296 -5.704 -1.141 1.00 0.00 H new ATOM 0 HA THR A 8 7.550 -5.576 -0.496 1.00 0.00 H new ATOM 0 HB THR A 8 8.715 -7.480 0.220 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.411 -7.369 2.545 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.657 -7.424 1.735 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.987 -6.576 0.206 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.641 -5.645 1.683 1.00 0.00 H new ATOM 131 N ILE A 9 7.543 -3.231 0.401 1.00 0.00 N ATOM 132 CA ILE A 9 7.357 -1.967 1.076 1.00 0.00 C ATOM 133 C ILE A 9 5.926 -1.469 0.924 1.00 0.00 C ATOM 134 O ILE A 9 5.348 -0.898 1.849 1.00 0.00 O ATOM 135 CB ILE A 9 8.346 -0.950 0.480 1.00 0.00 C ATOM 136 CG1 ILE A 9 9.622 -0.890 1.325 1.00 0.00 C ATOM 137 CG2 ILE A 9 7.719 0.430 0.326 1.00 0.00 C ATOM 138 CD1 ILE A 9 9.413 -0.323 2.714 1.00 0.00 C ATOM 0 H ILE A 9 6.924 -3.373 -0.397 1.00 0.00 H new ATOM 0 HA ILE A 9 7.545 -2.093 2.142 1.00 0.00 H new ATOM 0 HB ILE A 9 8.610 -1.289 -0.522 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.036 -1.895 1.412 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.363 -0.284 0.804 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.451 1.117 -0.098 1.00 0.00 H new ATOM 0 HG22 ILE A 9 6.856 0.366 -0.336 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.401 0.796 1.302 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.362 -0.313 3.250 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.029 0.694 2.638 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.697 -0.941 3.255 1.00 0.00 H new ATOM 150 N LEU A 10 5.366 -1.698 -0.252 1.00 0.00 N ATOM 151 CA LEU A 10 4.003 -1.286 -0.551 1.00 0.00 C ATOM 152 C LEU A 10 3.281 -2.365 -1.345 1.00 0.00 C ATOM 153 O LEU A 10 3.623 -3.545 -1.263 1.00 0.00 O ATOM 154 CB LEU A 10 4.009 0.025 -1.343 1.00 0.00 C ATOM 155 CG LEU A 10 3.185 1.165 -0.734 1.00 0.00 C ATOM 156 CD1 LEU A 10 1.697 0.850 -0.806 1.00 0.00 C ATOM 157 CD2 LEU A 10 3.603 1.419 0.705 1.00 0.00 C ATOM 0 H LEU A 10 5.839 -2.171 -1.022 1.00 0.00 H new ATOM 0 HA LEU A 10 3.476 -1.132 0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.040 0.361 -1.449 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.635 -0.175 -2.347 1.00 0.00 H new ATOM 0 HG LEU A 10 3.375 2.069 -1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.130 1.671 -0.369 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.403 0.720 -1.847 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.492 -0.067 -0.254 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.006 2.232 1.119 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.445 0.516 1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.658 1.692 0.735 1.00 0.00 H new ATOM 169 N GLY A 11 2.284 -1.951 -2.110 1.00 0.00 N ATOM 170 CA GLY A 11 1.526 -2.884 -2.913 1.00 0.00 C ATOM 171 C GLY A 11 0.034 -2.715 -2.723 1.00 0.00 C ATOM 172 O GLY A 11 -0.759 -3.539 -3.178 1.00 0.00 O ATOM 0 H GLY A 11 1.985 -0.979 -2.189 1.00 0.00 H new ATOM 0 HA2 GLY A 11 1.776 -2.743 -3.965 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.812 -3.903 -2.651 1.00 0.00 H new ATOM 176 N ARG A 12 -0.341 -1.635 -2.044 1.00 0.00 N ATOM 177 CA ARG A 12 -1.742 -1.334 -1.775 1.00 0.00 C ATOM 178 C ARG A 12 -2.429 -2.501 -1.070 1.00 0.00 C ATOM 179 O ARG A 12 -3.653 -2.630 -1.111 1.00 0.00 O ATOM 180 CB ARG A 12 -2.476 -1.003 -3.076 1.00 0.00 C ATOM 181 CG ARG A 12 -1.912 0.208 -3.801 1.00 0.00 C ATOM 182 CD ARG A 12 -2.680 0.501 -5.079 1.00 0.00 C ATOM 183 NE ARG A 12 -2.633 -0.617 -6.017 1.00 0.00 N ATOM 184 CZ ARG A 12 -3.166 -0.583 -7.234 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.785 0.510 -7.660 1.00 0.00 N ATOM 186 NH2 ARG A 12 -3.079 -1.642 -8.027 1.00 0.00 N ATOM 0 H ARG A 12 0.313 -0.949 -1.667 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.778 -0.466 -1.116 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.430 -1.867 -3.739 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.529 -0.826 -2.855 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.952 1.077 -3.144 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.862 0.035 -4.038 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.718 0.725 -4.834 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.266 1.390 -5.554 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.164 -1.473 -5.721 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.853 1.327 -7.053 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.193 0.534 -8.594 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.603 -2.484 -7.703 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.488 -1.615 -8.961 1.00 0.00 H new