USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 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 GLY N :NH3+ 168:sc= 1.16 (180deg=1.06) USER MOD Single : A 4 SER OG : rot 180:sc=-0.00676 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.764 -13.277 5.115 1.00 0.00 N ATOM 2 CA GLY A 1 -16.833 -14.162 4.401 1.00 0.00 C ATOM 3 C GLY A 1 -15.525 -13.436 4.194 1.00 0.00 C ATOM 4 O GLY A 1 -14.989 -12.835 5.124 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.721 -13.683 5.084 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.461 -13.180 6.105 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.770 -12.341 4.662 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.670 -15.076 4.972 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.256 -14.457 3.441 1.00 0.00 H new ATOM 10 N CYS A 2 -15.000 -13.485 2.975 1.00 0.00 N ATOM 11 CA CYS A 2 -14.225 -12.421 2.379 1.00 0.00 C ATOM 12 C CYS A 2 -14.468 -12.397 0.866 1.00 0.00 C ATOM 13 O CYS A 2 -14.498 -11.329 0.273 1.00 0.00 O ATOM 14 CB CYS A 2 -12.750 -12.645 2.696 1.00 0.00 C ATOM 15 SG CYS A 2 -12.005 -11.330 3.700 1.00 0.00 S ATOM 0 H CYS A 2 -15.109 -14.293 2.362 1.00 0.00 H new ATOM 0 HA CYS A 2 -14.528 -11.457 2.787 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -12.641 -13.594 3.220 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -12.197 -12.732 1.761 1.00 0.00 H new ATOM 20 N CYS A 3 -14.648 -13.558 0.221 1.00 0.00 N ATOM 21 CA CYS A 3 -14.958 -13.631 -1.209 1.00 0.00 C ATOM 22 C CYS A 3 -16.329 -13.033 -1.513 1.00 0.00 C ATOM 23 O CYS A 3 -16.528 -12.421 -2.559 1.00 0.00 O ATOM 24 CB CYS A 3 -14.924 -15.089 -1.675 1.00 0.00 C ATOM 25 SG CYS A 3 -13.571 -16.080 -0.997 1.00 0.00 S ATOM 0 H CYS A 3 -14.583 -14.468 0.676 1.00 0.00 H new ATOM 0 HA CYS A 3 -14.205 -13.052 -1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -15.869 -15.562 -1.408 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -14.856 -15.105 -2.763 1.00 0.00 H new ATOM 30 N SER A 4 -17.270 -13.261 -0.606 1.00 0.00 N ATOM 31 CA SER A 4 -18.655 -12.866 -0.673 1.00 0.00 C ATOM 32 C SER A 4 -18.799 -11.367 -0.427 1.00 0.00 C ATOM 33 O SER A 4 -19.112 -10.613 -1.348 1.00 0.00 O ATOM 34 CB SER A 4 -19.404 -13.734 0.332 1.00 0.00 C ATOM 35 OG SER A 4 -18.697 -13.836 1.565 1.00 0.00 O ATOM 0 H SER A 4 -17.061 -13.765 0.256 1.00 0.00 H new ATOM 0 HA SER A 4 -19.083 -13.025 -1.663 1.00 0.00 H new ATOM 0 HB2 SER A 4 -20.393 -13.312 0.512 1.00 0.00 H new ATOM 0 HB3 SER A 4 -19.554 -14.729 -0.086 1.00 0.00 H new ATOM 0 HG SER A 4 -19.205 -14.397 2.188 1.00 0.00 H new ATOM 41 N ASP A 5 -18.592 -10.934 0.815 1.00 0.00 N ATOM 42 CA ASP A 5 -18.785 -9.569 1.253 1.00 0.00 C ATOM 43 C ASP A 5 -17.843 -8.623 0.501 1.00 0.00 C ATOM 44 O ASP A 5 -16.618 -8.778 0.570 1.00 0.00 O ATOM 45 CB ASP A 5 -18.619 -9.456 2.771 1.00 0.00 C ATOM 46 CG ASP A 5 -17.312 -10.017 3.320 1.00 0.00 C ATOM 47 OD1 ASP A 5 -17.186 -11.260 3.350 1.00 0.00 O ATOM 48 OD2 ASP A 5 -16.486 -9.233 3.847 1.00 0.00 O ATOM 0 H ASP A 5 -18.275 -11.551 1.563 1.00 0.00 H new ATOM 0 HA ASP A 5 -19.806 -9.268 1.017 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -18.692 -8.405 3.052 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -19.449 -9.973 3.252 1.00 0.00 H new ATOM 53 N PRO A 6 -18.385 -7.631 -0.229 1.00 0.00 N ATOM 54 CA PRO A 6 -17.568 -6.690 -0.967 1.00 0.00 C ATOM 55 C PRO A 6 -16.707 -5.888 0.008 1.00 0.00 C ATOM 56 O PRO A 6 -17.007 -5.789 1.201 1.00 0.00 O ATOM 57 CB PRO A 6 -18.542 -5.817 -1.759 1.00 0.00 C ATOM 58 CG PRO A 6 -19.822 -5.868 -0.933 1.00 0.00 C ATOM 59 CD PRO A 6 -19.789 -7.274 -0.347 1.00 0.00 C ATOM 0 HA PRO A 6 -16.874 -7.176 -1.653 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -18.172 -4.797 -1.863 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -18.699 -6.203 -2.766 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -19.832 -5.105 -0.154 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -20.707 -5.707 -1.548 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.281 -7.302 0.625 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -20.317 -7.977 -0.992 1.00 0.00 H new ATOM 67 N LEU A 7 -15.615 -5.355 -0.525 1.00 0.00 N ATOM 68 CA LEU A 7 -14.457 -4.702 0.090 1.00 0.00 C ATOM 69 C LEU A 7 -13.370 -5.732 0.411 1.00 0.00 C ATOM 70 O LEU A 7 -12.197 -5.354 0.460 1.00 0.00 O ATOM 71 CB LEU A 7 -14.769 -3.828 1.325 1.00 0.00 C ATOM 72 CG LEU A 7 -15.789 -2.697 1.085 1.00 0.00 C ATOM 73 CD1 LEU A 7 -16.183 -2.075 2.430 1.00 0.00 C ATOM 74 CD2 LEU A 7 -15.230 -1.609 0.159 1.00 0.00 C ATOM 0 H LEU A 7 -15.503 -5.372 -1.539 1.00 0.00 H new ATOM 0 HA LEU A 7 -14.097 -3.998 -0.660 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -15.144 -4.472 2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -13.839 -3.387 1.683 1.00 0.00 H new ATOM 0 HG LEU A 7 -16.662 -3.130 0.597 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -16.904 -1.275 2.263 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -16.629 -2.839 3.067 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -15.296 -1.669 2.917 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -15.981 -0.832 0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -14.337 -1.173 0.607 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -14.975 -2.048 -0.805 1.00 0.00 H new ATOM 86 N CYS A 8 -13.711 -7.023 0.542 1.00 0.00 N ATOM 87 CA CYS A 8 -12.740 -8.114 0.661 1.00 0.00 C ATOM 88 C CYS A 8 -12.757 -9.053 -0.543 1.00 0.00 C ATOM 89 O CYS A 8 -11.850 -9.873 -0.703 1.00 0.00 O ATOM 90 CB CYS A 8 -12.899 -8.875 1.983 1.00 0.00 C ATOM 91 SG CYS A 8 -11.442 -9.894 2.372 1.00 0.00 S ATOM 0 H CYS A 8 -14.680 -7.339 0.568 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.754 -7.649 0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -13.068 -8.164 2.791 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -13.782 -9.512 1.929 1.00 0.00 H new ATOM 96 N ALA A 9 -13.719 -8.893 -1.450 1.00 0.00 N ATOM 97 CA ALA A 9 -13.873 -9.792 -2.582 1.00 0.00 C ATOM 98 C ALA A 9 -12.609 -9.840 -3.439 1.00 0.00 C ATOM 99 O ALA A 9 -12.140 -10.932 -3.775 1.00 0.00 O ATOM 100 CB ALA A 9 -15.110 -9.400 -3.385 1.00 0.00 C ATOM 0 H ALA A 9 -14.407 -8.141 -1.418 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.020 -10.806 -2.211 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -15.223 -10.076 -4.233 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -15.993 -9.466 -2.749 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -15.000 -8.378 -3.748 1.00 0.00 H new ATOM 106 N TRP A 10 -11.991 -8.688 -3.713 1.00 0.00 N ATOM 107 CA TRP A 10 -10.729 -8.618 -4.424 1.00 0.00 C ATOM 108 C TRP A 10 -9.583 -9.314 -3.690 1.00 0.00 C ATOM 109 O TRP A 10 -8.643 -9.786 -4.325 1.00 0.00 O ATOM 110 CB TRP A 10 -10.400 -7.145 -4.691 1.00 0.00 C ATOM 111 CG TRP A 10 -9.646 -6.359 -3.649 1.00 0.00 C ATOM 112 CD1 TRP A 10 -9.994 -6.164 -2.352 1.00 0.00 C ATOM 113 CD2 TRP A 10 -8.439 -5.561 -3.848 1.00 0.00 C ATOM 114 NE1 TRP A 10 -9.091 -5.310 -1.747 1.00 0.00 N ATOM 115 CE2 TRP A 10 -8.142 -4.866 -2.640 1.00 0.00 C ATOM 116 CE3 TRP A 10 -7.607 -5.298 -4.955 1.00 0.00 C ATOM 117 CZ2 TRP A 10 -7.113 -3.916 -2.554 1.00 0.00 C ATOM 118 CZ3 TRP A 10 -6.579 -4.341 -4.885 1.00 0.00 C ATOM 119 CH2 TRP A 10 -6.345 -3.633 -3.694 1.00 0.00 C ATOM 0 H TRP A 10 -12.361 -7.777 -3.443 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.840 -9.158 -5.364 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.825 -7.100 -5.616 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -11.341 -6.627 -4.875 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.849 -6.610 -1.865 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -9.124 -5.043 -0.763 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -7.762 -5.842 -5.875 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -6.914 -3.409 -1.622 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.965 -4.149 -5.753 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -5.577 -2.874 -3.656 1.00 0.00 H new ATOM 130 N ARG A 11 -9.648 -9.354 -2.357 1.00 0.00 N ATOM 131 CA ARG A 11 -8.634 -9.956 -1.495 1.00 0.00 C ATOM 132 C ARG A 11 -8.718 -11.474 -1.491 1.00 0.00 C ATOM 133 O ARG A 11 -7.707 -12.148 -1.298 1.00 0.00 O ATOM 134 CB ARG A 11 -8.722 -9.386 -0.068 1.00 0.00 C ATOM 135 CG ARG A 11 -7.318 -9.149 0.500 1.00 0.00 C ATOM 136 CD ARG A 11 -7.355 -8.622 1.941 1.00 0.00 C ATOM 137 NE ARG A 11 -6.264 -7.660 2.161 1.00 0.00 N ATOM 138 CZ ARG A 11 -6.323 -6.351 1.883 1.00 0.00 C ATOM 139 NH1 ARG A 11 -7.483 -5.760 1.624 1.00 0.00 N ATOM 140 NH2 ARG A 11 -5.214 -5.627 1.841 1.00 0.00 N ATOM 0 H ARG A 11 -10.430 -8.957 -1.836 1.00 0.00 H new ATOM 0 HA ARG A 11 -7.659 -9.695 -1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -9.280 -8.450 -0.077 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.269 -10.077 0.573 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -6.754 -10.081 0.471 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.788 -8.436 -0.132 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.315 -8.144 2.136 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.264 -9.452 2.641 1.00 0.00 H new ATOM 0 HE ARG A 11 -5.394 -8.018 2.556 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -8.346 -6.304 1.635 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -7.511 -4.762 1.414 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -4.311 -6.066 2.021 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -5.263 -4.631 1.629 1.00 0.00 H new ATOM 154 N CYS A 12 -9.923 -12.021 -1.632 1.00 0.00 N ATOM 155 CA CYS A 12 -10.105 -13.441 -1.889 1.00 0.00 C ATOM 156 C CYS A 12 -9.733 -13.733 -3.349 1.00 0.00 C ATOM 157 O CYS A 12 -9.210 -14.794 -3.681 1.00 0.00 O ATOM 158 CB CYS A 12 -11.554 -13.838 -1.612 1.00 0.00 C ATOM 159 SG CYS A 12 -11.930 -15.553 -2.061 1.00 0.00 S ATOM 0 H CYS A 12 -10.794 -11.493 -1.571 1.00 0.00 H new ATOM 0 HA CYS A 12 -9.461 -14.024 -1.231 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -11.766 -13.693 -0.553 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -12.217 -13.172 -2.164 1.00 0.00 H new