USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 87 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 :FLIP no HE2:sc= -1.18 F(o=-3.1!,f=-1.2) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 3 -15.213 7.618 12.344 1.00 0.00 N ATOM 18 CA HIS A 3 -15.369 6.822 11.084 1.00 0.00 C ATOM 19 C HIS A 3 -14.795 5.414 11.281 1.00 0.00 C ATOM 20 O HIS A 3 -14.057 5.164 12.213 1.00 0.00 O ATOM 21 CB HIS A 3 -14.575 7.587 10.021 1.00 0.00 C ATOM 22 CG HIS A 3 -13.153 7.777 10.477 1.00 0.00 C ATOM 23 ND1 HIS A 3 -12.569 8.715 11.291 1.00 0.00 N flip ATOM 24 CD2 HIS A 3 -12.131 6.930 10.081 1.00 0.00 C flip ATOM 25 CE1 HIS A 3 -11.206 8.457 11.400 1.00 0.00 C flip ATOM 26 NE2 HIS A 3 -10.995 7.372 10.652 1.00 0.00 N flip ATOM 0 HA HIS A 3 -16.414 6.704 10.796 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -14.593 7.040 9.078 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -15.039 8.556 9.836 1.00 0.00 H new ATOM 0 HD1 HIS A 3 -13.060 9.484 11.747 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -12.228 6.072 9.433 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -10.476 9.015 11.968 1.00 0.00 H new ATOM 34 N TRP A 4 -15.131 4.489 10.416 1.00 0.00 N ATOM 35 CA TRP A 4 -14.611 3.093 10.571 1.00 0.00 C ATOM 36 C TRP A 4 -13.224 2.961 9.945 1.00 0.00 C ATOM 37 O TRP A 4 -13.044 3.168 8.761 1.00 0.00 O ATOM 38 CB TRP A 4 -15.613 2.205 9.828 1.00 0.00 C ATOM 39 CG TRP A 4 -15.402 0.788 10.249 1.00 0.00 C ATOM 40 CD1 TRP A 4 -15.219 -0.262 9.416 1.00 0.00 C ATOM 41 CD2 TRP A 4 -15.329 0.254 11.598 1.00 0.00 C ATOM 42 NE1 TRP A 4 -15.040 -1.406 10.173 1.00 0.00 N ATOM 43 CE2 TRP A 4 -15.101 -1.137 11.525 1.00 0.00 C ATOM 44 CE3 TRP A 4 -15.438 0.842 12.867 1.00 0.00 C ATOM 45 CZ2 TRP A 4 -14.986 -1.919 12.674 1.00 0.00 C ATOM 46 CZ3 TRP A 4 -15.321 0.061 14.026 1.00 0.00 C ATOM 47 CH2 TRP A 4 -15.097 -1.319 13.929 1.00 0.00 C ATOM 0 H TRP A 4 -15.740 4.638 9.612 1.00 0.00 H new ATOM 0 HA TRP A 4 -14.513 2.814 11.620 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -16.633 2.518 10.052 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -15.478 2.303 8.751 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -15.214 -0.215 8.337 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -14.882 -2.334 9.780 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -15.613 1.904 12.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -14.812 -2.982 12.593 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -15.404 0.525 14.998 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -15.010 -1.917 14.824 1.00 0.00 H new ATOM 58 N LEU A 5 -12.240 2.624 10.736 1.00 0.00 N ATOM 59 CA LEU A 5 -10.864 2.487 10.192 1.00 0.00 C ATOM 60 C LEU A 5 -10.547 1.030 9.822 1.00 0.00 C ATOM 61 O LEU A 5 -9.864 0.332 10.543 1.00 0.00 O ATOM 62 CB LEU A 5 -9.951 2.980 11.312 1.00 0.00 C ATOM 63 CG LEU A 5 -9.720 4.482 11.143 1.00 0.00 C ATOM 64 CD1 LEU A 5 -8.938 5.021 12.340 1.00 0.00 C ATOM 65 CD2 LEU A 5 -8.926 4.735 9.859 1.00 0.00 C ATOM 0 H LEU A 5 -12.333 2.438 11.735 1.00 0.00 H new ATOM 0 HA LEU A 5 -10.734 3.058 9.273 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -10.402 2.776 12.283 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.000 2.448 11.284 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.682 4.990 11.083 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -8.775 6.092 12.216 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -9.504 4.843 13.254 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.976 4.513 12.405 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.761 5.806 9.738 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.965 4.224 9.919 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -9.486 4.355 9.004 1.00 0.00 H new ATOM 77 N ARG A 6 -11.027 0.579 8.692 1.00 0.00 N ATOM 78 CA ARG A 6 -10.750 -0.825 8.241 1.00 0.00 C ATOM 79 C ARG A 6 -10.888 -1.841 9.386 1.00 0.00 C ATOM 80 O ARG A 6 -10.269 -2.888 9.364 1.00 0.00 O ATOM 81 CB ARG A 6 -9.305 -0.795 7.740 1.00 0.00 C ATOM 82 CG ARG A 6 -9.122 -1.846 6.641 1.00 0.00 C ATOM 83 CD ARG A 6 -7.651 -2.265 6.572 1.00 0.00 C ATOM 84 NE ARG A 6 -7.680 -3.728 6.288 1.00 0.00 N ATOM 85 CZ ARG A 6 -7.230 -4.575 7.173 1.00 0.00 C ATOM 86 NH1 ARG A 6 -5.954 -4.843 7.230 1.00 0.00 N ATOM 87 NH2 ARG A 6 -8.055 -5.155 8.001 1.00 0.00 N ATOM 0 H ARG A 6 -11.605 1.126 8.054 1.00 0.00 H new ATOM 0 HA ARG A 6 -11.462 -1.138 7.478 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -9.063 0.195 7.354 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -8.619 -0.992 8.564 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -9.749 -2.714 6.846 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -9.441 -1.442 5.680 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -7.122 -1.721 5.789 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -7.136 -2.055 7.510 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.052 -4.067 5.401 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -5.308 -4.390 6.583 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.602 -5.505 7.922 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -9.052 -4.947 7.957 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -7.702 -5.817 8.692 1.00 0.00 H new ATOM 101 N GLY A 7 -11.694 -1.559 10.373 1.00 0.00 N ATOM 102 CA GLY A 7 -11.859 -2.535 11.491 1.00 0.00 C ATOM 103 C GLY A 7 -11.074 -2.079 12.726 1.00 0.00 C ATOM 104 O GLY A 7 -10.710 -2.881 13.564 1.00 0.00 O ATOM 0 H GLY A 7 -12.242 -0.703 10.455 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.915 -2.634 11.741 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.512 -3.519 11.176 1.00 0.00 H new ATOM 108 N ASP A 8 -10.814 -0.804 12.855 1.00 0.00 N ATOM 109 CA ASP A 8 -10.060 -0.318 14.050 1.00 0.00 C ATOM 110 C ASP A 8 -11.031 -0.053 15.209 1.00 0.00 C ATOM 111 O ASP A 8 -12.217 -0.299 15.103 1.00 0.00 O ATOM 112 CB ASP A 8 -9.361 0.968 13.598 1.00 0.00 C ATOM 113 CG ASP A 8 -8.004 1.079 14.294 1.00 0.00 C ATOM 114 OD1 ASP A 8 -7.152 0.248 14.023 1.00 0.00 O ATOM 115 OD2 ASP A 8 -7.839 1.991 15.087 1.00 0.00 O ATOM 0 H ASP A 8 -11.089 -0.082 12.189 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.336 -1.048 14.411 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -9.228 0.962 12.516 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.978 1.834 13.838 1.00 0.00 H new ATOM 120 N MET A 9 -10.535 0.423 16.322 1.00 0.00 N ATOM 121 CA MET A 9 -11.428 0.678 17.500 1.00 0.00 C ATOM 122 C MET A 9 -12.039 2.085 17.450 1.00 0.00 C ATOM 123 O MET A 9 -12.147 2.752 18.460 1.00 0.00 O ATOM 124 CB MET A 9 -10.519 0.535 18.727 1.00 0.00 C ATOM 125 CG MET A 9 -9.360 1.535 18.644 1.00 0.00 C ATOM 126 SD MET A 9 -8.642 1.765 20.290 1.00 0.00 S ATOM 127 CE MET A 9 -7.564 0.311 20.277 1.00 0.00 C ATOM 0 H MET A 9 -9.551 0.647 16.469 1.00 0.00 H new ATOM 0 HA MET A 9 -12.268 -0.017 17.519 1.00 0.00 H new ATOM 0 HB2 MET A 9 -11.094 0.707 19.637 1.00 0.00 H new ATOM 0 HB3 MET A 9 -10.129 -0.481 18.784 1.00 0.00 H new ATOM 0 HG2 MET A 9 -8.601 1.171 17.952 1.00 0.00 H new ATOM 0 HG3 MET A 9 -9.716 2.489 18.254 1.00 0.00 H new ATOM 0 HE1 MET A 9 -7.015 0.257 21.217 1.00 0.00 H new ATOM 0 HE2 MET A 9 -8.168 -0.588 20.157 1.00 0.00 H new ATOM 0 HE3 MET A 9 -6.859 0.388 19.449 1.00 0.00 H new ATOM 137 N ARG A 10 -12.449 2.539 16.296 1.00 0.00 N ATOM 138 CA ARG A 10 -13.058 3.899 16.207 1.00 0.00 C ATOM 139 C ARG A 10 -14.583 3.801 16.169 1.00 0.00 C ATOM 140 O ARG A 10 -15.245 4.520 15.447 1.00 0.00 O ATOM 141 CB ARG A 10 -12.513 4.501 14.910 1.00 0.00 C ATOM 142 CG ARG A 10 -11.261 5.326 15.219 1.00 0.00 C ATOM 143 CD ARG A 10 -11.650 6.562 16.034 1.00 0.00 C ATOM 144 NE ARG A 10 -10.599 7.572 15.727 1.00 0.00 N ATOM 145 CZ ARG A 10 -10.071 8.278 16.690 1.00 0.00 C ATOM 146 NH1 ARG A 10 -10.834 8.794 17.615 1.00 0.00 N ATOM 147 NH2 ARG A 10 -8.780 8.470 16.726 1.00 0.00 N ATOM 0 H ARG A 10 -12.389 2.030 15.414 1.00 0.00 H new ATOM 0 HA ARG A 10 -12.810 4.517 17.070 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -12.274 3.709 14.201 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -13.270 5.130 14.442 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.543 4.722 15.775 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -10.774 5.628 14.292 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.639 6.924 15.754 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -11.683 6.338 17.100 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.292 7.712 14.764 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -11.843 8.646 17.585 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -10.421 9.346 18.367 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -8.184 8.068 16.002 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -8.367 9.022 17.478 1.00 0.00 H new ATOM 161 N ARG A 11 -15.141 2.920 16.949 1.00 0.00 N ATOM 162 CA ARG A 11 -16.629 2.771 16.970 1.00 0.00 C ATOM 163 C ARG A 11 -17.256 3.744 17.976 1.00 0.00 C ATOM 164 O ARG A 11 -18.201 3.409 18.665 1.00 0.00 O ATOM 165 CB ARG A 11 -16.888 1.317 17.380 1.00 0.00 C ATOM 166 CG ARG A 11 -16.365 1.065 18.797 1.00 0.00 C ATOM 167 CD ARG A 11 -16.938 -0.255 19.321 1.00 0.00 C ATOM 168 NE ARG A 11 -18.265 0.101 19.895 1.00 0.00 N ATOM 169 CZ ARG A 11 -19.331 -0.563 19.536 1.00 0.00 C ATOM 170 NH1 ARG A 11 -19.570 -1.741 20.047 1.00 0.00 N ATOM 171 NH2 ARG A 11 -20.158 -0.050 18.666 1.00 0.00 N ATOM 0 H ARG A 11 -14.634 2.294 17.575 1.00 0.00 H new ATOM 0 HA ARG A 11 -17.073 3.000 16.001 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -17.956 1.104 17.336 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -16.399 0.641 16.679 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -15.276 1.026 18.793 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -16.652 1.886 19.454 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -17.038 -0.987 18.520 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -16.287 -0.696 20.076 1.00 0.00 H new ATOM 0 HE ARG A 11 -18.342 0.863 20.568 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -18.924 -2.143 20.727 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -20.403 -2.259 19.766 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -19.972 0.870 18.266 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -20.990 -0.569 18.386 1.00 0.00 H new ATOM 185 N CYS A 12 -16.742 4.944 18.068 1.00 0.00 N ATOM 186 CA CYS A 12 -17.310 5.936 19.031 1.00 0.00 C ATOM 187 C CYS A 12 -17.372 5.336 20.440 1.00 0.00 C ATOM 188 O CYS A 12 -18.325 5.542 21.164 1.00 0.00 O ATOM 189 CB CYS A 12 -18.719 6.243 18.515 1.00 0.00 C ATOM 190 SG CYS A 12 -18.693 7.778 17.553 1.00 0.00 S ATOM 0 H CYS A 12 -15.952 5.280 17.517 1.00 0.00 H new ATOM 0 HA CYS A 12 -16.699 6.836 19.096 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -19.078 5.420 17.896 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -19.411 6.338 19.352 1.00 0.00 H new ATOM 0 HG CYS A 12 -19.889 8.035 17.114 1.00 0.00 H new