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= -0.59 F(o=-1.7,f=-0.59) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 CYS SG : rot 53:sc= 0.00328 USER MOD ----------------------------------------------------------------- ATOM 17 N HIS A 3 8.268 9.836 -20.642 1.00 0.00 N ATOM 18 CA HIS A 3 9.327 9.299 -19.729 1.00 0.00 C ATOM 19 C HIS A 3 9.261 7.766 -19.661 1.00 0.00 C ATOM 20 O HIS A 3 8.480 7.136 -20.345 1.00 0.00 O ATOM 21 CB HIS A 3 9.025 9.919 -18.361 1.00 0.00 C ATOM 22 CG HIS A 3 7.643 9.524 -17.918 1.00 0.00 C ATOM 23 ND1 HIS A 3 6.401 10.005 -18.249 1.00 0.00 N flip ATOM 24 CD2 HIS A 3 7.423 8.494 -17.017 1.00 0.00 C flip ATOM 25 CE1 HIS A 3 5.424 9.286 -17.567 1.00 0.00 C flip ATOM 26 NE2 HIS A 3 6.094 8.388 -16.839 1.00 0.00 N flip ATOM 0 HA HIS A 3 10.330 9.548 -20.076 1.00 0.00 H new ATOM 0 HB2 HIS A 3 9.761 9.585 -17.629 1.00 0.00 H new ATOM 0 HB3 HIS A 3 9.102 11.005 -18.418 1.00 0.00 H new ATOM 0 HD1 HIS A 3 6.221 10.773 -18.896 1.00 0.00 H new ATOM 0 HD2 HIS A 3 8.181 7.887 -16.544 1.00 0.00 H new ATOM 0 HE1 HIS A 3 4.354 9.424 -17.616 1.00 0.00 H new ATOM 34 N TRP A 4 10.090 7.171 -18.843 1.00 0.00 N ATOM 35 CA TRP A 4 10.114 5.680 -18.718 1.00 0.00 C ATOM 36 C TRP A 4 9.059 5.207 -17.697 1.00 0.00 C ATOM 37 O TRP A 4 9.209 5.358 -16.500 1.00 0.00 O ATOM 38 CB TRP A 4 11.568 5.376 -18.299 1.00 0.00 C ATOM 39 CG TRP A 4 11.709 5.181 -16.822 1.00 0.00 C ATOM 40 CD1 TRP A 4 12.222 6.083 -15.957 1.00 0.00 C ATOM 41 CD2 TRP A 4 11.362 4.015 -16.039 1.00 0.00 C ATOM 42 NE1 TRP A 4 12.207 5.537 -14.685 1.00 0.00 N ATOM 43 CE2 TRP A 4 11.683 4.260 -14.686 1.00 0.00 C ATOM 44 CE3 TRP A 4 10.801 2.782 -16.380 1.00 0.00 C ATOM 45 CZ2 TRP A 4 11.455 3.305 -13.699 1.00 0.00 C ATOM 46 CZ3 TRP A 4 10.568 1.813 -15.391 1.00 0.00 C ATOM 47 CH2 TRP A 4 10.896 2.074 -14.052 1.00 0.00 C ATOM 0 H TRP A 4 10.760 7.659 -18.249 1.00 0.00 H new ATOM 0 HA TRP A 4 9.853 5.149 -19.634 1.00 0.00 H new ATOM 0 HB2 TRP A 4 11.912 4.480 -18.815 1.00 0.00 H new ATOM 0 HB3 TRP A 4 12.213 6.195 -18.618 1.00 0.00 H new ATOM 0 HD1 TRP A 4 12.584 7.067 -16.215 1.00 0.00 H new ATOM 0 HE1 TRP A 4 12.542 6.019 -13.850 1.00 0.00 H new ATOM 0 HE3 TRP A 4 10.545 2.573 -17.408 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 11.708 3.514 -12.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 10.134 0.862 -15.662 1.00 0.00 H new ATOM 0 HH2 TRP A 4 10.717 1.325 -13.295 1.00 0.00 H new ATOM 58 N LEU A 5 7.974 4.655 -18.178 1.00 0.00 N ATOM 59 CA LEU A 5 6.896 4.185 -17.257 1.00 0.00 C ATOM 60 C LEU A 5 6.667 2.673 -17.397 1.00 0.00 C ATOM 61 O LEU A 5 6.754 2.114 -18.473 1.00 0.00 O ATOM 62 CB LEU A 5 5.642 4.957 -17.679 1.00 0.00 C ATOM 63 CG LEU A 5 5.373 4.731 -19.170 1.00 0.00 C ATOM 64 CD1 LEU A 5 3.866 4.620 -19.407 1.00 0.00 C ATOM 65 CD2 LEU A 5 5.933 5.907 -19.977 1.00 0.00 C ATOM 0 H LEU A 5 7.788 4.509 -19.170 1.00 0.00 H new ATOM 0 HA LEU A 5 7.157 4.361 -16.214 1.00 0.00 H new ATOM 0 HB2 LEU A 5 4.785 4.627 -17.091 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.774 6.021 -17.481 1.00 0.00 H new ATOM 0 HG LEU A 5 5.859 3.809 -19.489 1.00 0.00 H new ATOM 0 HD11 LEU A 5 3.675 4.459 -20.468 1.00 0.00 H new ATOM 0 HD12 LEU A 5 3.469 3.781 -18.836 1.00 0.00 H new ATOM 0 HD13 LEU A 5 3.378 5.541 -19.086 1.00 0.00 H new ATOM 0 HD21 LEU A 5 5.741 5.745 -21.038 1.00 0.00 H new ATOM 0 HD22 LEU A 5 5.450 6.830 -19.658 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.007 5.984 -19.811 1.00 0.00 H new ATOM 77 N ARG A 6 6.362 2.014 -16.308 1.00 0.00 N ATOM 78 CA ARG A 6 6.106 0.540 -16.347 1.00 0.00 C ATOM 79 C ARG A 6 7.253 -0.210 -17.042 1.00 0.00 C ATOM 80 O ARG A 6 7.086 -1.324 -17.497 1.00 0.00 O ATOM 81 CB ARG A 6 4.796 0.382 -17.130 1.00 0.00 C ATOM 82 CG ARG A 6 3.663 0.016 -16.165 1.00 0.00 C ATOM 83 CD ARG A 6 2.329 0.525 -16.719 1.00 0.00 C ATOM 84 NE ARG A 6 1.287 -0.088 -15.845 1.00 0.00 N ATOM 85 CZ ARG A 6 0.096 0.444 -15.774 1.00 0.00 C ATOM 86 NH1 ARG A 6 -0.621 0.588 -16.854 1.00 0.00 N ATOM 87 NH2 ARG A 6 -0.378 0.830 -14.621 1.00 0.00 N ATOM 0 H ARG A 6 6.278 2.438 -15.384 1.00 0.00 H new ATOM 0 HA ARG A 6 6.038 0.118 -15.344 1.00 0.00 H new ATOM 0 HB2 ARG A 6 4.558 1.309 -17.652 1.00 0.00 H new ATOM 0 HB3 ARG A 6 4.905 -0.392 -17.889 1.00 0.00 H new ATOM 0 HG2 ARG A 6 3.623 -1.065 -16.029 1.00 0.00 H new ATOM 0 HG3 ARG A 6 3.852 0.454 -15.185 1.00 0.00 H new ATOM 0 HD2 ARG A 6 2.279 1.613 -16.689 1.00 0.00 H new ATOM 0 HD3 ARG A 6 2.195 0.229 -17.759 1.00 0.00 H new ATOM 0 HE ARG A 6 1.505 -0.924 -15.302 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -0.252 0.285 -17.755 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -1.551 1.004 -16.797 1.00 0.00 H new ATOM 0 HH21 ARG A 6 0.181 0.716 -13.776 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -1.308 1.245 -14.565 1.00 0.00 H new ATOM 101 N GLY A 7 8.418 0.385 -17.113 1.00 0.00 N ATOM 102 CA GLY A 7 9.582 -0.299 -17.762 1.00 0.00 C ATOM 103 C GLY A 7 9.225 -0.752 -19.181 1.00 0.00 C ATOM 104 O GLY A 7 9.868 -1.618 -19.740 1.00 0.00 O ATOM 0 H GLY A 7 8.615 1.317 -16.749 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.435 0.379 -17.796 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.882 -1.160 -17.165 1.00 0.00 H new ATOM 108 N ASP A 8 8.216 -0.174 -19.772 1.00 0.00 N ATOM 109 CA ASP A 8 7.831 -0.574 -21.158 1.00 0.00 C ATOM 110 C ASP A 8 8.498 0.345 -22.186 1.00 0.00 C ATOM 111 O ASP A 8 8.947 1.426 -21.864 1.00 0.00 O ATOM 112 CB ASP A 8 6.307 -0.431 -21.196 1.00 0.00 C ATOM 113 CG ASP A 8 5.757 -1.144 -22.433 1.00 0.00 C ATOM 114 OD1 ASP A 8 5.893 -2.355 -22.503 1.00 0.00 O ATOM 115 OD2 ASP A 8 5.207 -0.469 -23.287 1.00 0.00 O ATOM 0 H ASP A 8 7.640 0.558 -19.356 1.00 0.00 H new ATOM 0 HA ASP A 8 8.149 -1.587 -21.403 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.869 -0.857 -20.293 1.00 0.00 H new ATOM 0 HB3 ASP A 8 6.031 0.623 -21.218 1.00 0.00 H new ATOM 120 N MET A 9 8.557 -0.072 -23.423 1.00 0.00 N ATOM 121 CA MET A 9 9.186 0.789 -24.472 1.00 0.00 C ATOM 122 C MET A 9 8.179 1.845 -24.919 1.00 0.00 C ATOM 123 O MET A 9 7.477 1.683 -25.898 1.00 0.00 O ATOM 124 CB MET A 9 9.536 -0.148 -25.632 1.00 0.00 C ATOM 125 CG MET A 9 8.292 -0.932 -26.070 1.00 0.00 C ATOM 126 SD MET A 9 7.977 -0.658 -27.831 1.00 0.00 S ATOM 127 CE MET A 9 7.718 -2.393 -28.271 1.00 0.00 C ATOM 0 H MET A 9 8.199 -0.968 -23.753 1.00 0.00 H new ATOM 0 HA MET A 9 10.074 1.306 -24.108 1.00 0.00 H new ATOM 0 HB2 MET A 9 9.926 0.429 -26.471 1.00 0.00 H new ATOM 0 HB3 MET A 9 10.322 -0.839 -25.327 1.00 0.00 H new ATOM 0 HG2 MET A 9 8.436 -1.995 -25.879 1.00 0.00 H new ATOM 0 HG3 MET A 9 7.428 -0.617 -25.484 1.00 0.00 H new ATOM 0 HE1 MET A 9 7.503 -2.470 -29.337 1.00 0.00 H new ATOM 0 HE2 MET A 9 8.617 -2.965 -28.040 1.00 0.00 H new ATOM 0 HE3 MET A 9 6.878 -2.791 -27.702 1.00 0.00 H new ATOM 137 N ARG A 10 8.098 2.916 -24.184 1.00 0.00 N ATOM 138 CA ARG A 10 7.132 3.999 -24.515 1.00 0.00 C ATOM 139 C ARG A 10 7.711 4.943 -25.569 1.00 0.00 C ATOM 140 O ARG A 10 7.727 6.144 -25.395 1.00 0.00 O ATOM 141 CB ARG A 10 6.909 4.734 -23.193 1.00 0.00 C ATOM 142 CG ARG A 10 5.763 5.735 -23.345 1.00 0.00 C ATOM 143 CD ARG A 10 4.429 5.029 -23.091 1.00 0.00 C ATOM 144 NE ARG A 10 3.485 5.631 -24.072 1.00 0.00 N ATOM 145 CZ ARG A 10 2.780 4.861 -24.856 1.00 0.00 C ATOM 146 NH1 ARG A 10 3.274 4.463 -25.996 1.00 0.00 N ATOM 147 NH2 ARG A 10 1.581 4.490 -24.499 1.00 0.00 N ATOM 0 H ARG A 10 8.668 3.090 -23.356 1.00 0.00 H new ATOM 0 HA ARG A 10 6.204 3.609 -24.933 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.678 4.019 -22.403 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.821 5.253 -22.896 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.890 6.558 -22.642 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.773 6.166 -24.346 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.518 3.952 -23.237 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.088 5.185 -22.068 1.00 0.00 H new ATOM 0 HE ARG A 10 3.389 6.645 -24.132 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.211 4.753 -26.275 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.723 3.861 -26.608 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.195 4.802 -23.608 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.030 3.888 -25.111 1.00 0.00 H new ATOM 161 N ARG A 11 8.178 4.402 -26.661 1.00 0.00 N ATOM 162 CA ARG A 11 8.755 5.248 -27.758 1.00 0.00 C ATOM 163 C ARG A 11 10.018 5.978 -27.283 1.00 0.00 C ATOM 164 O ARG A 11 11.121 5.599 -27.625 1.00 0.00 O ATOM 165 CB ARG A 11 7.656 6.251 -28.138 1.00 0.00 C ATOM 166 CG ARG A 11 6.397 5.496 -28.569 1.00 0.00 C ATOM 167 CD ARG A 11 6.625 4.858 -29.941 1.00 0.00 C ATOM 168 NE ARG A 11 5.708 3.685 -29.976 1.00 0.00 N ATOM 169 CZ ARG A 11 4.675 3.688 -30.774 1.00 0.00 C ATOM 170 NH1 ARG A 11 4.816 3.342 -32.024 1.00 0.00 N ATOM 171 NH2 ARG A 11 3.501 4.033 -30.321 1.00 0.00 N ATOM 0 H ARG A 11 8.187 3.399 -26.847 1.00 0.00 H new ATOM 0 HA ARG A 11 9.053 4.640 -28.612 1.00 0.00 H new ATOM 0 HB2 ARG A 11 7.432 6.898 -27.290 1.00 0.00 H new ATOM 0 HB3 ARG A 11 8.001 6.894 -28.947 1.00 0.00 H new ATOM 0 HG2 ARG A 11 6.153 4.728 -27.836 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.548 6.178 -28.611 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.400 5.559 -30.745 1.00 0.00 H new ATOM 0 HD3 ARG A 11 7.663 4.551 -30.066 1.00 0.00 H new ATOM 0 HE ARG A 11 5.887 2.879 -29.377 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.733 3.069 -32.377 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.009 3.344 -32.648 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.390 4.301 -29.343 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.694 4.035 -30.945 1.00 0.00 H new ATOM 185 N CYS A 12 9.871 7.020 -26.506 1.00 0.00 N ATOM 186 CA CYS A 12 11.072 7.762 -26.022 1.00 0.00 C ATOM 187 C CYS A 12 11.607 7.122 -24.736 1.00 0.00 C ATOM 188 O CYS A 12 11.804 7.790 -23.740 1.00 0.00 O ATOM 189 CB CYS A 12 10.585 9.192 -25.759 1.00 0.00 C ATOM 190 SG CYS A 12 9.313 9.189 -24.469 1.00 0.00 S ATOM 0 H CYS A 12 8.975 7.388 -26.187 1.00 0.00 H new ATOM 0 HA CYS A 12 11.887 7.743 -26.745 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.422 9.819 -25.453 1.00 0.00 H new ATOM 0 HB3 CYS A 12 10.183 9.622 -26.676 1.00 0.00 H new ATOM 0 HG CYS A 12 9.760 8.564 -23.420 1.00 0.00 H new