USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 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 5 THR OG1 : rot 160:sc= -1.24 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.292 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 4.003 1.740 -0.957 1.00 0.00 N ATOM 12 CA CYS A 2 4.849 2.926 -1.008 1.00 0.00 C ATOM 13 C CYS A 2 5.976 2.747 -2.021 1.00 0.00 C ATOM 14 O CYS A 2 6.247 1.635 -2.475 1.00 0.00 O ATOM 15 CB CYS A 2 5.434 3.220 0.375 1.00 0.00 C ATOM 16 SG CYS A 2 4.183 3.533 1.661 1.00 0.00 S ATOM 0 HA CYS A 2 4.233 3.768 -1.322 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.053 2.377 0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.090 4.087 0.303 1.00 0.00 H new ATOM 21 N PHE A 3 6.629 3.850 -2.372 1.00 0.00 N ATOM 22 CA PHE A 3 7.726 3.816 -3.332 1.00 0.00 C ATOM 23 C PHE A 3 8.724 4.938 -3.058 1.00 0.00 C ATOM 24 O PHE A 3 8.337 6.080 -2.807 1.00 0.00 O ATOM 25 CB PHE A 3 7.187 3.935 -4.759 1.00 0.00 C ATOM 26 CG PHE A 3 5.724 4.270 -4.821 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.769 3.267 -4.815 1.00 0.00 C ATOM 28 CD2 PHE A 3 5.305 5.589 -4.886 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.422 3.572 -4.872 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.959 5.900 -4.942 1.00 0.00 C ATOM 31 CZ PHE A 3 3.017 4.891 -4.936 1.00 0.00 C ATOM 0 H PHE A 3 6.417 4.778 -2.006 1.00 0.00 H new ATOM 0 HA PHE A 3 8.241 2.861 -3.224 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.750 4.703 -5.289 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.359 2.995 -5.283 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.080 2.234 -4.765 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.038 6.383 -4.893 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.687 2.780 -4.867 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.645 6.932 -4.990 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.965 5.132 -4.981 1.00 0.00 H new ATOM 41 N LEU A 4 10.008 4.604 -3.108 1.00 0.00 N ATOM 42 CA LEU A 4 11.063 5.582 -2.866 1.00 0.00 C ATOM 43 C LEU A 4 11.129 6.604 -3.996 1.00 0.00 C ATOM 44 O LEU A 4 11.471 6.270 -5.131 1.00 0.00 O ATOM 45 CB LEU A 4 12.414 4.880 -2.718 1.00 0.00 C ATOM 46 CG LEU A 4 13.649 5.729 -3.022 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.777 6.862 -2.016 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.903 4.867 -3.019 1.00 0.00 C ATOM 0 H LEU A 4 10.344 3.663 -3.314 1.00 0.00 H new ATOM 0 HA LEU A 4 10.831 6.107 -1.940 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.497 4.507 -1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.424 4.012 -3.377 1.00 0.00 H new ATOM 0 HG LEU A 4 13.533 6.163 -4.015 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.661 7.456 -2.247 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.891 7.495 -2.066 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.871 6.448 -1.012 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.772 5.488 -3.237 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.024 4.405 -2.039 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.812 4.090 -3.778 1.00 0.00 H new ATOM 60 N THR A 5 10.802 7.853 -3.679 1.00 0.00 N ATOM 61 CA THR A 5 10.825 8.924 -4.667 1.00 0.00 C ATOM 62 C THR A 5 12.069 9.790 -4.510 1.00 0.00 C ATOM 63 O THR A 5 12.732 9.758 -3.474 1.00 0.00 O ATOM 64 CB THR A 5 9.574 9.817 -4.557 1.00 0.00 C ATOM 65 OG1 THR A 5 9.061 9.778 -3.220 1.00 0.00 O ATOM 66 CG2 THR A 5 8.498 9.364 -5.532 1.00 0.00 C ATOM 0 H THR A 5 10.518 8.148 -2.745 1.00 0.00 H new ATOM 0 HA THR A 5 10.838 8.449 -5.648 1.00 0.00 H new ATOM 0 HB THR A 5 9.861 10.839 -4.806 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.491 10.560 -3.065 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.625 10.009 -5.436 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.882 9.422 -6.550 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.215 8.335 -5.309 1.00 0.00 H new ATOM 74 N ARG A 6 12.380 10.563 -5.545 1.00 0.00 N ATOM 75 CA ARG A 6 13.546 11.438 -5.522 1.00 0.00 C ATOM 76 C ARG A 6 13.224 12.756 -4.823 1.00 0.00 C ATOM 77 O ARG A 6 14.059 13.659 -4.761 1.00 0.00 O ATOM 78 CB ARG A 6 14.035 11.710 -6.946 1.00 0.00 C ATOM 79 CG ARG A 6 13.726 10.586 -7.921 1.00 0.00 C ATOM 80 CD ARG A 6 14.219 9.245 -7.399 1.00 0.00 C ATOM 81 NE ARG A 6 13.124 8.301 -7.197 1.00 0.00 N ATOM 82 CZ ARG A 6 12.642 7.518 -8.156 1.00 0.00 C ATOM 83 NH1 ARG A 6 13.156 7.567 -9.377 1.00 0.00 N ATOM 84 NH2 ARG A 6 11.644 6.684 -7.894 1.00 0.00 N ATOM 0 H ARG A 6 11.841 10.601 -6.410 1.00 0.00 H new ATOM 0 HA ARG A 6 14.335 10.934 -4.964 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.577 12.630 -7.309 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.112 11.876 -6.926 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.651 10.538 -8.093 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.194 10.798 -8.882 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.936 8.823 -8.103 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.747 9.394 -6.457 1.00 0.00 H new ATOM 0 HE ARG A 6 12.706 8.239 -6.269 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.923 8.207 -9.582 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.784 6.965 -10.111 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.246 6.644 -6.956 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.275 6.083 -8.631 1.00 0.00 H new ATOM 98 N LEU A 7 12.007 12.859 -4.299 1.00 0.00 N ATOM 99 CA LEU A 7 11.573 14.066 -3.604 1.00 0.00 C ATOM 100 C LEU A 7 11.992 14.031 -2.138 1.00 0.00 C ATOM 101 O LEU A 7 12.232 15.070 -1.525 1.00 0.00 O ATOM 102 CB LEU A 7 10.055 14.220 -3.709 1.00 0.00 C ATOM 103 CG LEU A 7 9.451 13.989 -5.094 1.00 0.00 C ATOM 104 CD1 LEU A 7 7.939 13.856 -5.002 1.00 0.00 C ATOM 105 CD2 LEU A 7 9.832 15.119 -6.038 1.00 0.00 C ATOM 0 H LEU A 7 11.304 12.121 -4.342 1.00 0.00 H new ATOM 0 HA LEU A 7 12.053 14.922 -4.079 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.590 13.523 -3.011 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.788 15.225 -3.381 1.00 0.00 H new ATOM 0 HG LEU A 7 9.853 13.058 -5.493 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.527 13.692 -5.998 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.686 13.011 -4.361 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.518 14.769 -4.581 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.393 14.937 -7.019 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.459 16.064 -5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.917 15.167 -6.129 1.00 0.00 H new ATOM 117 N GLY A 8 12.080 12.827 -1.581 1.00 0.00 N ATOM 118 CA GLY A 8 12.473 12.678 -0.192 1.00 0.00 C ATOM 119 C GLY A 8 12.662 11.228 0.206 1.00 0.00 C ATOM 120 O GLY A 8 13.780 10.791 0.479 1.00 0.00 O ATOM 0 H GLY A 8 11.886 11.952 -2.067 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.402 13.222 -0.020 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.715 13.131 0.447 1.00 0.00 H new ATOM 124 N THR A 9 11.565 10.478 0.240 1.00 0.00 N ATOM 125 CA THR A 9 11.614 9.069 0.610 1.00 0.00 C ATOM 126 C THR A 9 10.338 8.346 0.192 1.00 0.00 C ATOM 127 O THR A 9 9.519 8.890 -0.549 1.00 0.00 O ATOM 128 CB THR A 9 11.816 8.893 2.127 1.00 0.00 C ATOM 129 OG1 THR A 9 11.944 10.173 2.756 1.00 0.00 O ATOM 130 CG2 THR A 9 13.054 8.056 2.414 1.00 0.00 C ATOM 0 H THR A 9 10.632 10.823 0.016 1.00 0.00 H new ATOM 0 HA THR A 9 12.464 8.634 0.085 1.00 0.00 H new ATOM 0 HB THR A 9 10.945 8.376 2.530 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.071 10.052 3.720 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.176 7.945 3.491 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.942 7.072 1.958 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.932 8.550 1.998 1.00 0.00 H new ATOM 138 N TYR A 10 10.176 7.118 0.671 1.00 0.00 N ATOM 139 CA TYR A 10 9.000 6.319 0.346 1.00 0.00 C ATOM 140 C TYR A 10 7.725 7.143 0.494 1.00 0.00 C ATOM 141 O TYR A 10 7.457 7.710 1.554 1.00 0.00 O ATOM 142 CB TYR A 10 8.931 5.084 1.246 1.00 0.00 C ATOM 143 CG TYR A 10 9.388 3.813 0.566 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.718 2.613 0.771 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.489 3.812 -0.281 1.00 0.00 C ATOM 146 CE1 TYR A 10 9.132 1.449 0.153 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.909 2.653 -0.905 1.00 0.00 C ATOM 148 CZ TYR A 10 10.228 1.475 -0.685 1.00 0.00 C ATOM 149 OH TYR A 10 10.644 0.318 -1.303 1.00 0.00 O ATOM 0 H TYR A 10 10.844 6.654 1.286 1.00 0.00 H new ATOM 0 HA TYR A 10 9.085 5.998 -0.692 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.545 5.254 2.130 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.905 4.953 1.591 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.859 2.590 1.425 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.026 4.733 -0.455 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.601 0.524 0.325 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.766 2.670 -1.562 1.00 0.00 H new ATOM 0 HH TYR A 10 11.428 0.508 -1.860 1.00 0.00 H new ATOM 159 N VAL A 11 6.939 7.203 -0.576 1.00 0.00 N ATOM 160 CA VAL A 11 5.690 7.954 -0.566 1.00 0.00 C ATOM 161 C VAL A 11 4.550 7.134 -1.160 1.00 0.00 C ATOM 162 O VAL A 11 4.705 6.501 -2.205 1.00 0.00 O ATOM 163 CB VAL A 11 5.822 9.273 -1.351 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.314 9.006 -2.766 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.495 10.016 -1.371 1.00 0.00 C ATOM 0 H VAL A 11 7.145 6.740 -1.461 1.00 0.00 H new ATOM 0 HA VAL A 11 5.466 8.181 0.476 1.00 0.00 H new ATOM 0 HB VAL A 11 6.557 9.902 -0.849 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.401 9.949 -3.305 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.289 8.519 -2.727 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.605 8.358 -3.281 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.607 10.945 -1.930 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.737 9.395 -1.848 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.189 10.241 -0.349 1.00 0.00 H new ATOM 175 N CYS A 12 3.404 7.150 -0.488 1.00 0.00 N ATOM 176 CA CYS A 12 2.237 6.408 -0.948 1.00 0.00 C ATOM 177 C CYS A 12 0.969 7.244 -0.803 1.00 0.00 C ATOM 178 O CYS A 12 0.355 7.636 -1.796 1.00 0.00 O ATOM 179 CB CYS A 12 2.093 5.103 -0.161 1.00 0.00 C ATOM 180 SG CYS A 12 3.054 5.058 1.385 1.00 0.00 S ATOM 0 H CYS A 12 3.259 7.669 0.378 1.00 0.00 H new ATOM 0 HA CYS A 12 2.379 6.175 -2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.040 4.947 0.074 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.405 4.273 -0.795 1.00 0.00 H new