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= -1.23 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.286 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 4.012 1.734 -0.942 1.00 0.00 N ATOM 12 CA CYS A 2 4.857 2.921 -0.995 1.00 0.00 C ATOM 13 C CYS A 2 5.983 2.743 -2.010 1.00 0.00 C ATOM 14 O CYS A 2 6.255 1.630 -2.462 1.00 0.00 O ATOM 15 CB CYS A 2 5.443 3.219 0.386 1.00 0.00 C ATOM 16 SG CYS A 2 4.192 3.533 1.673 1.00 0.00 S ATOM 0 HA CYS A 2 4.238 3.762 -1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.063 2.378 0.695 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.098 4.087 0.311 1.00 0.00 H new ATOM 21 N PHE A 3 6.635 3.845 -2.362 1.00 0.00 N ATOM 22 CA PHE A 3 7.731 3.811 -3.323 1.00 0.00 C ATOM 23 C PHE A 3 8.727 4.935 -3.052 1.00 0.00 C ATOM 24 O PHE A 3 8.340 6.077 -2.801 1.00 0.00 O ATOM 25 CB PHE A 3 7.191 3.927 -4.750 1.00 0.00 C ATOM 26 CG PHE A 3 5.728 4.261 -4.811 1.00 0.00 C ATOM 27 CD1 PHE A 3 5.306 5.579 -4.875 1.00 0.00 C ATOM 28 CD2 PHE A 3 4.774 3.256 -4.804 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.961 5.890 -4.932 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.427 3.561 -4.861 1.00 0.00 C ATOM 31 CZ PHE A 3 3.020 4.879 -4.924 1.00 0.00 C ATOM 0 H PHE A 3 6.424 4.773 -1.996 1.00 0.00 H new ATOM 0 HA PHE A 3 8.247 2.857 -3.214 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.753 4.695 -5.282 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.363 2.986 -5.273 1.00 0.00 H new ATOM 0 HD1 PHE A 3 6.038 6.373 -4.880 1.00 0.00 H new ATOM 0 HD2 PHE A 3 5.086 2.223 -4.753 1.00 0.00 H new ATOM 0 HE1 PHE A 3 3.646 6.922 -4.983 1.00 0.00 H new ATOM 0 HE2 PHE A 3 2.693 2.769 -4.856 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.968 5.119 -4.967 1.00 0.00 H new ATOM 41 N LEU A 4 10.013 4.603 -3.103 1.00 0.00 N ATOM 42 CA LEU A 4 11.066 5.583 -2.862 1.00 0.00 C ATOM 43 C LEU A 4 11.129 6.604 -3.994 1.00 0.00 C ATOM 44 O LEU A 4 11.468 6.270 -5.129 1.00 0.00 O ATOM 45 CB LEU A 4 12.418 4.883 -2.717 1.00 0.00 C ATOM 46 CG LEU A 4 13.651 5.733 -3.024 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.780 6.869 -2.020 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.907 4.873 -3.022 1.00 0.00 C ATOM 0 H LEU A 4 10.351 3.663 -3.309 1.00 0.00 H new ATOM 0 HA LEU A 4 10.834 6.108 -1.935 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.504 4.510 -1.696 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.427 4.014 -3.376 1.00 0.00 H new ATOM 0 HG LEU A 4 13.532 6.165 -4.018 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.663 7.463 -2.254 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.894 7.501 -2.070 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.876 6.457 -1.015 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.774 5.495 -3.242 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.031 4.412 -2.042 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.817 4.095 -3.780 1.00 0.00 H new ATOM 60 N THR A 5 10.801 7.853 -3.676 1.00 0.00 N ATOM 61 CA THR A 5 10.821 8.923 -4.665 1.00 0.00 C ATOM 62 C THR A 5 12.064 9.791 -4.511 1.00 0.00 C ATOM 63 O THR A 5 12.729 9.763 -3.475 1.00 0.00 O ATOM 64 CB THR A 5 9.569 9.815 -4.552 1.00 0.00 C ATOM 65 OG1 THR A 5 9.060 9.778 -3.215 1.00 0.00 O ATOM 66 CG2 THR A 5 8.491 9.359 -5.524 1.00 0.00 C ATOM 0 H THR A 5 10.518 8.148 -2.741 1.00 0.00 H new ATOM 0 HA THR A 5 10.833 8.447 -5.646 1.00 0.00 H new ATOM 0 HB THR A 5 9.854 10.837 -4.803 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.489 10.560 -3.060 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.617 10.003 -5.426 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.872 9.417 -6.543 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.210 8.330 -5.299 1.00 0.00 H new ATOM 74 N ARG A 6 12.374 10.563 -5.548 1.00 0.00 N ATOM 75 CA ARG A 6 13.539 11.439 -5.527 1.00 0.00 C ATOM 76 C ARG A 6 13.216 12.756 -4.828 1.00 0.00 C ATOM 77 O ARG A 6 14.052 13.660 -4.766 1.00 0.00 O ATOM 78 CB ARG A 6 14.024 11.711 -6.952 1.00 0.00 C ATOM 79 CG ARG A 6 13.716 10.585 -7.926 1.00 0.00 C ATOM 80 CD ARG A 6 14.211 9.246 -7.404 1.00 0.00 C ATOM 81 NE ARG A 6 13.117 8.300 -7.199 1.00 0.00 N ATOM 82 CZ ARG A 6 12.635 7.516 -8.157 1.00 0.00 C ATOM 83 NH1 ARG A 6 13.147 7.564 -9.379 1.00 0.00 N ATOM 84 NH2 ARG A 6 11.638 6.680 -7.893 1.00 0.00 N ATOM 0 H ARG A 6 11.834 10.599 -6.413 1.00 0.00 H new ATOM 0 HA ARG A 6 14.330 10.937 -4.971 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.563 12.630 -7.314 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.101 11.880 -6.934 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.641 10.535 -8.098 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.183 10.797 -8.888 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.927 8.824 -8.109 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.741 9.397 -6.463 1.00 0.00 H new ATOM 0 HE ARG A 6 12.701 8.238 -6.270 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.913 8.204 -9.586 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.774 6.961 -10.112 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.242 6.639 -6.954 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.268 6.078 -8.629 1.00 0.00 H new ATOM 98 N LEU A 7 12.000 12.859 -4.304 1.00 0.00 N ATOM 99 CA LEU A 7 11.566 14.067 -3.609 1.00 0.00 C ATOM 100 C LEU A 7 11.988 14.033 -2.144 1.00 0.00 C ATOM 101 O LEU A 7 12.225 15.074 -1.532 1.00 0.00 O ATOM 102 CB LEU A 7 10.048 14.219 -3.711 1.00 0.00 C ATOM 103 CG LEU A 7 9.441 13.988 -5.096 1.00 0.00 C ATOM 104 CD1 LEU A 7 7.925 14.088 -5.038 1.00 0.00 C ATOM 105 CD2 LEU A 7 10.006 14.983 -6.099 1.00 0.00 C ATOM 0 H LEU A 7 11.297 12.121 -4.347 1.00 0.00 H new ATOM 0 HA LEU A 7 12.044 14.923 -4.086 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.585 13.521 -3.013 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.781 15.223 -3.382 1.00 0.00 H new ATOM 0 HG LEU A 7 9.705 12.983 -5.424 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.511 13.921 -6.032 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.537 13.335 -4.352 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.639 15.080 -4.688 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.563 14.804 -7.079 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.773 15.998 -5.776 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.087 14.862 -6.162 1.00 0.00 H new ATOM 117 N GLY A 8 12.082 12.829 -1.587 1.00 0.00 N ATOM 118 CA GLY A 8 12.477 12.683 -0.199 1.00 0.00 C ATOM 119 C GLY A 8 12.667 11.232 0.200 1.00 0.00 C ATOM 120 O GLY A 8 13.787 10.796 0.471 1.00 0.00 O ATOM 0 H GLY A 8 11.892 11.953 -2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.406 13.228 -0.029 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.720 13.136 0.441 1.00 0.00 H new ATOM 124 N THR A 9 11.571 10.482 0.238 1.00 0.00 N ATOM 125 CA THR A 9 11.621 9.074 0.609 1.00 0.00 C ATOM 126 C THR A 9 10.345 8.350 0.193 1.00 0.00 C ATOM 127 O THR A 9 9.526 8.892 -0.549 1.00 0.00 O ATOM 128 CB THR A 9 11.824 8.899 2.126 1.00 0.00 C ATOM 129 OG1 THR A 9 11.951 10.180 2.754 1.00 0.00 O ATOM 130 CG2 THR A 9 13.062 8.063 2.413 1.00 0.00 C ATOM 0 H THR A 9 10.637 10.827 0.016 1.00 0.00 H new ATOM 0 HA THR A 9 12.471 8.639 0.083 1.00 0.00 H new ATOM 0 HB THR A 9 10.954 8.381 2.530 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.078 10.060 3.718 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.185 7.953 3.490 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.950 7.079 1.958 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.940 8.557 1.996 1.00 0.00 H new ATOM 138 N TYR A 10 10.184 7.122 0.674 1.00 0.00 N ATOM 139 CA TYR A 10 9.008 6.323 0.350 1.00 0.00 C ATOM 140 C TYR A 10 7.732 7.146 0.498 1.00 0.00 C ATOM 141 O TYR A 10 7.468 7.718 1.556 1.00 0.00 O ATOM 142 CB TYR A 10 8.940 5.089 1.251 1.00 0.00 C ATOM 143 CG TYR A 10 9.398 3.817 0.572 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.729 2.617 0.778 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.499 3.816 -0.276 1.00 0.00 C ATOM 146 CE1 TYR A 10 9.143 1.453 0.161 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.919 2.657 -0.899 1.00 0.00 C ATOM 148 CZ TYR A 10 10.239 1.478 -0.677 1.00 0.00 C ATOM 149 OH TYR A 10 10.656 0.321 -1.295 1.00 0.00 O ATOM 0 H TYR A 10 10.853 6.659 1.289 1.00 0.00 H new ATOM 0 HA TYR A 10 9.093 6.002 -0.688 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.554 5.261 2.135 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.914 4.958 1.596 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.870 2.594 1.432 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.035 4.737 -0.451 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.612 0.528 0.333 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.776 2.674 -1.557 1.00 0.00 H new ATOM 0 HH TYR A 10 11.440 0.512 -1.852 1.00 0.00 H new ATOM 159 N VAL A 11 6.942 7.199 -0.569 1.00 0.00 N ATOM 160 CA VAL A 11 5.692 7.950 -0.559 1.00 0.00 C ATOM 161 C VAL A 11 4.553 7.128 -1.152 1.00 0.00 C ATOM 162 O VAL A 11 4.708 6.494 -2.196 1.00 0.00 O ATOM 163 CB VAL A 11 5.823 9.268 -1.344 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.314 9.001 -2.759 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.495 10.010 -1.364 1.00 0.00 C ATOM 0 H VAL A 11 7.145 6.731 -1.452 1.00 0.00 H new ATOM 0 HA VAL A 11 5.467 8.178 0.483 1.00 0.00 H new ATOM 0 HB VAL A 11 6.558 9.897 -0.842 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.400 9.944 -3.298 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.289 8.515 -2.720 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.605 8.352 -3.274 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.606 10.939 -1.923 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.738 9.388 -1.841 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.189 10.235 -0.342 1.00 0.00 H new ATOM 175 N CYS A 12 3.407 7.143 -0.479 1.00 0.00 N ATOM 176 CA CYS A 12 2.240 6.400 -0.938 1.00 0.00 C ATOM 177 C CYS A 12 0.972 7.236 -0.794 1.00 0.00 C ATOM 178 O CYS A 12 0.498 7.834 -1.760 1.00 0.00 O ATOM 179 CB CYS A 12 2.098 5.096 -0.151 1.00 0.00 C ATOM 180 SG CYS A 12 3.058 5.053 1.397 1.00 0.00 S ATOM 0 H CYS A 12 3.262 7.662 0.387 1.00 0.00 H new ATOM 0 HA CYS A 12 2.381 6.166 -1.993 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.045 4.938 0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.412 4.266 -0.784 1.00 0.00 H new