USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 31:sc= -1.14 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.147 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.508 -0.013 0.016 1.00 0.00 N ATOM 2 CA ALA A 1 2.065 0.066 -1.329 1.00 0.00 C ATOM 3 C ALA A 1 2.738 1.414 -1.566 1.00 0.00 C ATOM 4 O ALA A 1 2.214 2.263 -2.287 1.00 0.00 O ATOM 5 CB ALA A 1 0.977 -0.172 -2.366 1.00 0.00 C ATOM 0 H1 ALA A 1 1.056 -0.940 0.151 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.269 0.106 0.715 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.801 0.739 0.144 1.00 0.00 H new ATOM 0 HA ALA A 1 2.822 -0.712 -1.428 1.00 0.00 H new ATOM 0 HB1 ALA A 1 1.407 -0.110 -3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 1 0.544 -1.161 -2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.200 0.585 -2.258 1.00 0.00 H new ATOM 11 N CYS A 2 3.903 1.604 -0.955 1.00 0.00 N ATOM 12 CA CYS A 2 4.648 2.848 -1.098 1.00 0.00 C ATOM 13 C CYS A 2 5.777 2.692 -2.113 1.00 0.00 C ATOM 14 O CYS A 2 6.057 1.589 -2.582 1.00 0.00 O ATOM 15 CB CYS A 2 5.219 3.284 0.253 1.00 0.00 C ATOM 16 SG CYS A 2 3.955 3.600 1.526 1.00 0.00 S ATOM 0 H CYS A 2 4.351 0.911 -0.356 1.00 0.00 H new ATOM 0 HA CYS A 2 3.961 3.614 -1.459 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.899 2.512 0.614 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.810 4.188 0.111 1.00 0.00 H new ATOM 21 N PHE A 3 6.423 3.805 -2.447 1.00 0.00 N ATOM 22 CA PHE A 3 7.521 3.793 -3.406 1.00 0.00 C ATOM 23 C PHE A 3 8.516 4.910 -3.108 1.00 0.00 C ATOM 24 O PHE A 3 8.128 6.024 -2.751 1.00 0.00 O ATOM 25 CB PHE A 3 6.983 3.941 -4.831 1.00 0.00 C ATOM 26 CG PHE A 3 5.547 4.375 -4.888 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.524 3.442 -4.836 1.00 0.00 C ATOM 28 CD2 PHE A 3 5.219 5.718 -4.994 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.201 3.839 -4.887 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.898 6.120 -5.045 1.00 0.00 C ATOM 31 CZ PHE A 3 2.888 5.180 -4.993 1.00 0.00 C ATOM 0 H PHE A 3 6.205 4.726 -2.067 1.00 0.00 H new ATOM 0 HA PHE A 3 8.037 2.837 -3.317 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.595 4.666 -5.368 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.087 2.989 -5.351 1.00 0.00 H new ATOM 0 HD1 PHE A 3 4.763 2.392 -4.755 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.005 6.458 -5.037 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.413 3.102 -4.844 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.656 7.169 -5.126 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.855 5.493 -5.035 1.00 0.00 H new ATOM 41 N LEU A 4 9.801 4.605 -3.255 1.00 0.00 N ATOM 42 CA LEU A 4 10.853 5.583 -3.001 1.00 0.00 C ATOM 43 C LEU A 4 10.853 6.673 -4.068 1.00 0.00 C ATOM 44 O LEU A 4 10.888 6.386 -5.265 1.00 0.00 O ATOM 45 CB LEU A 4 12.218 4.893 -2.961 1.00 0.00 C ATOM 46 CG LEU A 4 13.423 5.769 -3.308 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.598 6.869 -2.272 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.684 4.924 -3.410 1.00 0.00 C ATOM 0 H LEU A 4 10.139 3.689 -3.549 1.00 0.00 H new ATOM 0 HA LEU A 4 10.658 6.047 -2.034 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.367 4.484 -1.962 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.197 4.049 -3.651 1.00 0.00 H new ATOM 0 HG LEU A 4 13.243 6.235 -4.277 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.460 7.482 -2.535 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.703 7.491 -2.247 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.756 6.422 -1.290 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.531 5.563 -3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.869 4.430 -2.456 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.557 4.173 -4.189 1.00 0.00 H new ATOM 60 N THR A 5 10.814 7.927 -3.626 1.00 0.00 N ATOM 61 CA THR A 5 10.810 9.060 -4.542 1.00 0.00 C ATOM 62 C THR A 5 12.038 9.939 -4.334 1.00 0.00 C ATOM 63 O THR A 5 12.539 10.068 -3.217 1.00 0.00 O ATOM 64 CB THR A 5 9.543 9.918 -4.368 1.00 0.00 C ATOM 65 OG1 THR A 5 9.159 9.952 -2.989 1.00 0.00 O ATOM 66 CG2 THR A 5 8.398 9.368 -5.205 1.00 0.00 C ATOM 0 H THR A 5 10.785 8.183 -2.639 1.00 0.00 H new ATOM 0 HA THR A 5 10.827 8.650 -5.552 1.00 0.00 H new ATOM 0 HB THR A 5 9.767 10.929 -4.707 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.958 9.887 -2.425 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.514 9.990 -5.066 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.682 9.371 -6.257 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.176 8.348 -4.892 1.00 0.00 H new ATOM 74 N ARG A 6 12.518 10.543 -5.416 1.00 0.00 N ATOM 75 CA ARG A 6 13.688 11.411 -5.351 1.00 0.00 C ATOM 76 C ARG A 6 13.365 12.705 -4.611 1.00 0.00 C ATOM 77 O ARG A 6 14.256 13.502 -4.313 1.00 0.00 O ATOM 78 CB ARG A 6 14.192 11.728 -6.760 1.00 0.00 C ATOM 79 CG ARG A 6 14.714 10.513 -7.509 1.00 0.00 C ATOM 80 CD ARG A 6 13.587 9.747 -8.183 1.00 0.00 C ATOM 81 NE ARG A 6 13.201 8.561 -7.423 1.00 0.00 N ATOM 82 CZ ARG A 6 13.861 7.409 -7.473 1.00 0.00 C ATOM 83 NH1 ARG A 6 14.934 7.289 -8.242 1.00 0.00 N ATOM 84 NH2 ARG A 6 13.448 6.374 -6.752 1.00 0.00 N ATOM 0 H ARG A 6 12.115 10.447 -6.348 1.00 0.00 H new ATOM 0 HA ARG A 6 14.470 10.885 -4.802 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.381 12.177 -7.334 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.986 12.472 -6.694 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.439 10.830 -8.259 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.239 9.855 -6.816 1.00 0.00 H new ATOM 0 HD2 ARG A 6 12.723 10.401 -8.299 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.898 9.450 -9.185 1.00 0.00 H new ATOM 0 HE ARG A 6 12.380 8.620 -6.821 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.255 8.082 -8.797 1.00 0.00 H new ATOM 0 HH12 ARG A 6 15.439 6.403 -8.278 1.00 0.00 H new ATOM 0 HH21 ARG A 6 12.623 6.462 -6.159 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.956 5.490 -6.791 1.00 0.00 H new ATOM 98 N LEU A 7 12.085 12.910 -4.318 1.00 0.00 N ATOM 99 CA LEU A 7 11.644 14.108 -3.613 1.00 0.00 C ATOM 100 C LEU A 7 12.071 14.067 -2.149 1.00 0.00 C ATOM 101 O LEU A 7 12.279 15.106 -1.524 1.00 0.00 O ATOM 102 CB LEU A 7 10.124 14.249 -3.709 1.00 0.00 C ATOM 103 CG LEU A 7 9.587 15.677 -3.815 1.00 0.00 C ATOM 104 CD1 LEU A 7 9.951 16.477 -2.574 1.00 0.00 C ATOM 105 CD2 LEU A 7 10.124 16.357 -5.066 1.00 0.00 C ATOM 0 H LEU A 7 11.335 12.262 -4.558 1.00 0.00 H new ATOM 0 HA LEU A 7 12.114 14.971 -4.085 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.781 13.688 -4.579 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.680 13.779 -2.831 1.00 0.00 H new ATOM 0 HG LEU A 7 8.500 15.632 -3.888 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.561 17.491 -2.667 1.00 0.00 H new ATOM 0 HD12 LEU A 7 9.518 16.001 -1.694 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.035 16.514 -2.470 1.00 0.00 H new ATOM 0 HD21 LEU A 7 9.732 17.372 -5.125 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.213 16.391 -5.023 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.813 15.796 -5.947 1.00 0.00 H new ATOM 117 N GLY A 8 12.201 12.859 -1.609 1.00 0.00 N ATOM 118 CA GLY A 8 12.605 12.705 -0.224 1.00 0.00 C ATOM 119 C GLY A 8 12.768 11.252 0.174 1.00 0.00 C ATOM 120 O GLY A 8 13.883 10.784 0.405 1.00 0.00 O ATOM 0 H GLY A 8 12.034 11.984 -2.106 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.546 13.230 -0.063 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.863 13.174 0.422 1.00 0.00 H new ATOM 124 N THR A 9 11.652 10.533 0.257 1.00 0.00 N ATOM 125 CA THR A 9 11.675 9.126 0.633 1.00 0.00 C ATOM 126 C THR A 9 10.402 8.416 0.186 1.00 0.00 C ATOM 127 O THR A 9 9.599 8.974 -0.562 1.00 0.00 O ATOM 128 CB THR A 9 11.838 8.953 2.155 1.00 0.00 C ATOM 129 OG1 THR A 9 11.912 10.236 2.788 1.00 0.00 O ATOM 130 CG2 THR A 9 13.088 8.149 2.478 1.00 0.00 C ATOM 0 H THR A 9 10.721 10.904 0.068 1.00 0.00 H new ATOM 0 HA THR A 9 12.533 8.679 0.130 1.00 0.00 H new ATOM 0 HB THR A 9 10.971 8.411 2.532 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.014 10.118 3.756 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.182 8.040 3.559 1.00 0.00 H new ATOM 0 HG22 THR A 9 13.015 7.163 2.019 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.964 8.667 2.088 1.00 0.00 H new ATOM 138 N TYR A 10 10.223 7.184 0.650 1.00 0.00 N ATOM 139 CA TYR A 10 9.048 6.397 0.296 1.00 0.00 C ATOM 140 C TYR A 10 7.773 7.220 0.457 1.00 0.00 C ATOM 141 O TYR A 10 7.536 7.820 1.505 1.00 0.00 O ATOM 142 CB TYR A 10 8.970 5.140 1.164 1.00 0.00 C ATOM 143 CG TYR A 10 9.337 3.872 0.427 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.595 2.709 0.591 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.428 3.836 -0.434 1.00 0.00 C ATOM 146 CE1 TYR A 10 8.927 1.548 -0.079 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.767 2.680 -1.110 1.00 0.00 C ATOM 148 CZ TYR A 10 10.014 1.539 -0.929 1.00 0.00 C ATOM 149 OH TYR A 10 10.349 0.385 -1.599 1.00 0.00 O ATOM 0 H TYR A 10 10.877 6.709 1.272 1.00 0.00 H new ATOM 0 HA TYR A 10 9.140 6.103 -0.750 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.634 5.258 2.020 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.958 5.042 1.557 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.743 2.713 1.255 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.021 4.727 -0.577 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.340 0.653 0.061 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.617 2.670 -1.776 1.00 0.00 H new ATOM 0 HH TYR A 10 11.138 0.548 -2.157 1.00 0.00 H new ATOM 159 N VAL A 11 6.954 7.242 -0.590 1.00 0.00 N ATOM 160 CA VAL A 11 5.702 7.988 -0.566 1.00 0.00 C ATOM 161 C VAL A 11 4.577 7.195 -1.219 1.00 0.00 C ATOM 162 O VAL A 11 4.772 6.557 -2.254 1.00 0.00 O ATOM 163 CB VAL A 11 5.843 9.344 -1.283 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.394 9.150 -2.688 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.506 10.068 -1.321 1.00 0.00 C ATOM 0 H VAL A 11 7.136 6.751 -1.466 1.00 0.00 H new ATOM 0 HA VAL A 11 5.458 8.163 0.482 1.00 0.00 H new ATOM 0 HB VAL A 11 6.548 9.960 -0.724 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.487 10.119 -3.179 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.374 8.676 -2.632 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.716 8.516 -3.260 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.624 11.024 -1.831 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.777 9.459 -1.856 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.157 10.241 -0.303 1.00 0.00 H new ATOM 175 N CYS A 12 3.397 7.239 -0.609 1.00 0.00 N ATOM 176 CA CYS A 12 2.239 6.524 -1.130 1.00 0.00 C ATOM 177 C CYS A 12 1.001 7.416 -1.123 1.00 0.00 C ATOM 178 O CYS A 12 1.107 8.642 -1.074 1.00 0.00 O ATOM 179 CB CYS A 12 1.977 5.263 -0.305 1.00 0.00 C ATOM 180 SG CYS A 12 2.903 5.195 1.263 1.00 0.00 S ATOM 0 H CYS A 12 3.218 7.763 0.248 1.00 0.00 H new ATOM 0 HA CYS A 12 2.454 6.238 -2.160 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.911 5.199 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.234 4.390 -0.904 1.00 0.00 H new TER 185 CYS A 12