USER MOD reduce.3.24.130724 H: found=0, std=0, add=106, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 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 PHE N :NH3+ -140:sc= 0.056 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.853 -0.180 0.080 1.00 12.12 N ATOM 2 CA PHE A 1 2.560 -0.198 -1.195 1.00 2.12 C ATOM 3 C PHE A 1 1.612 -0.549 -2.338 1.00 3.21 C ATOM 4 O PHE A 1 0.449 -0.887 -2.114 1.00 2.13 O ATOM 5 CB PHE A 1 3.714 -1.202 -1.148 1.00 1.32 C ATOM 6 CG PHE A 1 3.429 -2.478 -1.887 1.00 0.21 C ATOM 7 CD1 PHE A 1 2.614 -3.450 -1.329 1.00 4.22 C ATOM 8 CD2 PHE A 1 3.975 -2.705 -3.140 1.00 21.22 C ATOM 9 CE1 PHE A 1 2.351 -4.625 -2.006 1.00 61.24 C ATOM 10 CE2 PHE A 1 3.715 -3.879 -3.822 1.00 40.44 C ATOM 11 CZ PHE A 1 2.901 -4.839 -3.255 1.00 61.42 C ATOM 0 H1 PHE A 1 2.194 0.617 0.655 1.00 12.12 H new ATOM 0 H2 PHE A 1 0.833 -0.073 -0.090 1.00 12.12 H new ATOM 0 H3 PHE A 1 2.028 -1.071 0.586 1.00 12.12 H new ATOM 0 HA PHE A 1 2.962 0.799 -1.373 1.00 2.12 H new ATOM 0 HB2 PHE A 1 4.606 -0.738 -1.570 1.00 1.32 H new ATOM 0 HB3 PHE A 1 3.939 -1.437 -0.108 1.00 1.32 H new ATOM 0 HD1 PHE A 1 2.180 -3.287 -0.354 1.00 4.22 H new ATOM 0 HD2 PHE A 1 4.611 -1.956 -3.589 1.00 21.22 H new ATOM 0 HE1 PHE A 1 1.716 -5.376 -1.559 1.00 61.24 H new ATOM 0 HE2 PHE A 1 4.148 -4.045 -4.797 1.00 40.44 H new ATOM 0 HZ PHE A 1 2.694 -5.756 -3.787 1.00 61.42 H new ATOM 21 N LEU A 2 2.117 -0.465 -3.564 1.00 22.42 N ATOM 22 CA LEU A 2 1.316 -0.773 -4.744 1.00 24.34 C ATOM 23 C LEU A 2 1.785 -2.070 -5.396 1.00 73.13 C ATOM 24 O LEU A 2 2.895 -2.165 -5.920 1.00 52.52 O ATOM 25 CB LEU A 2 1.394 0.375 -5.751 1.00 43.11 C ATOM 26 CG LEU A 2 0.249 1.388 -5.705 1.00 24.44 C ATOM 27 CD1 LEU A 2 0.729 2.757 -6.162 1.00 35.51 C ATOM 28 CD2 LEU A 2 -0.916 0.915 -6.561 1.00 61.43 C ATOM 0 H LEU A 2 3.077 -0.186 -3.767 1.00 22.42 H new ATOM 0 HA LEU A 2 0.281 -0.900 -4.428 1.00 24.34 H new ATOM 0 HB2 LEU A 2 2.331 0.909 -5.591 1.00 43.11 H new ATOM 0 HB3 LEU A 2 1.436 -0.050 -6.754 1.00 43.11 H new ATOM 0 HG LEU A 2 -0.095 1.472 -4.674 1.00 24.44 H new ATOM 0 HD11 LEU A 2 -0.099 3.465 -6.123 1.00 35.51 H new ATOM 0 HD12 LEU A 2 1.530 3.099 -5.507 1.00 35.51 H new ATOM 0 HD13 LEU A 2 1.100 2.690 -7.185 1.00 35.51 H new ATOM 0 HD21 LEU A 2 -1.721 1.648 -6.516 1.00 61.43 H new ATOM 0 HD22 LEU A 2 -0.586 0.801 -7.594 1.00 61.43 H new ATOM 0 HD23 LEU A 2 -1.277 -0.043 -6.187 1.00 61.43 H new ATOM 40 N PRO A 3 0.919 -3.094 -5.367 1.00 14.11 N ATOM 41 CA PRO A 3 1.220 -4.403 -5.954 1.00 4.04 C ATOM 42 C PRO A 3 1.267 -4.358 -7.477 1.00 64.51 C ATOM 43 O PRO A 3 1.502 -5.376 -8.131 1.00 52.52 O ATOM 44 CB PRO A 3 0.059 -5.280 -5.480 1.00 31.21 C ATOM 45 CG PRO A 3 -1.060 -4.328 -5.236 1.00 13.41 C ATOM 46 CD PRO A 3 -0.422 -3.052 -4.759 1.00 70.33 C ATOM 0 HA PRO A 3 2.200 -4.770 -5.651 1.00 4.04 H new ATOM 0 HB2 PRO A 3 -0.209 -6.022 -6.232 1.00 31.21 H new ATOM 0 HB3 PRO A 3 0.320 -5.825 -4.573 1.00 31.21 H new ATOM 0 HG2 PRO A 3 -1.635 -4.160 -6.147 1.00 13.41 H new ATOM 0 HG3 PRO A 3 -1.751 -4.721 -4.490 1.00 13.41 H new ATOM 0 HD2 PRO A 3 -0.983 -2.176 -5.084 1.00 70.33 H new ATOM 0 HD3 PRO A 3 -0.369 -3.011 -3.671 1.00 70.33 H new ATOM 54 N LEU A 4 1.044 -3.175 -8.037 1.00 13.31 N ATOM 55 CA LEU A 4 1.061 -2.997 -9.485 1.00 21.52 C ATOM 56 C LEU A 4 2.443 -2.565 -9.964 1.00 23.51 C ATOM 57 O LEU A 4 2.813 -2.799 -11.115 1.00 21.41 O ATOM 58 CB LEU A 4 0.017 -1.962 -9.904 1.00 53.42 C ATOM 59 CG LEU A 4 -1.417 -2.230 -9.446 1.00 31.52 C ATOM 60 CD1 LEU A 4 -2.364 -1.185 -10.015 1.00 32.44 C ATOM 61 CD2 LEU A 4 -1.855 -3.629 -9.856 1.00 63.00 C ATOM 0 H LEU A 4 0.849 -2.324 -7.510 1.00 13.31 H new ATOM 0 HA LEU A 4 0.819 -3.954 -9.947 1.00 21.52 H new ATOM 0 HB2 LEU A 4 0.324 -0.990 -9.519 1.00 53.42 H new ATOM 0 HB3 LEU A 4 0.022 -1.890 -10.992 1.00 53.42 H new ATOM 0 HG LEU A 4 -1.449 -2.165 -8.358 1.00 31.52 H new ATOM 0 HD11 LEU A 4 -3.380 -1.392 -9.678 1.00 32.44 H new ATOM 0 HD12 LEU A 4 -2.063 -0.195 -9.671 1.00 32.44 H new ATOM 0 HD13 LEU A 4 -2.329 -1.217 -11.104 1.00 32.44 H new ATOM 0 HD21 LEU A 4 -2.878 -3.803 -9.522 1.00 63.00 H new ATOM 0 HD22 LEU A 4 -1.807 -3.722 -10.941 1.00 63.00 H new ATOM 0 HD23 LEU A 4 -1.194 -4.366 -9.399 1.00 63.00 H new ATOM 73 N ILE A 5 3.203 -1.936 -9.073 1.00 74.43 N ATOM 74 CA ILE A 5 4.545 -1.475 -9.405 1.00 20.24 C ATOM 75 C ILE A 5 5.497 -2.650 -9.601 1.00 22.14 C ATOM 76 O ILE A 5 6.370 -2.617 -10.467 1.00 21.41 O ATOM 77 CB ILE A 5 5.108 -0.550 -8.310 1.00 44.41 C ATOM 78 CG1 ILE A 5 5.755 -1.376 -7.196 1.00 52.51 C ATOM 79 CG2 ILE A 5 4.008 0.338 -7.749 1.00 35.45 C ATOM 80 CD1 ILE A 5 6.169 -0.553 -5.996 1.00 53.42 C ATOM 0 H ILE A 5 2.912 -1.734 -8.116 1.00 74.43 H new ATOM 0 HA ILE A 5 4.466 -0.916 -10.337 1.00 20.24 H new ATOM 0 HB ILE A 5 5.872 0.089 -8.753 1.00 44.41 H new ATOM 0 HG12 ILE A 5 5.055 -2.147 -6.874 1.00 52.51 H new ATOM 0 HG13 ILE A 5 6.631 -1.887 -7.596 1.00 52.51 H new ATOM 0 HG21 ILE A 5 4.422 0.986 -6.976 1.00 35.45 H new ATOM 0 HG22 ILE A 5 3.590 0.949 -8.549 1.00 35.45 H new ATOM 0 HG23 ILE A 5 3.223 -0.283 -7.319 1.00 35.45 H new ATOM 0 HD11 ILE A 5 6.620 -1.204 -5.247 1.00 53.42 H new ATOM 0 HD12 ILE A 5 6.893 0.201 -6.304 1.00 53.42 H new ATOM 0 HD13 ILE A 5 5.293 -0.063 -5.571 1.00 53.42 H new ATOM 92 N GLY A 6 5.321 -3.689 -8.790 1.00 61.40 N ATOM 93 CA GLY A 6 6.171 -4.862 -8.891 1.00 53.54 C ATOM 94 C GLY A 6 5.729 -5.804 -9.993 1.00 62.13 C ATOM 95 O GLY A 6 6.465 -6.716 -10.371 1.00 51.01 O ATOM 0 H GLY A 6 4.605 -3.740 -8.065 1.00 61.40 H new ATOM 0 HA2 GLY A 6 7.198 -4.548 -9.076 1.00 53.54 H new ATOM 0 HA3 GLY A 6 6.167 -5.393 -7.939 1.00 53.54 H new ATOM 99 N ARG A 7 4.524 -5.585 -10.509 1.00 60.52 N ATOM 100 CA ARG A 7 3.984 -6.425 -11.572 1.00 44.43 C ATOM 101 C ARG A 7 4.141 -5.748 -12.931 1.00 75.11 C ATOM 102 O ARG A 7 4.337 -6.413 -13.948 1.00 44.14 O ATOM 103 CB ARG A 7 2.509 -6.731 -11.310 1.00 32.22 C ATOM 104 CG ARG A 7 1.702 -6.973 -12.575 1.00 44.43 C ATOM 105 CD ARG A 7 1.057 -5.691 -13.078 1.00 11.33 C ATOM 106 NE ARG A 7 -0.266 -5.931 -13.647 1.00 54.20 N ATOM 107 CZ ARG A 7 -1.320 -6.300 -12.927 1.00 71.24 C ATOM 108 NH1 ARG A 7 -1.206 -6.470 -11.617 1.00 63.45 N ATOM 109 NH2 ARG A 7 -2.491 -6.500 -13.518 1.00 15.41 N ATOM 0 H ARG A 7 3.903 -4.833 -10.209 1.00 60.52 H new ATOM 0 HA ARG A 7 4.545 -7.360 -11.583 1.00 44.43 H new ATOM 0 HB2 ARG A 7 2.437 -7.610 -10.670 1.00 32.22 H new ATOM 0 HB3 ARG A 7 2.067 -5.900 -10.761 1.00 32.22 H new ATOM 0 HG2 ARG A 7 2.351 -7.383 -13.349 1.00 44.43 H new ATOM 0 HG3 ARG A 7 0.930 -7.717 -12.379 1.00 44.43 H new ATOM 0 HD2 ARG A 7 0.975 -4.980 -12.256 1.00 11.33 H new ATOM 0 HD3 ARG A 7 1.698 -5.234 -13.832 1.00 11.33 H new ATOM 0 HE ARG A 7 -0.388 -5.809 -14.652 1.00 54.20 H new ATOM 0 HH11 ARG A 7 -0.307 -6.317 -11.159 1.00 63.45 H new ATOM 0 HH12 ARG A 7 -2.017 -6.753 -11.067 1.00 63.45 H new ATOM 0 HH21 ARG A 7 -2.582 -6.371 -14.526 1.00 15.41 H new ATOM 0 HH22 ARG A 7 -3.300 -6.783 -12.965 1.00 15.41 H new ATOM 123 N VAL A 8 4.051 -4.422 -12.940 1.00 53.10 N ATOM 124 CA VAL A 8 4.182 -3.655 -14.173 1.00 4.00 C ATOM 125 C VAL A 8 5.383 -4.125 -14.987 1.00 12.11 C ATOM 126 O VAL A 8 5.377 -4.060 -16.217 1.00 11.31 O ATOM 127 CB VAL A 8 4.329 -2.149 -13.884 1.00 64.24 C ATOM 128 CG1 VAL A 8 5.653 -1.865 -13.191 1.00 43.13 C ATOM 129 CG2 VAL A 8 4.208 -1.346 -15.171 1.00 25.32 C ATOM 0 H VAL A 8 3.888 -3.856 -12.107 1.00 53.10 H new ATOM 0 HA VAL A 8 3.270 -3.820 -14.747 1.00 4.00 H new ATOM 0 HB VAL A 8 3.524 -1.844 -13.215 1.00 64.24 H new ATOM 0 HG11 VAL A 8 5.739 -0.796 -12.995 1.00 43.13 H new ATOM 0 HG12 VAL A 8 5.695 -2.411 -12.249 1.00 43.13 H new ATOM 0 HG13 VAL A 8 6.475 -2.184 -13.832 1.00 43.13 H new ATOM 0 HG21 VAL A 8 4.314 -0.284 -14.949 1.00 25.32 H new ATOM 0 HG22 VAL A 8 4.991 -1.651 -15.865 1.00 25.32 H new ATOM 0 HG23 VAL A 8 3.232 -1.526 -15.622 1.00 25.32 H new ATOM 139 N LEU A 9 6.412 -4.599 -14.293 1.00 73.12 N ATOM 140 CA LEU A 9 7.621 -5.081 -14.951 1.00 71.53 C ATOM 141 C LEU A 9 7.284 -6.118 -16.018 1.00 54.14 C ATOM 142 O LEU A 9 7.835 -6.093 -17.119 1.00 3.14 O ATOM 143 CB LEU A 9 8.579 -5.685 -13.923 1.00 11.02 C ATOM 144 CG LEU A 9 9.246 -4.696 -12.966 1.00 64.32 C ATOM 145 CD1 LEU A 9 8.493 -4.639 -11.646 1.00 63.42 C ATOM 146 CD2 LEU A 9 10.702 -5.077 -12.736 1.00 13.20 C ATOM 0 H LEU A 9 6.433 -4.660 -13.275 1.00 73.12 H new ATOM 0 HA LEU A 9 8.104 -4.232 -15.435 1.00 71.53 H new ATOM 0 HB2 LEU A 9 8.031 -6.418 -13.332 1.00 11.02 H new ATOM 0 HB3 LEU A 9 9.360 -6.226 -14.457 1.00 11.02 H new ATOM 0 HG LEU A 9 9.217 -3.705 -13.419 1.00 64.32 H new ATOM 0 HD11 LEU A 9 8.982 -3.930 -10.978 1.00 63.42 H new ATOM 0 HD12 LEU A 9 7.467 -4.319 -11.826 1.00 63.42 H new ATOM 0 HD13 LEU A 9 8.489 -5.627 -11.186 1.00 63.42 H new ATOM 0 HD21 LEU A 9 11.161 -4.363 -12.053 1.00 13.20 H new ATOM 0 HD22 LEU A 9 10.753 -6.077 -12.304 1.00 13.20 H new ATOM 0 HD23 LEU A 9 11.236 -5.065 -13.686 1.00 13.20 H new ATOM 158 N SER A 10 6.373 -7.027 -15.686 1.00 54.12 N ATOM 159 CA SER A 10 5.962 -8.073 -16.615 1.00 64.24 C ATOM 160 C SER A 10 4.604 -7.752 -17.230 1.00 54.41 C ATOM 161 O SER A 10 4.314 -8.140 -18.361 1.00 35.22 O ATOM 162 CB SER A 10 5.905 -9.425 -15.901 1.00 52.13 C ATOM 163 OG SER A 10 6.349 -10.469 -16.750 1.00 33.41 O ATOM 0 H SER A 10 5.905 -7.060 -14.780 1.00 54.12 H new ATOM 0 HA SER A 10 6.700 -8.124 -17.415 1.00 64.24 H new ATOM 0 HB2 SER A 10 6.524 -9.393 -15.005 1.00 52.13 H new ATOM 0 HB3 SER A 10 4.884 -9.626 -15.576 1.00 52.13 H new ATOM 0 HG SER A 10 6.305 -11.322 -16.270 1.00 33.41 H new ATOM 169 N GLY A 11 3.773 -7.038 -16.475 1.00 63.23 N ATOM 170 CA GLY A 11 2.455 -6.676 -16.961 1.00 53.03 C ATOM 171 C GLY A 11 2.513 -5.730 -18.144 1.00 75.13 C ATOM 172 O GLY A 11 1.557 -5.631 -18.915 1.00 44.22 O ATOM 0 H GLY A 11 3.990 -6.704 -15.536 1.00 63.23 H new ATOM 0 HA2 GLY A 11 1.916 -7.579 -17.248 1.00 53.03 H new ATOM 0 HA3 GLY A 11 1.889 -6.210 -16.154 1.00 53.03 H new ATOM 176 N ILE A 12 3.634 -5.033 -18.288 1.00 3.42 N ATOM 177 CA ILE A 12 3.812 -4.090 -19.385 1.00 51.40 C ATOM 178 C ILE A 12 4.409 -4.776 -20.609 1.00 30.23 C ATOM 179 O ILE A 12 4.169 -4.364 -21.744 1.00 74.45 O ATOM 180 CB ILE A 12 4.719 -2.914 -18.976 1.00 62.30 C ATOM 181 CG1 ILE A 12 4.577 -1.761 -19.972 1.00 33.15 C ATOM 182 CG2 ILE A 12 6.168 -3.369 -18.888 1.00 62.41 C ATOM 183 CD1 ILE A 12 3.925 -0.530 -19.381 1.00 64.11 C ATOM 0 H ILE A 12 4.433 -5.103 -17.658 1.00 3.42 H new ATOM 0 HA ILE A 12 2.823 -3.706 -19.633 1.00 51.40 H new ATOM 0 HB ILE A 12 4.409 -2.560 -17.993 1.00 62.30 H new ATOM 0 HG12 ILE A 12 5.564 -1.494 -20.350 1.00 33.15 H new ATOM 0 HG13 ILE A 12 3.990 -2.099 -20.826 1.00 33.15 H new ATOM 0 HG21 ILE A 12 6.797 -2.527 -18.598 1.00 62.41 H new ATOM 0 HG22 ILE A 12 6.256 -4.161 -18.144 1.00 62.41 H new ATOM 0 HG23 ILE A 12 6.491 -3.745 -19.859 1.00 62.41 H new ATOM 0 HD11 ILE A 12 3.857 0.247 -20.143 1.00 64.11 H new ATOM 0 HD12 ILE A 12 2.925 -0.782 -19.029 1.00 64.11 H new ATOM 0 HD13 ILE A 12 4.523 -0.167 -18.545 1.00 64.11 H new