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+ -137:sc= 0.0655 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.654 0.052 0.028 1.00 73.24 N ATOM 2 CA PHE A 1 2.349 0.061 -1.254 1.00 60.12 C ATOM 3 C PHE A 1 1.426 -0.404 -2.377 1.00 11.51 C ATOM 4 O PHE A 1 0.300 -0.838 -2.131 1.00 13.41 O ATOM 5 CB PHE A 1 3.587 -0.836 -1.193 1.00 44.30 C ATOM 6 CG PHE A 1 3.411 -2.151 -1.897 1.00 13.31 C ATOM 7 CD1 PHE A 1 2.689 -3.176 -1.307 1.00 11.21 C ATOM 8 CD2 PHE A 1 3.966 -2.362 -3.149 1.00 12.33 C ATOM 9 CE1 PHE A 1 2.526 -4.387 -1.952 1.00 74.01 C ATOM 10 CE2 PHE A 1 3.805 -3.571 -3.799 1.00 45.20 C ATOM 11 CZ PHE A 1 3.083 -4.584 -3.200 1.00 64.42 C ATOM 0 H1 PHE A 1 1.888 0.917 0.556 1.00 73.24 H new ATOM 0 H2 PHE A 1 0.627 0.012 -0.134 1.00 73.24 H new ATOM 0 H3 PHE A 1 1.950 -0.780 0.578 1.00 73.24 H new ATOM 0 HA PHE A 1 2.660 1.085 -1.463 1.00 60.12 H new ATOM 0 HB2 PHE A 1 4.431 -0.307 -1.635 1.00 44.30 H new ATOM 0 HB3 PHE A 1 3.839 -1.023 -0.149 1.00 44.30 H new ATOM 0 HD1 PHE A 1 2.249 -3.027 -0.332 1.00 11.21 H new ATOM 0 HD2 PHE A 1 4.531 -1.573 -3.622 1.00 12.33 H new ATOM 0 HE1 PHE A 1 1.963 -5.179 -1.480 1.00 74.01 H new ATOM 0 HE2 PHE A 1 4.243 -3.723 -4.774 1.00 45.20 H new ATOM 0 HZ PHE A 1 2.954 -5.529 -3.707 1.00 64.42 H new ATOM 21 N LEU A 2 1.910 -0.309 -3.610 1.00 45.32 N ATOM 22 CA LEU A 2 1.130 -0.718 -4.773 1.00 32.35 C ATOM 23 C LEU A 2 1.707 -1.984 -5.398 1.00 21.25 C ATOM 24 O LEU A 2 2.817 -1.993 -5.930 1.00 3.33 O ATOM 25 CB LEU A 2 1.094 0.406 -5.809 1.00 64.35 C ATOM 26 CG LEU A 2 -0.134 1.315 -5.772 1.00 12.34 C ATOM 27 CD1 LEU A 2 -0.039 2.293 -4.610 1.00 70.25 C ATOM 28 CD2 LEU A 2 -0.286 2.062 -7.089 1.00 4.22 C ATOM 0 H LEU A 2 2.840 0.048 -3.831 1.00 45.32 H new ATOM 0 HA LEU A 2 0.114 -0.930 -4.441 1.00 32.35 H new ATOM 0 HB2 LEU A 2 1.982 1.024 -5.676 1.00 64.35 H new ATOM 0 HB3 LEU A 2 1.161 -0.040 -6.801 1.00 64.35 H new ATOM 0 HG LEU A 2 -1.018 0.694 -5.627 1.00 12.34 H new ATOM 0 HD11 LEU A 2 -0.922 2.932 -4.599 1.00 70.25 H new ATOM 0 HD12 LEU A 2 0.020 1.740 -3.673 1.00 70.25 H new ATOM 0 HD13 LEU A 2 0.853 2.909 -4.725 1.00 70.25 H new ATOM 0 HD21 LEU A 2 -1.166 2.704 -7.044 1.00 4.22 H new ATOM 0 HD22 LEU A 2 0.600 2.672 -7.266 1.00 4.22 H new ATOM 0 HD23 LEU A 2 -0.401 1.346 -7.902 1.00 4.22 H new ATOM 40 N PRO A 3 0.936 -3.080 -5.335 1.00 22.13 N ATOM 41 CA PRO A 3 1.349 -4.372 -5.892 1.00 3.51 C ATOM 42 C PRO A 3 1.381 -4.362 -7.416 1.00 52.44 C ATOM 43 O PRO A 3 1.698 -5.371 -8.048 1.00 1.34 O ATOM 44 CB PRO A 3 0.274 -5.336 -5.386 1.00 23.54 C ATOM 45 CG PRO A 3 -0.924 -4.482 -5.154 1.00 44.52 C ATOM 46 CD PRO A 3 -0.398 -3.143 -4.715 1.00 52.33 C ATOM 0 HA PRO A 3 2.360 -4.642 -5.588 1.00 3.51 H new ATOM 0 HB2 PRO A 3 0.067 -6.117 -6.117 1.00 23.54 H new ATOM 0 HB3 PRO A 3 0.589 -5.833 -4.469 1.00 23.54 H new ATOM 0 HG2 PRO A 3 -1.519 -4.389 -6.063 1.00 44.52 H new ATOM 0 HG3 PRO A 3 -1.571 -4.916 -4.392 1.00 44.52 H new ATOM 0 HD2 PRO A 3 -1.038 -2.329 -5.055 1.00 52.33 H new ATOM 0 HD3 PRO A 3 -0.340 -3.071 -3.629 1.00 52.33 H new ATOM 54 N LEU A 4 1.051 -3.216 -8.003 1.00 34.31 N ATOM 55 CA LEU A 4 1.042 -3.075 -9.455 1.00 13.12 C ATOM 56 C LEU A 4 2.375 -2.531 -9.957 1.00 63.22 C ATOM 57 O LEU A 4 2.757 -2.760 -11.105 1.00 61.12 O ATOM 58 CB LEU A 4 -0.096 -2.149 -9.890 1.00 22.32 C ATOM 59 CG LEU A 4 -1.495 -2.533 -9.407 1.00 51.11 C ATOM 60 CD1 LEU A 4 -2.537 -1.590 -9.988 1.00 74.34 C ATOM 61 CD2 LEU A 4 -1.811 -3.974 -9.778 1.00 61.55 C ATOM 0 H LEU A 4 0.786 -2.372 -7.496 1.00 34.31 H new ATOM 0 HA LEU A 4 0.886 -4.062 -9.891 1.00 13.12 H new ATOM 0 HB2 LEU A 4 0.126 -1.142 -9.535 1.00 22.32 H new ATOM 0 HB3 LEU A 4 -0.108 -2.108 -10.979 1.00 22.32 H new ATOM 0 HG LEU A 4 -1.520 -2.445 -8.321 1.00 51.11 H new ATOM 0 HD11 LEU A 4 -3.527 -1.878 -9.634 1.00 74.34 H new ATOM 0 HD12 LEU A 4 -2.321 -0.570 -9.671 1.00 74.34 H new ATOM 0 HD13 LEU A 4 -2.511 -1.645 -11.076 1.00 74.34 H new ATOM 0 HD21 LEU A 4 -2.811 -4.229 -9.426 1.00 61.55 H new ATOM 0 HD22 LEU A 4 -1.767 -4.089 -10.861 1.00 61.55 H new ATOM 0 HD23 LEU A 4 -1.082 -4.638 -9.313 1.00 61.55 H new ATOM 73 N ILE A 5 3.080 -1.813 -9.090 1.00 11.44 N ATOM 74 CA ILE A 5 4.372 -1.240 -9.445 1.00 3.54 C ATOM 75 C ILE A 5 5.425 -2.328 -9.626 1.00 1.35 C ATOM 76 O ILE A 5 6.281 -2.238 -10.505 1.00 30.13 O ATOM 77 CB ILE A 5 4.859 -0.243 -8.376 1.00 12.10 C ATOM 78 CG1 ILE A 5 5.584 -0.983 -7.250 1.00 11.41 C ATOM 79 CG2 ILE A 5 3.687 0.556 -7.824 1.00 64.21 C ATOM 80 CD1 ILE A 5 5.933 -0.099 -6.073 1.00 14.31 C ATOM 0 H ILE A 5 2.778 -1.614 -8.136 1.00 11.44 H new ATOM 0 HA ILE A 5 4.234 -0.711 -10.388 1.00 3.54 H new ATOM 0 HB ILE A 5 5.560 0.451 -8.840 1.00 12.10 H new ATOM 0 HG12 ILE A 5 4.957 -1.805 -6.904 1.00 11.41 H new ATOM 0 HG13 ILE A 5 6.498 -1.425 -7.646 1.00 11.41 H new ATOM 0 HG21 ILE A 5 4.047 1.256 -7.070 1.00 64.21 H new ATOM 0 HG22 ILE A 5 3.210 1.108 -8.633 1.00 64.21 H new ATOM 0 HG23 ILE A 5 2.964 -0.123 -7.373 1.00 64.21 H new ATOM 0 HD11 ILE A 5 6.445 -0.690 -5.313 1.00 14.31 H new ATOM 0 HD12 ILE A 5 6.586 0.708 -6.405 1.00 14.31 H new ATOM 0 HD13 ILE A 5 5.020 0.322 -5.651 1.00 14.31 H new ATOM 92 N GLY A 6 5.354 -3.358 -8.787 1.00 42.44 N ATOM 93 CA GLY A 6 6.306 -4.450 -8.872 1.00 52.03 C ATOM 94 C GLY A 6 5.935 -5.460 -9.940 1.00 44.13 C ATOM 95 O GLY A 6 6.739 -6.324 -10.293 1.00 12.44 O ATOM 0 H GLY A 6 4.655 -3.455 -8.051 1.00 42.44 H new ATOM 0 HA2 GLY A 6 7.297 -4.049 -9.084 1.00 52.03 H new ATOM 0 HA3 GLY A 6 6.366 -4.952 -7.906 1.00 52.03 H new ATOM 99 N ARG A 7 4.715 -5.353 -10.456 1.00 21.03 N ATOM 100 CA ARG A 7 4.239 -6.266 -11.488 1.00 31.34 C ATOM 101 C ARG A 7 4.312 -5.615 -12.866 1.00 23.23 C ATOM 102 O ARG A 7 4.520 -6.292 -13.873 1.00 42.52 O ATOM 103 CB ARG A 7 2.802 -6.699 -11.192 1.00 53.11 C ATOM 104 CG ARG A 7 1.996 -7.028 -12.438 1.00 63.43 C ATOM 105 CD ARG A 7 1.245 -5.811 -12.954 1.00 34.23 C ATOM 106 NE ARG A 7 -0.016 -6.177 -13.594 1.00 61.11 N ATOM 107 CZ ARG A 7 -1.062 -6.663 -12.934 1.00 45.14 C ATOM 108 NH1 ARG A 7 -0.998 -6.840 -11.622 1.00 3.20 N ATOM 109 NH2 ARG A 7 -2.174 -6.972 -13.588 1.00 33.44 N ATOM 0 H ARG A 7 4.038 -4.643 -10.176 1.00 21.03 H new ATOM 0 HA ARG A 7 4.884 -7.145 -11.486 1.00 31.34 H new ATOM 0 HB2 ARG A 7 2.822 -7.573 -10.541 1.00 53.11 H new ATOM 0 HB3 ARG A 7 2.298 -5.904 -10.643 1.00 53.11 H new ATOM 0 HG2 ARG A 7 2.662 -7.402 -13.215 1.00 63.43 H new ATOM 0 HG3 ARG A 7 1.288 -7.826 -12.214 1.00 63.43 H new ATOM 0 HD2 ARG A 7 1.047 -5.129 -12.127 1.00 34.23 H new ATOM 0 HD3 ARG A 7 1.871 -5.274 -13.667 1.00 34.23 H new ATOM 0 HE ARG A 7 -0.098 -6.053 -14.603 1.00 61.11 H new ATOM 0 HH11 ARG A 7 -0.144 -6.603 -11.116 1.00 3.20 H new ATOM 0 HH12 ARG A 7 -1.802 -7.213 -11.118 1.00 3.20 H new ATOM 0 HH21 ARG A 7 -2.226 -6.837 -14.598 1.00 33.44 H new ATOM 0 HH22 ARG A 7 -2.977 -7.345 -13.081 1.00 33.44 H new ATOM 123 N VAL A 8 4.140 -4.298 -12.902 1.00 53.31 N ATOM 124 CA VAL A 8 4.187 -3.555 -14.156 1.00 12.12 C ATOM 125 C VAL A 8 5.400 -3.956 -14.987 1.00 60.32 C ATOM 126 O VAL A 8 5.361 -3.925 -16.218 1.00 31.31 O ATOM 127 CB VAL A 8 4.229 -2.035 -13.907 1.00 32.53 C ATOM 128 CG1 VAL A 8 5.539 -1.639 -13.243 1.00 33.12 C ATOM 129 CG2 VAL A 8 4.031 -1.277 -15.210 1.00 42.42 C ATOM 0 H VAL A 8 3.967 -3.723 -12.077 1.00 53.31 H new ATOM 0 HA VAL A 8 3.277 -3.801 -14.704 1.00 12.12 H new ATOM 0 HB VAL A 8 3.414 -1.771 -13.233 1.00 32.53 H new ATOM 0 HG11 VAL A 8 5.551 -0.562 -13.075 1.00 33.12 H new ATOM 0 HG12 VAL A 8 5.634 -2.156 -12.288 1.00 33.12 H new ATOM 0 HG13 VAL A 8 6.372 -1.914 -13.889 1.00 33.12 H new ATOM 0 HG21 VAL A 8 4.063 -0.205 -15.016 1.00 42.42 H new ATOM 0 HG22 VAL A 8 4.823 -1.543 -15.910 1.00 42.42 H new ATOM 0 HG23 VAL A 8 3.064 -1.539 -15.640 1.00 42.42 H new ATOM 139 N LEU A 9 6.477 -4.333 -14.308 1.00 23.55 N ATOM 140 CA LEU A 9 7.704 -4.742 -14.983 1.00 72.41 C ATOM 141 C LEU A 9 7.430 -5.871 -15.972 1.00 45.01 C ATOM 142 O LEU A 9 7.986 -5.896 -17.070 1.00 50.43 O ATOM 143 CB LEU A 9 8.749 -5.188 -13.959 1.00 61.31 C ATOM 144 CG LEU A 9 8.516 -6.555 -13.314 1.00 45.01 C ATOM 145 CD1 LEU A 9 9.127 -7.658 -14.165 1.00 53.32 C ATOM 146 CD2 LEU A 9 9.092 -6.585 -11.906 1.00 24.01 C ATOM 0 H LEU A 9 6.526 -4.364 -13.290 1.00 23.55 H new ATOM 0 HA LEU A 9 8.089 -3.885 -15.535 1.00 72.41 H new ATOM 0 HB2 LEU A 9 9.724 -5.200 -14.446 1.00 61.31 H new ATOM 0 HB3 LEU A 9 8.797 -4.439 -13.169 1.00 61.31 H new ATOM 0 HG LEU A 9 7.442 -6.727 -13.250 1.00 45.01 H new ATOM 0 HD11 LEU A 9 8.951 -8.623 -13.690 1.00 53.32 H new ATOM 0 HD12 LEU A 9 8.668 -7.651 -15.154 1.00 53.32 H new ATOM 0 HD13 LEU A 9 10.200 -7.491 -14.262 1.00 53.32 H new ATOM 0 HD21 LEU A 9 8.917 -7.565 -11.462 1.00 24.01 H new ATOM 0 HD22 LEU A 9 10.164 -6.391 -11.947 1.00 24.01 H new ATOM 0 HD23 LEU A 9 8.608 -5.820 -11.299 1.00 24.01 H new ATOM 158 N SER A 10 6.569 -6.803 -15.576 1.00 4.34 N ATOM 159 CA SER A 10 6.223 -7.935 -16.426 1.00 61.25 C ATOM 160 C SER A 10 4.850 -7.738 -17.061 1.00 35.13 C ATOM 161 O SER A 10 4.587 -8.219 -18.162 1.00 60.40 O ATOM 162 CB SER A 10 6.242 -9.233 -15.617 1.00 30.12 C ATOM 163 OG SER A 10 5.357 -10.192 -16.169 1.00 52.14 O ATOM 0 H SER A 10 6.098 -6.796 -14.671 1.00 4.34 H new ATOM 0 HA SER A 10 6.966 -8.001 -17.221 1.00 61.25 H new ATOM 0 HB2 SER A 10 7.254 -9.637 -15.596 1.00 30.12 H new ATOM 0 HB3 SER A 10 5.960 -9.026 -14.585 1.00 30.12 H new ATOM 0 HG SER A 10 5.389 -11.013 -15.634 1.00 52.14 H new ATOM 169 N GLY A 11 3.976 -7.026 -16.356 1.00 14.23 N ATOM 170 CA GLY A 11 2.639 -6.777 -16.864 1.00 64.04 C ATOM 171 C GLY A 11 2.641 -5.870 -18.079 1.00 70.41 C ATOM 172 O GLY A 11 1.704 -5.890 -18.878 1.00 32.23 O ATOM 0 H GLY A 11 4.170 -6.617 -15.442 1.00 14.23 H new ATOM 0 HA2 GLY A 11 2.169 -7.726 -17.123 1.00 64.04 H new ATOM 0 HA3 GLY A 11 2.033 -6.326 -16.078 1.00 64.04 H new ATOM 176 N ILE A 12 3.694 -5.073 -18.219 1.00 4.44 N ATOM 177 CA ILE A 12 3.813 -4.154 -19.344 1.00 72.45 C ATOM 178 C ILE A 12 4.400 -4.854 -20.565 1.00 60.53 C ATOM 179 O ILE A 12 4.116 -4.482 -21.705 1.00 21.14 O ATOM 180 CB ILE A 12 4.692 -2.940 -18.991 1.00 32.34 C ATOM 181 CG1 ILE A 12 4.496 -1.824 -20.019 1.00 31.31 C ATOM 182 CG2 ILE A 12 6.155 -3.349 -18.917 1.00 64.42 C ATOM 183 CD1 ILE A 12 5.192 -0.533 -19.649 1.00 62.34 C ATOM 0 H ILE A 12 4.478 -5.045 -17.567 1.00 4.44 H new ATOM 0 HA ILE A 12 2.806 -3.807 -19.575 1.00 72.45 H new ATOM 0 HB ILE A 12 4.390 -2.564 -18.013 1.00 32.34 H new ATOM 0 HG12 ILE A 12 4.867 -2.163 -20.986 1.00 31.31 H new ATOM 0 HG13 ILE A 12 3.429 -1.632 -20.136 1.00 31.31 H new ATOM 0 HG21 ILE A 12 6.764 -2.480 -18.667 1.00 64.42 H new ATOM 0 HG22 ILE A 12 6.281 -4.113 -18.150 1.00 64.42 H new ATOM 0 HG23 ILE A 12 6.471 -3.747 -19.881 1.00 64.42 H new ATOM 0 HD11 ILE A 12 5.010 0.213 -20.422 1.00 62.34 H new ATOM 0 HD12 ILE A 12 4.804 -0.171 -18.697 1.00 62.34 H new ATOM 0 HD13 ILE A 12 6.264 -0.710 -19.561 1.00 62.34 H new