USER MOD reduce.3.24.130724 H: found=0, std=0, add=67, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 67 hydrogens (2 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 Set 1.1: A 1 ASP N :NH3+ -168:sc= 0 (180deg=-0.234) USER MOD Set 1.2: A 5 SER OG : rot 147:sc= 1 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.492 4.238 5.180 1.00 0.00 N ATOM 2 CA ASP A 1 -1.333 4.141 4.309 1.00 0.00 C ATOM 3 C ASP A 1 -1.768 4.374 2.860 1.00 0.00 C ATOM 4 O ASP A 1 -2.959 4.346 2.553 1.00 0.00 O ATOM 5 CB ASP A 1 -0.696 2.753 4.393 1.00 0.00 C ATOM 6 CG ASP A 1 -0.815 2.068 5.755 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.117 2.527 6.684 1.00 0.00 O ATOM 8 OD2 ASP A 1 -1.602 1.100 5.838 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.179 4.284 6.171 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.031 5.097 4.947 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.097 3.403 5.047 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.609 4.891 4.627 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.156 2.113 3.640 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.360 2.838 4.137 1.00 0.00 H new ATOM 13 N ARG A 2 -0.779 4.600 2.010 1.00 0.00 N ATOM 14 CA ARG A 2 -1.044 4.838 0.600 1.00 0.00 C ATOM 15 C ARG A 2 -0.553 3.658 -0.240 1.00 0.00 C ATOM 16 O ARG A 2 -1.353 2.958 -0.859 1.00 0.00 O ATOM 17 CB ARG A 2 -0.356 6.118 0.120 1.00 0.00 C ATOM 18 CG ARG A 2 -0.981 6.620 -1.184 1.00 0.00 C ATOM 19 CD ARG A 2 -0.525 5.771 -2.374 1.00 0.00 C ATOM 20 NE ARG A 2 -1.504 4.691 -2.627 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.670 4.091 -3.815 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.922 4.464 -4.864 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.581 3.119 -3.954 1.00 0.00 N ATOM 0 H ARG A 2 0.207 4.624 2.269 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.122 4.950 0.479 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.437 6.888 0.887 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.707 5.929 -0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.068 6.589 -1.106 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.703 7.661 -1.348 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.424 6.397 -3.261 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.457 5.343 -2.172 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.089 4.384 -1.850 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.227 5.203 -4.758 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.048 4.008 -5.768 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.149 2.835 -3.156 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.707 2.663 -4.858 1.00 0.00 H new ATOM 37 N LEU A 3 0.758 3.472 -0.233 1.00 0.00 N ATOM 38 CA LEU A 3 1.364 2.388 -0.987 1.00 0.00 C ATOM 39 C LEU A 3 1.123 1.066 -0.254 1.00 0.00 C ATOM 40 O LEU A 3 0.951 0.025 -0.886 1.00 0.00 O ATOM 41 CB LEU A 3 2.841 2.681 -1.255 1.00 0.00 C ATOM 42 CG LEU A 3 3.781 1.474 -1.232 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.847 0.857 0.167 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.380 0.446 -2.293 1.00 0.00 C ATOM 0 H LEU A 3 1.418 4.054 0.283 1.00 0.00 H new ATOM 0 HA LEU A 3 0.897 2.300 -1.968 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.924 3.162 -2.230 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.188 3.401 -0.514 1.00 0.00 H new ATOM 0 HG LEU A 3 4.785 1.818 -1.480 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.522 0.001 0.156 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.215 1.600 0.875 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.852 0.530 0.468 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.064 -0.402 -2.255 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.364 0.101 -2.100 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.426 0.905 -3.280 1.00 0.00 H new ATOM 56 N TYR A 4 1.119 1.152 1.068 1.00 0.00 N ATOM 57 CA TYR A 4 0.901 -0.023 1.893 1.00 0.00 C ATOM 58 C TYR A 4 -0.592 -0.287 2.090 1.00 0.00 C ATOM 59 O TYR A 4 -0.976 -1.286 2.698 1.00 0.00 O ATOM 60 CB TYR A 4 1.535 0.290 3.250 1.00 0.00 C ATOM 61 CG TYR A 4 2.882 1.012 3.156 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.920 2.379 2.973 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.057 0.295 3.254 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.186 3.058 2.885 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.324 0.974 3.165 1.00 0.00 C ATOM 66 CZ TYR A 4 5.325 2.322 2.985 1.00 0.00 C ATOM 67 OH TYR A 4 6.522 2.964 2.901 1.00 0.00 O ATOM 0 H TYR A 4 1.263 2.018 1.588 1.00 0.00 H new ATOM 0 HA TYR A 4 1.334 -0.906 1.423 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.845 0.904 3.829 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.671 -0.641 3.799 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.000 2.939 2.896 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.026 -0.775 3.397 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.230 4.128 2.743 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.251 0.426 3.239 1.00 0.00 H new ATOM 0 HH TYR A 4 7.249 2.313 2.990 1.00 0.00 H new ATOM 77 N SER A 5 -1.397 0.627 1.566 1.00 0.00 N ATOM 78 CA SER A 5 -2.840 0.505 1.677 1.00 0.00 C ATOM 79 C SER A 5 -3.372 -0.426 0.586 1.00 0.00 C ATOM 80 O SER A 5 -4.576 -0.664 0.502 1.00 0.00 O ATOM 81 CB SER A 5 -3.516 1.875 1.581 1.00 0.00 C ATOM 82 OG SER A 5 -4.088 2.275 2.823 1.00 0.00 O ATOM 0 H SER A 5 -1.076 1.455 1.064 1.00 0.00 H new ATOM 0 HA SER A 5 -3.074 0.081 2.653 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.785 2.618 1.262 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.293 1.843 0.817 1.00 0.00 H new ATOM 0 HG SER A 5 -4.027 3.249 2.912 1.00 0.00 H new ATOM 88 N PHE A 6 -2.449 -0.929 -0.221 1.00 0.00 N ATOM 89 CA PHE A 6 -2.811 -1.829 -1.302 1.00 0.00 C ATOM 90 C PHE A 6 -2.954 -3.266 -0.795 1.00 0.00 C ATOM 91 O PHE A 6 -2.955 -4.210 -1.583 1.00 0.00 O ATOM 92 CB PHE A 6 -1.678 -1.774 -2.328 1.00 0.00 C ATOM 93 CG PHE A 6 -0.296 -2.089 -1.748 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.178 -2.482 -0.452 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.810 -1.973 -2.527 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.104 -2.774 0.087 1.00 0.00 C ATOM 97 CE2 PHE A 6 2.093 -2.265 -1.991 1.00 0.00 C ATOM 98 CZ PHE A 6 2.211 -2.660 -0.693 1.00 0.00 C ATOM 0 H PHE A 6 -1.451 -0.730 -0.147 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.766 -1.527 -1.733 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.893 -2.480 -3.130 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.655 -0.780 -2.776 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.058 -2.572 0.168 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.714 -1.658 -3.556 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.199 -3.087 1.116 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.972 -2.174 -2.611 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.185 -2.883 -0.283 1.00 0.00 H new ATOM 108 N GLY A 7 -3.070 -3.386 0.520 1.00 0.00 N ATOM 109 CA GLY A 7 -3.214 -4.692 1.142 1.00 0.00 C ATOM 110 C GLY A 7 -1.928 -5.508 1.005 1.00 0.00 C ATOM 111 O GLY A 7 -1.365 -5.958 2.001 1.00 0.00 O ATOM 0 H GLY A 7 -3.067 -2.601 1.171 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.462 -4.571 2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.042 -5.230 0.680 1.00 0.00 H new ATOM 115 N LEU A 8 -1.500 -5.675 -0.238 1.00 0.00 N ATOM 116 CA LEU A 8 -0.289 -6.430 -0.518 1.00 0.00 C ATOM 117 C LEU A 8 0.930 -5.557 -0.221 1.00 0.00 C ATOM 118 O LEU A 8 1.580 -5.058 -1.139 1.00 0.00 O ATOM 119 CB LEU A 8 -0.320 -6.980 -1.946 1.00 0.00 C ATOM 120 CG LEU A 8 -1.706 -7.273 -2.522 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.016 -6.348 -3.702 1.00 0.00 C ATOM 122 CD2 LEU A 8 -1.843 -8.750 -2.899 1.00 0.00 C ATOM 0 H LEU A 8 -1.970 -5.301 -1.063 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.223 -7.302 0.133 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.180 -6.266 -2.600 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.264 -7.900 -1.973 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.447 -7.069 -1.749 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.007 -6.577 -4.093 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.988 -5.311 -3.368 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.273 -6.497 -4.486 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.838 -8.931 -3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.093 -9.006 -3.647 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.696 -9.367 -2.013 1.00 0.00 H new HETATM 134 N NH2 A 9 1.207 -5.398 1.065 1.00 0.00 N TER 137 NH2 A 9