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+ 171:sc= 1.04 (180deg=0.849) USER MOD Set 1.2: A 5 SER OG : rot 146:sc= 1.01 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.491 4.238 5.180 1.00 0.00 N ATOM 2 CA ASP A 1 -1.332 4.142 4.310 1.00 0.00 C ATOM 3 C ASP A 1 -1.767 4.374 2.861 1.00 0.00 C ATOM 4 O ASP A 1 -2.958 4.346 2.555 1.00 0.00 O ATOM 5 CB ASP A 1 -0.693 2.753 4.393 1.00 0.00 C ATOM 6 CG ASP A 1 -0.744 2.101 5.776 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.917 2.858 6.755 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.609 0.859 5.822 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.231 3.933 6.140 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.823 5.223 5.208 1.00 0.00 H new ATOM 0 H3 ASP A 1 -3.250 3.627 4.816 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.609 4.892 4.629 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.192 2.097 3.680 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.349 2.829 4.082 1.00 0.00 H new ATOM 13 N ARG A 2 -0.778 4.600 2.009 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 -0.554 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 0.118 1.00 0.00 C ATOM 18 CG ARG A 2 -0.981 6.620 -1.185 1.00 0.00 C ATOM 19 CD ARG A 2 -0.525 5.772 -2.373 1.00 0.00 C ATOM 20 NE ARG A 2 -1.502 4.690 -2.629 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.665 4.091 -3.816 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.917 4.463 -4.864 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.576 3.118 -3.956 1.00 0.00 N ATOM 0 H ARG A 2 0.209 4.623 2.267 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.122 4.950 0.481 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.436 6.889 0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.707 5.929 -0.034 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.068 6.589 -1.107 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.703 7.661 -1.349 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.423 6.398 -3.259 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.457 5.345 -2.170 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.088 4.381 -1.853 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.223 5.203 -4.758 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.042 4.006 -5.767 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.145 2.834 -3.159 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.700 2.662 -4.860 1.00 0.00 H new ATOM 37 N LEU A 3 0.758 3.473 -0.234 1.00 0.00 N ATOM 38 CA LEU A 3 1.365 2.387 -0.986 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 0.026 -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 1.473 -1.231 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.845 0.857 0.168 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.380 0.448 -2.291 1.00 0.00 C ATOM 0 H LEU A 3 1.418 4.057 0.280 1.00 0.00 H new ATOM 0 HA LEU A 3 0.899 2.296 -1.967 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.924 3.161 -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 4.786 1.815 -1.478 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.519 0.001 0.158 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.212 1.600 0.876 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.849 0.531 0.468 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.063 -0.400 -2.253 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.364 0.104 -2.099 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.427 0.908 -3.278 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 -0.593 -0.287 2.091 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 2.881 1.011 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 4.056 0.295 3.254 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.186 3.057 2.884 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.323 0.973 3.165 1.00 0.00 C ATOM 66 CZ TYR A 4 5.326 2.322 2.985 1.00 0.00 C ATOM 67 OH TYR A 4 6.522 2.963 2.902 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 3.800 1.00 0.00 H new ATOM 0 HD1 TYR A 4 2.000 2.940 2.897 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.025 -0.775 3.398 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.230 4.126 2.740 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.250 0.424 3.239 1.00 0.00 H new ATOM 0 HH TYR A 4 7.249 2.312 2.992 1.00 0.00 H new ATOM 77 N SER A 5 -1.397 0.627 1.565 1.00 0.00 N ATOM 78 CA SER A 5 -2.839 0.505 1.675 1.00 0.00 C ATOM 79 C SER A 5 -3.373 -0.427 0.586 1.00 0.00 C ATOM 80 O SER A 5 -4.577 -0.664 0.500 1.00 0.00 O ATOM 81 CB SER A 5 -3.516 1.876 1.581 1.00 0.00 C ATOM 82 OG SER A 5 -4.090 2.276 2.821 1.00 0.00 O ATOM 0 H SER A 5 -1.076 1.454 1.062 1.00 0.00 H new ATOM 0 HA SER A 5 -3.072 0.080 2.651 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.785 2.620 1.264 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.292 1.845 0.816 1.00 0.00 H new ATOM 0 HG SER A 5 -4.014 3.248 2.918 1.00 0.00 H new ATOM 88 N PHE A 6 -2.450 -0.929 -0.221 1.00 0.00 N ATOM 89 CA PHE A 6 -2.812 -1.830 -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 -1.584 1.00 0.00 O ATOM 92 CB PHE A 6 -1.677 -1.775 -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 -0.179 -2.483 -0.452 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.811 -1.973 -2.528 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 2.092 -2.265 -1.989 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 -1.452 -0.729 -0.148 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.767 -1.529 -1.733 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.892 -2.481 -3.130 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.654 -0.782 -2.776 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.059 -2.575 0.167 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.717 -1.659 -3.557 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.199 -3.086 1.117 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.972 -2.173 -2.608 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.185 -2.883 -0.284 1.00 0.00 H new ATOM 108 N GLY A 7 -3.071 -3.387 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 -5.509 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 -3.070 -2.602 1.171 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.461 -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 -0.517 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 1.579 -5.057 -1.138 1.00 0.00 O ATOM 119 CB LEU A 8 -0.320 -6.980 -1.943 1.00 0.00 C ATOM 120 CG LEU A 8 -1.706 -7.273 -2.521 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.015 -6.349 -3.700 1.00 0.00 C ATOM 122 CD2 LEU A 8 -1.844 -8.750 -2.898 1.00 0.00 C ATOM 0 H LEU A 8 -1.969 -5.300 -1.063 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.223 -7.301 0.135 1.00 0.00 H new ATOM 0 HB2 LEU A 8 0.181 -6.266 -2.597 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.264 -7.900 -1.969 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.447 -7.068 -1.749 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.006 -6.578 -4.092 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -1.988 -5.312 -3.366 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.272 -6.497 -4.483 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -2.839 -8.930 -3.306 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.093 -9.006 -3.645 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.699 -9.367 -2.011 1.00 0.00 H new HETATM 134 N NH2 A 9 1.208 -5.399 1.067 1.00 0.00 N TER 137 NH2 A 9