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 Single : A 1 ASP N :NH3+ -124:sc= 0.0944 (180deg=-0.0197) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 25:sc= 0.482! USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -2.723 4.208 5.022 1.00 0.00 N ATOM 2 CA ASP A 1 -1.507 4.108 4.231 1.00 0.00 C ATOM 3 C ASP A 1 -1.839 4.372 2.761 1.00 0.00 C ATOM 4 O ASP A 1 -3.007 4.399 2.378 1.00 0.00 O ATOM 5 CB ASP A 1 -0.898 2.708 4.334 1.00 0.00 C ATOM 6 CG ASP A 1 -0.570 2.247 5.757 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.219 3.127 6.570 1.00 0.00 O ATOM 8 OD2 ASP A 1 -0.681 1.027 5.997 1.00 0.00 O ATOM 0 H1 ASP A 1 -2.590 4.912 5.776 1.00 0.00 H new ATOM 0 H2 ASP A 1 -3.512 4.501 4.411 1.00 0.00 H new ATOM 0 H3 ASP A 1 -2.938 3.283 5.446 1.00 0.00 H new ATOM 0 HA ASP A 1 -0.795 4.840 4.611 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -1.590 1.994 3.887 1.00 0.00 H new ATOM 0 HB3 ASP A 1 0.016 2.681 3.740 1.00 0.00 H new ATOM 13 N ARG A 2 -0.788 4.563 1.977 1.00 0.00 N ATOM 14 CA ARG A 2 -0.951 4.825 0.557 1.00 0.00 C ATOM 15 C ARG A 2 -0.485 3.620 -0.263 1.00 0.00 C ATOM 16 O ARG A 2 -1.296 2.933 -0.880 1.00 0.00 O ATOM 17 CB ARG A 2 -0.159 6.061 0.130 1.00 0.00 C ATOM 18 CG ARG A 2 -0.682 6.617 -1.197 1.00 0.00 C ATOM 19 CD ARG A 2 -0.332 5.681 -2.357 1.00 0.00 C ATOM 20 NE ARG A 2 -1.443 4.734 -2.595 1.00 0.00 N ATOM 21 CZ ARG A 2 -1.672 4.123 -3.765 1.00 0.00 C ATOM 22 NH1 ARG A 2 -0.867 4.356 -4.812 1.00 0.00 N ATOM 23 NH2 ARG A 2 -2.704 3.278 -3.890 1.00 0.00 N ATOM 0 H ARG A 2 0.180 4.542 2.298 1.00 0.00 H new ATOM 0 HA ARG A 2 -2.010 5.006 0.373 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -0.230 6.827 0.902 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.896 5.805 0.030 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -1.763 6.745 -1.141 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.253 7.603 -1.377 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.139 6.262 -3.259 1.00 0.00 H new ATOM 0 HD3 ARG A 2 0.582 5.132 -2.130 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.075 4.534 -1.820 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -0.080 4.998 -4.717 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -1.041 3.891 -5.703 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -3.316 3.099 -3.094 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -2.878 2.813 -4.781 1.00 0.00 H new ATOM 37 N LEU A 3 0.822 3.401 -0.242 1.00 0.00 N ATOM 38 CA LEU A 3 1.408 2.291 -0.976 1.00 0.00 C ATOM 39 C LEU A 3 1.150 0.991 -0.214 1.00 0.00 C ATOM 40 O LEU A 3 0.957 -0.063 -0.823 1.00 0.00 O ATOM 41 CB LEU A 3 2.887 2.555 -1.257 1.00 0.00 C ATOM 42 CG LEU A 3 3.828 1.362 -1.081 1.00 0.00 C ATOM 43 CD1 LEU A 3 3.999 1.013 0.399 1.00 0.00 C ATOM 44 CD2 LEU A 3 3.351 0.162 -1.902 1.00 0.00 C ATOM 0 H LEU A 3 1.492 3.973 0.272 1.00 0.00 H new ATOM 0 HA LEU A 3 0.936 2.189 -1.953 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.982 2.919 -2.280 1.00 0.00 H new ATOM 0 HB3 LEU A 3 3.223 3.357 -0.600 1.00 0.00 H new ATOM 0 HG LEU A 3 4.810 1.642 -1.461 1.00 0.00 H new ATOM 0 HD11 LEU A 3 4.673 0.162 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 3 4.417 1.869 0.929 1.00 0.00 H new ATOM 0 HD13 LEU A 3 3.029 0.759 0.827 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.037 -0.673 -1.759 1.00 0.00 H new ATOM 0 HD22 LEU A 3 2.353 -0.129 -1.575 1.00 0.00 H new ATOM 0 HD23 LEU A 3 3.322 0.432 -2.958 1.00 0.00 H new ATOM 56 N TYR A 4 1.153 1.104 1.108 1.00 0.00 N ATOM 57 CA TYR A 4 0.922 -0.052 1.958 1.00 0.00 C ATOM 58 C TYR A 4 -0.576 -0.283 2.172 1.00 0.00 C ATOM 59 O TYR A 4 -0.971 -1.264 2.800 1.00 0.00 O ATOM 60 CB TYR A 4 1.573 0.279 3.301 1.00 0.00 C ATOM 61 CG TYR A 4 2.896 1.038 3.184 1.00 0.00 C ATOM 62 CD1 TYR A 4 2.893 2.408 3.018 1.00 0.00 C ATOM 63 CD2 TYR A 4 4.093 0.352 3.242 1.00 0.00 C ATOM 64 CE1 TYR A 4 4.138 3.123 2.906 1.00 0.00 C ATOM 65 CE2 TYR A 4 5.338 1.067 3.130 1.00 0.00 C ATOM 66 CZ TYR A 4 5.299 2.417 2.968 1.00 0.00 C ATOM 67 OH TYR A 4 6.475 3.092 2.862 1.00 0.00 O ATOM 0 H TYR A 4 1.312 1.978 1.610 1.00 0.00 H new ATOM 0 HA TYR A 4 1.334 -0.953 1.504 1.00 0.00 H new ATOM 0 HB2 TYR A 4 0.877 0.873 3.893 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.746 -0.648 3.847 1.00 0.00 H new ATOM 0 HD1 TYR A 4 1.957 2.944 2.972 1.00 0.00 H new ATOM 0 HD2 TYR A 4 4.095 -0.720 3.371 1.00 0.00 H new ATOM 0 HE1 TYR A 4 4.150 4.195 2.776 1.00 0.00 H new ATOM 0 HE2 TYR A 4 6.281 0.543 3.174 1.00 0.00 H new ATOM 0 HH TYR A 4 7.222 2.460 2.925 1.00 0.00 H new ATOM 77 N SER A 5 -1.367 0.637 1.640 1.00 0.00 N ATOM 78 CA SER A 5 -2.811 0.545 1.766 1.00 0.00 C ATOM 79 C SER A 5 -3.370 -0.393 0.694 1.00 0.00 C ATOM 80 O SER A 5 -4.572 -0.649 0.655 1.00 0.00 O ATOM 81 CB SER A 5 -3.462 1.926 1.656 1.00 0.00 C ATOM 82 OG SER A 5 -4.702 1.876 0.954 1.00 0.00 O ATOM 0 H SER A 5 -1.035 1.450 1.121 1.00 0.00 H new ATOM 0 HA SER A 5 -3.044 0.141 2.751 1.00 0.00 H new ATOM 0 HB2 SER A 5 -3.627 2.330 2.655 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.783 2.608 1.144 1.00 0.00 H new ATOM 0 HG SER A 5 -5.082 0.975 1.024 1.00 0.00 H new ATOM 88 N PHE A 6 -2.471 -0.880 -0.149 1.00 0.00 N ATOM 89 CA PHE A 6 -2.861 -1.784 -1.217 1.00 0.00 C ATOM 90 C PHE A 6 -2.979 -3.221 -0.706 1.00 0.00 C ATOM 91 O PHE A 6 -3.036 -4.161 -1.494 1.00 0.00 O ATOM 92 CB PHE A 6 -1.761 -1.723 -2.279 1.00 0.00 C ATOM 93 CG PHE A 6 -0.368 -2.076 -1.751 1.00 0.00 C ATOM 94 CD1 PHE A 6 -0.205 -2.441 -0.452 1.00 0.00 C ATOM 95 CD2 PHE A 6 0.707 -2.025 -2.583 1.00 0.00 C ATOM 96 CE1 PHE A 6 1.085 -2.769 0.038 1.00 0.00 C ATOM 97 CE2 PHE A 6 1.998 -2.352 -2.093 1.00 0.00 C ATOM 98 CZ PHE A 6 2.162 -2.718 -0.793 1.00 0.00 C ATOM 0 H PHE A 6 -1.474 -0.666 -0.114 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.831 -1.489 -1.617 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.015 -2.405 -3.090 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.734 -0.719 -2.703 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -1.059 -2.481 0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.578 -1.736 -3.616 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.213 -3.059 1.070 1.00 0.00 H new ATOM 0 HE2 PHE A 6 2.852 -2.310 -2.753 1.00 0.00 H new ATOM 0 HZ PHE A 6 3.145 -2.968 -0.421 1.00 0.00 H new ATOM 108 N GLY A 7 -3.014 -3.342 0.614 1.00 0.00 N ATOM 109 CA GLY A 7 -3.126 -4.648 1.241 1.00 0.00 C ATOM 110 C GLY A 7 -1.860 -5.476 1.013 1.00 0.00 C ATOM 111 O GLY A 7 -1.234 -5.937 1.967 1.00 0.00 O ATOM 0 H GLY A 7 -2.967 -2.558 1.265 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.299 -4.528 2.311 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.989 -5.177 0.836 1.00 0.00 H new ATOM 115 N LEU A 8 -1.519 -5.638 -0.257 1.00 0.00 N ATOM 116 CA LEU A 8 -0.338 -6.403 -0.624 1.00 0.00 C ATOM 117 C LEU A 8 0.908 -5.543 -0.406 1.00 0.00 C ATOM 118 O LEU A 8 1.523 -5.079 -1.366 1.00 0.00 O ATOM 119 CB LEU A 8 -0.471 -6.943 -2.049 1.00 0.00 C ATOM 120 CG LEU A 8 -1.897 -7.209 -2.535 1.00 0.00 C ATOM 121 CD1 LEU A 8 -2.269 -6.270 -3.685 1.00 0.00 C ATOM 122 CD2 LEU A 8 -2.081 -8.679 -2.915 1.00 0.00 C ATOM 0 H LEU A 8 -2.039 -5.253 -1.045 1.00 0.00 H new ATOM 0 HA LEU A 8 -0.237 -7.280 0.016 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -0.003 -6.233 -2.731 1.00 0.00 H new ATOM 0 HB3 LEU A 8 0.095 -7.872 -2.118 1.00 0.00 H new ATOM 0 HG LEU A 8 -2.582 -7.000 -1.713 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.287 -6.480 -4.012 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.203 -5.236 -3.346 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.582 -6.424 -4.517 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.103 -8.841 -3.257 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -1.386 -8.938 -3.713 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -1.885 -9.307 -2.046 1.00 0.00 H new HETATM 134 N NH2 A 9 1.244 -5.355 0.862 1.00 0.00 N TER 137 NH2 A 9