USER MOD reduce.3.24.130724 H: found=0, std=0, add=60, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 60 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 3 SER OG : rot -33:sc= 0.0595 USER MOD Single : A 7 MET CE :methyl -170:sc= 0 (180deg=-0.108) USER MOD ----------------------------------------------------------------- ATOM 33 N SER A 3 -4.188 -0.346 -0.818 1.00 0.00 N ATOM 34 CA SER A 3 -3.974 -1.512 -1.716 1.00 0.00 C ATOM 35 C SER A 3 -4.050 -1.155 -3.208 1.00 0.00 C ATOM 36 O SER A 3 -4.030 -2.050 -4.066 1.00 0.00 O ATOM 37 CB SER A 3 -4.954 -2.647 -1.389 1.00 0.00 C ATOM 38 OG SER A 3 -6.299 -2.214 -1.504 1.00 0.00 O ATOM 0 HA SER A 3 -2.955 -1.851 -1.527 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.781 -3.486 -2.063 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.771 -3.008 -0.377 1.00 0.00 H new ATOM 0 HG SER A 3 -6.363 -1.272 -1.242 1.00 0.00 H new ATOM 44 N ASP A 4 -4.099 0.155 -3.511 1.00 0.00 N ATOM 45 CA ASP A 4 -4.141 0.636 -4.897 1.00 0.00 C ATOM 46 C ASP A 4 -2.735 0.575 -5.503 1.00 0.00 C ATOM 47 O ASP A 4 -2.520 0.949 -6.663 1.00 0.00 O ATOM 48 CB ASP A 4 -4.723 2.064 -4.968 1.00 0.00 C ATOM 49 CG ASP A 4 -3.961 3.085 -4.128 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.911 2.927 -2.891 1.00 0.00 O ATOM 51 OD2 ASP A 4 -3.415 4.043 -4.716 1.00 0.00 O ATOM 0 H ASP A 4 -4.110 0.897 -2.811 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.800 -0.009 -5.479 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.726 2.393 -6.007 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.762 2.039 -4.638 1.00 0.00 H new ATOM 56 N ASP A 5 -1.797 0.084 -4.675 1.00 0.00 N ATOM 57 CA ASP A 5 -0.394 -0.068 -5.057 1.00 0.00 C ATOM 58 C ASP A 5 0.086 -1.482 -4.742 1.00 0.00 C ATOM 59 O ASP A 5 0.447 -2.239 -5.651 1.00 0.00 O ATOM 60 CB ASP A 5 0.467 0.967 -4.318 1.00 0.00 C ATOM 61 CG ASP A 5 0.088 2.401 -4.653 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.222 2.799 -5.832 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.345 3.127 -3.733 1.00 0.00 O ATOM 0 H ASP A 5 -1.997 -0.218 -3.721 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.298 0.100 -6.130 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.369 0.812 -3.243 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.515 0.806 -4.569 1.00 0.00 H new ATOM 68 N ASP A 6 0.071 -1.824 -3.440 1.00 0.00 N ATOM 69 CA ASP A 6 0.481 -3.140 -2.949 1.00 0.00 C ATOM 70 C ASP A 6 -0.380 -3.559 -1.758 1.00 0.00 C ATOM 71 O ASP A 6 -1.044 -4.602 -1.796 1.00 0.00 O ATOM 72 CB ASP A 6 1.981 -3.147 -2.577 1.00 0.00 C ATOM 73 CG ASP A 6 2.372 -2.055 -1.586 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.238 -0.858 -1.927 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.809 -2.400 -0.469 1.00 0.00 O ATOM 0 H ASP A 6 -0.228 -1.188 -2.701 1.00 0.00 H new ATOM 0 HA ASP A 6 0.333 -3.865 -3.749 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.237 -4.118 -2.153 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.572 -3.030 -3.485 1.00 0.00 H new ATOM 80 N MET A 7 -0.351 -2.721 -0.713 1.00 0.00 N ATOM 81 CA MET A 7 -1.112 -2.946 0.522 1.00 0.00 C ATOM 82 C MET A 7 -1.741 -1.641 1.015 1.00 0.00 C ATOM 83 O MET A 7 -1.715 -0.631 0.306 1.00 0.00 O ATOM 84 CB MET A 7 -0.210 -3.525 1.622 1.00 0.00 C ATOM 85 CG MET A 7 0.394 -4.890 1.295 1.00 0.00 C ATOM 86 SD MET A 7 -0.837 -6.205 1.082 1.00 0.00 S ATOM 87 CE MET A 7 -1.492 -6.387 2.743 1.00 0.00 C ATOM 0 H MET A 7 0.203 -1.865 -0.701 1.00 0.00 H new ATOM 0 HA MET A 7 -1.903 -3.662 0.298 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.599 -2.822 1.818 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.789 -3.609 2.542 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.984 -4.806 0.382 1.00 0.00 H new ATOM 0 HG3 MET A 7 1.080 -5.174 2.093 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.122 -7.275 2.790 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.668 -6.489 3.450 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.083 -5.508 2.999 1.00 0.00 H new ATOM 97 N GLY A 8 -2.293 -1.677 2.240 1.00 0.00 N ATOM 98 CA GLY A 8 -2.916 -0.500 2.839 1.00 0.00 C ATOM 99 C GLY A 8 -1.902 0.430 3.480 1.00 0.00 C ATOM 100 O GLY A 8 -2.239 1.186 4.399 1.00 0.00 O ATOM 0 H GLY A 8 -2.317 -2.510 2.828 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.470 0.043 2.074 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.639 -0.818 3.590 1.00 0.00 H new ATOM 104 N PHE A 9 -0.658 0.359 2.982 1.00 0.00 N ATOM 105 CA PHE A 9 0.450 1.170 3.464 1.00 0.00 C ATOM 106 C PHE A 9 0.547 2.486 2.681 1.00 0.00 C ATOM 107 O PHE A 9 -0.118 3.466 3.033 1.00 0.00 O ATOM 108 CB PHE A 9 1.745 0.344 3.358 1.00 0.00 C ATOM 109 CG PHE A 9 1.819 -0.873 4.268 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.771 -1.789 4.374 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.961 -1.098 5.014 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.871 -2.888 5.205 1.00 0.00 C ATOM 113 CE2 PHE A 9 3.064 -2.196 5.847 1.00 0.00 C ATOM 114 CZ PHE A 9 2.018 -3.092 5.943 1.00 0.00 C ATOM 0 H PHE A 9 -0.399 -0.273 2.225 1.00 0.00 H new ATOM 0 HA PHE A 9 0.286 1.441 4.507 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.861 0.013 2.326 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.590 0.995 3.581 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.130 -1.636 3.799 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.786 -0.404 4.945 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.051 -3.587 5.277 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.964 -2.353 6.423 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.098 -3.950 6.594 1.00 0.00 H new ATOM 124 N GLY A 10 1.366 2.497 1.620 1.00 0.00 N ATOM 125 CA GLY A 10 1.527 3.692 0.799 1.00 0.00 C ATOM 126 C GLY A 10 2.648 3.562 -0.213 1.00 0.00 C ATOM 127 O GLY A 10 3.769 4.014 0.042 1.00 0.00 O ATOM 0 H GLY A 10 1.920 1.696 1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.593 3.896 0.276 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.724 4.547 1.445 1.00 0.00 H new ATOM 131 N LEU A 11 2.334 2.948 -1.377 1.00 0.00 N ATOM 132 CA LEU A 11 3.286 2.734 -2.488 1.00 0.00 C ATOM 133 C LEU A 11 4.549 1.961 -2.051 1.00 0.00 C ATOM 134 O LEU A 11 5.679 2.321 -2.415 1.00 0.00 O ATOM 135 CB LEU A 11 3.652 4.085 -3.143 1.00 0.00 C ATOM 136 CG LEU A 11 2.474 4.883 -3.731 1.00 0.00 C ATOM 137 CD1 LEU A 11 1.743 5.718 -2.679 1.00 0.00 C ATOM 138 CD2 LEU A 11 2.917 5.725 -4.907 1.00 0.00 C ATOM 0 H LEU A 11 1.401 2.584 -1.572 1.00 0.00 H new ATOM 0 HA LEU A 11 2.788 2.106 -3.227 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.151 4.705 -2.399 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.374 3.898 -3.938 1.00 0.00 H new ATOM 0 HG LEU A 11 1.750 4.154 -4.096 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.922 6.259 -3.150 1.00 0.00 H new ATOM 0 HD12 LEU A 11 1.347 5.062 -1.904 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.438 6.429 -2.232 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.064 6.277 -5.301 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.685 6.427 -4.583 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.322 5.078 -5.686 1.00 0.00 H new ATOM 149 N PHE A 12 4.329 0.883 -1.276 1.00 0.00 N ATOM 150 CA PHE A 12 5.408 0.019 -0.779 1.00 0.00 C ATOM 151 C PHE A 12 5.720 -1.105 -1.766 1.00 0.00 C ATOM 152 O PHE A 12 4.977 -1.314 -2.731 1.00 0.00 O ATOM 153 CB PHE A 12 5.019 -0.572 0.589 1.00 0.00 C ATOM 154 CG PHE A 12 4.993 0.413 1.745 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.490 1.700 1.606 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.475 0.031 2.980 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.473 2.579 2.669 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.463 0.905 4.053 1.00 0.00 C ATOM 159 CZ PHE A 12 4.961 2.181 3.896 1.00 0.00 C ATOM 0 H PHE A 12 3.398 0.589 -0.979 1.00 0.00 H new ATOM 0 HA PHE A 12 6.305 0.628 -0.669 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.033 -1.028 0.501 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.719 -1.372 0.832 1.00 0.00 H new ATOM 0 HD1 PHE A 12 4.105 2.018 0.648 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.868 -0.966 3.112 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.079 3.576 2.541 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.846 0.589 5.012 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.950 2.866 4.731 1.00 0.00 H new