USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 87 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 TYR N :NH3+ 152:sc= 0.3 (180deg=0.0692) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 36:sc= 0.854 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -16.860 -0.556 2.185 1.00 0.00 N ATOM 2 CA TYR A 1 -15.649 0.101 2.746 1.00 0.00 C ATOM 3 C TYR A 1 -14.568 0.259 1.681 1.00 0.00 C ATOM 4 O TYR A 1 -14.584 -0.430 0.661 1.00 0.00 O ATOM 5 CB TYR A 1 -15.122 -0.744 3.909 1.00 0.00 C ATOM 6 CG TYR A 1 -15.940 -0.612 5.175 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.064 -1.399 5.383 1.00 0.00 C ATOM 8 CD2 TYR A 1 -15.586 0.302 6.161 1.00 0.00 C ATOM 9 CE1 TYR A 1 -17.815 -1.281 6.537 1.00 0.00 C ATOM 10 CE2 TYR A 1 -16.331 0.425 7.317 1.00 0.00 C ATOM 11 CZ TYR A 1 -17.444 -0.368 7.501 1.00 0.00 C ATOM 12 OH TYR A 1 -18.189 -0.247 8.652 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.357 -1.070 2.940 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.492 0.166 1.783 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.579 -1.224 1.439 1.00 0.00 H new ATOM 0 HA TYR A 1 -15.916 1.097 3.099 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.103 -1.791 3.607 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.093 -0.454 4.120 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -17.357 -2.116 4.630 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -14.715 0.925 6.021 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -18.688 -1.900 6.683 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -16.043 1.139 8.074 1.00 0.00 H new ATOM 0 HH TYR A 1 -17.792 0.440 9.228 1.00 0.00 H new ATOM 24 N THR A 2 -13.631 1.170 1.925 1.00 0.00 N ATOM 25 CA THR A 2 -12.544 1.416 0.985 1.00 0.00 C ATOM 26 C THR A 2 -11.206 0.980 1.574 1.00 0.00 C ATOM 27 O THR A 2 -10.911 1.247 2.738 1.00 0.00 O ATOM 28 CB THR A 2 -12.493 2.897 0.609 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.786 3.378 0.291 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.592 3.183 -0.573 1.00 0.00 C ATOM 0 H THR A 2 -13.603 1.749 2.764 1.00 0.00 H new ATOM 0 HA THR A 2 -12.733 0.828 0.087 1.00 0.00 H new ATOM 0 HB THR A 2 -12.088 3.404 1.485 1.00 0.00 H new ATOM 0 HG1 THR A 2 -13.733 4.328 0.055 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.601 4.252 -0.787 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.575 2.868 -0.340 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.950 2.635 -1.445 1.00 0.00 H new ATOM 38 N ILE A 3 -10.401 0.306 0.759 1.00 0.00 N ATOM 39 CA ILE A 3 -9.094 -0.170 1.195 1.00 0.00 C ATOM 40 C ILE A 3 -7.976 0.495 0.410 1.00 0.00 C ATOM 41 O ILE A 3 -8.066 0.666 -0.806 1.00 0.00 O ATOM 42 CB ILE A 3 -8.973 -1.702 1.063 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.772 -2.372 2.170 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.516 -2.149 1.121 1.00 0.00 C ATOM 45 CD1 ILE A 3 -9.963 -3.857 1.961 1.00 0.00 C ATOM 0 H ILE A 3 -10.632 0.077 -0.208 1.00 0.00 H new ATOM 0 HA ILE A 3 -8.998 0.097 2.247 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.373 -1.998 0.093 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.267 -2.209 3.122 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.749 -1.895 2.242 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.464 -3.234 1.025 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.961 -1.686 0.306 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.081 -1.848 2.074 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.541 -4.269 2.788 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.496 -4.027 1.025 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.990 -4.347 1.919 1.00 0.00 H new ATOM 57 N ALA A 4 -6.923 0.864 1.120 1.00 0.00 N ATOM 58 CA ALA A 4 -5.774 1.512 0.501 1.00 0.00 C ATOM 59 C ALA A 4 -4.469 0.868 0.962 1.00 0.00 C ATOM 60 O ALA A 4 -4.209 0.760 2.160 1.00 0.00 O ATOM 61 CB ALA A 4 -5.772 2.999 0.819 1.00 0.00 C ATOM 0 H ALA A 4 -6.838 0.727 2.127 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.852 1.384 -0.579 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.908 3.470 0.350 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.686 3.454 0.437 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.721 3.140 1.899 1.00 0.00 H new ATOM 67 N ALA A 5 -3.655 0.440 0.002 1.00 0.00 N ATOM 68 CA ALA A 5 -2.381 -0.195 0.310 1.00 0.00 C ATOM 69 C ALA A 5 -1.224 0.527 -0.373 1.00 0.00 C ATOM 70 O ALA A 5 -1.226 0.710 -1.590 1.00 0.00 O ATOM 71 CB ALA A 5 -2.410 -1.658 -0.104 1.00 0.00 C ATOM 0 H ALA A 5 -3.856 0.522 -0.995 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.225 -0.134 1.387 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.452 -2.122 0.131 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.205 -2.173 0.435 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.594 -1.729 -1.176 1.00 0.00 H new ATOM 77 N LEU A 6 -0.235 0.930 0.419 1.00 0.00 N ATOM 78 CA LEU A 6 0.932 1.628 -0.109 1.00 0.00 C ATOM 79 C LEU A 6 2.121 0.680 -0.225 1.00 0.00 C ATOM 80 O LEU A 6 2.402 -0.093 0.691 1.00 0.00 O ATOM 81 CB LEU A 6 1.291 2.814 0.788 1.00 0.00 C ATOM 82 CG LEU A 6 2.444 3.686 0.281 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.097 4.301 -1.069 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.780 4.769 1.297 1.00 0.00 C ATOM 0 H LEU A 6 -0.219 0.785 1.429 1.00 0.00 H new ATOM 0 HA LEU A 6 0.687 1.999 -1.104 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.407 3.441 0.907 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.549 2.436 1.777 1.00 0.00 H new ATOM 0 HG LEU A 6 3.323 3.055 0.151 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.928 4.917 -1.413 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.910 3.508 -1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.205 4.919 -0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.601 5.379 0.920 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.905 5.399 1.460 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.074 4.306 2.239 1.00 0.00 H new ATOM 96 N LEU A 7 2.815 0.741 -1.356 1.00 0.00 N ATOM 97 CA LEU A 7 3.971 -0.116 -1.591 1.00 0.00 C ATOM 98 C LEU A 7 5.257 0.725 -1.685 1.00 0.00 C ATOM 99 O LEU A 7 5.374 1.590 -2.554 1.00 0.00 O ATOM 100 CB LEU A 7 3.745 -0.933 -2.882 1.00 0.00 C ATOM 101 CG LEU A 7 2.517 -1.846 -2.863 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.447 -2.674 -4.138 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.541 -2.748 -1.635 1.00 0.00 C ATOM 0 H LEU A 7 2.597 1.375 -2.125 1.00 0.00 H new ATOM 0 HA LEU A 7 4.089 -0.804 -0.754 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.652 -0.242 -3.720 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.629 -1.542 -3.068 1.00 0.00 H new ATOM 0 HG LEU A 7 1.624 -1.223 -2.812 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.567 -3.317 -4.106 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.380 -2.010 -5.000 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.343 -3.289 -4.222 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.660 -3.390 -1.638 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.440 -3.364 -1.654 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.540 -2.135 -0.733 1.00 0.00 H new ATOM 115 N SER A 8 6.223 0.466 -0.786 1.00 0.00 N ATOM 116 CA SER A 8 7.468 1.192 -0.784 1.00 0.00 C ATOM 117 C SER A 8 8.633 0.217 -0.738 1.00 0.00 C ATOM 118 O SER A 8 8.927 -0.386 0.295 1.00 0.00 O ATOM 119 CB SER A 8 7.531 2.137 0.417 1.00 0.00 C ATOM 120 OG SER A 8 7.444 1.421 1.638 1.00 0.00 O ATOM 0 H SER A 8 6.148 -0.245 -0.058 1.00 0.00 H new ATOM 0 HA SER A 8 7.531 1.784 -1.697 1.00 0.00 H new ATOM 0 HB2 SER A 8 8.462 2.703 0.390 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.717 2.860 0.357 1.00 0.00 H new ATOM 0 HG SER A 8 7.914 0.566 1.550 1.00 0.00 H new ATOM 126 N PRO A 9 9.302 0.063 -1.875 1.00 0.00 N ATOM 127 CA PRO A 9 10.452 -0.834 -2.020 1.00 0.00 C ATOM 128 C PRO A 9 11.566 -0.511 -1.029 1.00 0.00 C ATOM 129 O PRO A 9 11.820 0.654 -0.724 1.00 0.00 O ATOM 130 CB PRO A 9 10.925 -0.580 -3.454 1.00 0.00 C ATOM 131 CG PRO A 9 9.732 -0.028 -4.159 1.00 0.00 C ATOM 132 CD PRO A 9 8.958 0.744 -3.126 1.00 0.00 C ATOM 0 HA PRO A 9 10.185 -1.872 -1.823 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.758 0.123 -3.477 1.00 0.00 H new ATOM 0 HB3 PRO A 9 11.272 -1.500 -3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.031 0.618 -4.985 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.125 -0.828 -4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.249 1.794 -3.106 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.886 0.714 -3.320 1.00 0.00 H new ATOM 140 N TYR A 10 12.227 -1.551 -0.529 1.00 0.00 N ATOM 141 CA TYR A 10 13.313 -1.378 0.428 1.00 0.00 C ATOM 142 C TYR A 10 14.574 -2.093 -0.048 1.00 0.00 C ATOM 143 O TYR A 10 14.502 -3.165 -0.647 1.00 0.00 O ATOM 144 CB TYR A 10 12.897 -1.905 1.804 1.00 0.00 C ATOM 145 CG TYR A 10 12.984 -0.869 2.902 1.00 0.00 C ATOM 146 CD1 TYR A 10 14.187 -0.611 3.547 1.00 0.00 C ATOM 147 CD2 TYR A 10 11.862 -0.147 3.291 1.00 0.00 C ATOM 148 CE1 TYR A 10 14.270 0.334 4.551 1.00 0.00 C ATOM 149 CE2 TYR A 10 11.937 0.802 4.294 1.00 0.00 C ATOM 150 CZ TYR A 10 13.144 1.039 4.921 1.00 0.00 C ATOM 151 OH TYR A 10 13.222 1.983 5.919 1.00 0.00 O ATOM 0 H TYR A 10 12.029 -2.522 -0.771 1.00 0.00 H new ATOM 0 HA TYR A 10 13.530 -0.313 0.508 1.00 0.00 H new ATOM 0 HB2 TYR A 10 11.874 -2.277 1.747 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.530 -2.753 2.065 1.00 0.00 H new ATOM 0 HD1 TYR A 10 15.072 -1.158 3.259 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.917 -0.330 2.802 1.00 0.00 H new ATOM 0 HE1 TYR A 10 15.213 0.520 5.044 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.056 1.355 4.585 1.00 0.00 H new ATOM 0 HH TYR A 10 12.340 2.388 6.056 1.00 0.00 H new ATOM 161 N SER A 11 15.728 -1.492 0.225 1.00 0.00 N ATOM 162 CA SER A 11 17.005 -2.071 -0.176 1.00 0.00 C ATOM 163 C SER A 11 17.676 -2.776 1.000 1.00 0.00 C ATOM 164 O SER A 11 18.405 -3.762 0.760 1.00 0.00 O ATOM 165 CB SER A 11 17.929 -0.985 -0.730 1.00 0.00 C ATOM 166 OG SER A 11 17.377 -0.392 -1.893 1.00 0.00 O ATOM 167 OXT SER A 11 17.467 -2.336 2.150 1.00 0.00 O ATOM 0 H SER A 11 15.805 -0.605 0.722 1.00 0.00 H new ATOM 0 HA SER A 11 16.813 -2.808 -0.956 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.093 -0.220 0.029 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.902 -1.416 -0.964 1.00 0.00 H new ATOM 0 HG SER A 11 17.985 0.300 -2.227 1.00 0.00 H new TER 173 SER A 11