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+ 138:sc= 0.0613 (180deg=0) 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 180:sc= 0 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 -16.581 -2.265 -0.909 1.00 0.00 N ATOM 2 CA TYR A 1 -15.762 -1.635 0.160 1.00 0.00 C ATOM 3 C TYR A 1 -14.559 -0.901 -0.424 1.00 0.00 C ATOM 4 O TYR A 1 -14.184 -1.121 -1.576 1.00 0.00 O ATOM 5 CB TYR A 1 -15.298 -2.727 1.126 1.00 0.00 C ATOM 6 CG TYR A 1 -16.183 -2.878 2.343 1.00 0.00 C ATOM 7 CD1 TYR A 1 -15.977 -2.099 3.474 1.00 0.00 C ATOM 8 CD2 TYR A 1 -17.226 -3.798 2.361 1.00 0.00 C ATOM 9 CE1 TYR A 1 -16.782 -2.233 4.589 1.00 0.00 C ATOM 10 CE2 TYR A 1 -18.036 -3.937 3.472 1.00 0.00 C ATOM 11 CZ TYR A 1 -17.810 -3.153 4.583 1.00 0.00 C ATOM 12 OH TYR A 1 -18.611 -3.289 5.693 1.00 0.00 O ATOM 0 H1 TYR A 1 -16.875 -3.216 -0.607 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.424 -1.683 -1.089 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.018 -2.338 -1.780 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.369 -0.899 0.688 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.261 -3.678 0.595 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.282 -2.504 1.452 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -15.174 -1.376 3.482 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -17.406 -4.414 1.492 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -16.607 -1.620 5.461 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -18.842 -4.656 3.470 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.288 -3.978 5.526 1.00 0.00 H new ATOM 24 N THR A 2 -13.957 -0.028 0.379 1.00 0.00 N ATOM 25 CA THR A 2 -12.795 0.740 -0.055 1.00 0.00 C ATOM 26 C THR A 2 -11.590 0.447 0.834 1.00 0.00 C ATOM 27 O THR A 2 -11.692 0.474 2.061 1.00 0.00 O ATOM 28 CB THR A 2 -13.112 2.237 -0.033 1.00 0.00 C ATOM 29 OG1 THR A 2 -14.405 2.485 -0.558 1.00 0.00 O ATOM 30 CG2 THR A 2 -12.129 3.070 -0.827 1.00 0.00 C ATOM 0 H THR A 2 -14.256 0.165 1.335 1.00 0.00 H new ATOM 0 HA THR A 2 -12.551 0.444 -1.075 1.00 0.00 H new ATOM 0 HB THR A 2 -13.048 2.528 1.015 1.00 0.00 H new ATOM 0 HG1 THR A 2 -14.589 3.447 -0.534 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.413 4.121 -0.769 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.128 2.941 -0.416 1.00 0.00 H new ATOM 0 HG23 THR A 2 -12.138 2.749 -1.869 1.00 0.00 H new ATOM 38 N ILE A 3 -10.452 0.161 0.208 1.00 0.00 N ATOM 39 CA ILE A 3 -9.231 -0.143 0.945 1.00 0.00 C ATOM 40 C ILE A 3 -8.011 0.449 0.263 1.00 0.00 C ATOM 41 O ILE A 3 -7.883 0.411 -0.960 1.00 0.00 O ATOM 42 CB ILE A 3 -9.036 -1.662 1.123 1.00 0.00 C ATOM 43 CG1 ILE A 3 -10.026 -2.181 2.155 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.608 -1.996 1.551 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.048 -3.690 2.268 1.00 0.00 C ATOM 0 H ILE A 3 -10.351 0.134 -0.807 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.340 0.311 1.930 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.215 -2.146 0.163 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.780 -1.756 3.128 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -11.025 -1.830 1.897 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.506 -3.075 1.667 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.909 -1.645 0.792 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.389 -1.507 2.500 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.776 -3.988 3.022 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.324 -4.123 1.306 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.060 -4.048 2.557 1.00 0.00 H new ATOM 57 N ALA A 4 -7.119 0.995 1.073 1.00 0.00 N ATOM 58 CA ALA A 4 -5.896 1.606 0.565 1.00 0.00 C ATOM 59 C ALA A 4 -4.661 0.807 0.973 1.00 0.00 C ATOM 60 O ALA A 4 -4.566 0.321 2.100 1.00 0.00 O ATOM 61 CB ALA A 4 -5.783 3.042 1.055 1.00 0.00 C ATOM 0 H ALA A 4 -7.217 1.029 2.088 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.948 1.604 -0.524 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.866 3.487 0.669 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.641 3.615 0.703 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.761 3.054 2.145 1.00 0.00 H new ATOM 67 N ALA A 5 -3.716 0.683 0.046 1.00 0.00 N ATOM 68 CA ALA A 5 -2.479 -0.048 0.297 1.00 0.00 C ATOM 69 C ALA A 5 -1.282 0.709 -0.266 1.00 0.00 C ATOM 70 O ALA A 5 -1.312 1.178 -1.404 1.00 0.00 O ATOM 71 CB ALA A 5 -2.556 -1.443 -0.306 1.00 0.00 C ATOM 0 H ALA A 5 -3.784 1.082 -0.890 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.349 -0.141 1.375 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.625 -1.976 -0.110 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.387 -1.988 0.142 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.711 -1.366 -1.382 1.00 0.00 H new ATOM 77 N LEU A 6 -0.232 0.828 0.538 1.00 0.00 N ATOM 78 CA LEU A 6 0.972 1.534 0.117 1.00 0.00 C ATOM 79 C LEU A 6 2.206 0.660 0.301 1.00 0.00 C ATOM 80 O LEU A 6 2.488 0.190 1.403 1.00 0.00 O ATOM 81 CB LEU A 6 1.129 2.833 0.908 1.00 0.00 C ATOM 82 CG LEU A 6 2.408 3.621 0.618 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.417 4.117 -0.822 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.544 4.787 1.587 1.00 0.00 C ATOM 0 H LEU A 6 -0.190 0.446 1.483 1.00 0.00 H new ATOM 0 HA LEU A 6 0.873 1.772 -0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.272 3.473 0.699 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.099 2.598 1.972 1.00 0.00 H new ATOM 0 HG LEU A 6 3.261 2.957 0.755 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.334 4.675 -1.009 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.366 3.265 -1.500 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.557 4.766 -0.989 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.459 5.338 1.368 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.686 5.451 1.480 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.584 4.408 2.608 1.00 0.00 H new ATOM 96 N LEU A 7 2.940 0.449 -0.786 1.00 0.00 N ATOM 97 CA LEU A 7 4.144 -0.367 -0.745 1.00 0.00 C ATOM 98 C LEU A 7 5.308 0.370 -1.429 1.00 0.00 C ATOM 99 O LEU A 7 5.234 0.688 -2.617 1.00 0.00 O ATOM 100 CB LEU A 7 3.856 -1.718 -1.434 1.00 0.00 C ATOM 101 CG LEU A 7 2.717 -2.527 -0.811 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.535 -3.848 -1.545 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.976 -2.765 0.669 1.00 0.00 C ATOM 0 H LEU A 7 2.721 0.832 -1.705 1.00 0.00 H new ATOM 0 HA LEU A 7 4.434 -0.552 0.289 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.620 -1.532 -2.482 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.764 -2.321 -1.414 1.00 0.00 H new ATOM 0 HG LEU A 7 1.795 -1.953 -0.908 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.720 -4.409 -1.087 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.299 -3.653 -2.591 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.455 -4.429 -1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.155 -3.342 1.094 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.908 -3.316 0.791 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.051 -1.807 1.184 1.00 0.00 H new ATOM 115 N SER A 8 6.385 0.641 -0.673 1.00 0.00 N ATOM 116 CA SER A 8 7.535 1.327 -1.207 1.00 0.00 C ATOM 117 C SER A 8 8.776 0.475 -1.001 1.00 0.00 C ATOM 118 O SER A 8 9.296 0.355 0.108 1.00 0.00 O ATOM 119 CB SER A 8 7.710 2.687 -0.525 1.00 0.00 C ATOM 120 OG SER A 8 8.014 3.697 -1.471 1.00 0.00 O ATOM 0 H SER A 8 6.467 0.387 0.312 1.00 0.00 H new ATOM 0 HA SER A 8 7.385 1.494 -2.274 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.797 2.949 0.010 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.508 2.626 0.215 1.00 0.00 H new ATOM 0 HG SER A 8 8.119 4.556 -1.010 1.00 0.00 H new ATOM 126 N PRO A 9 9.252 -0.128 -2.086 1.00 0.00 N ATOM 127 CA PRO A 9 10.435 -0.989 -2.075 1.00 0.00 C ATOM 128 C PRO A 9 11.731 -0.196 -1.958 1.00 0.00 C ATOM 129 O PRO A 9 11.861 0.888 -2.527 1.00 0.00 O ATOM 130 CB PRO A 9 10.360 -1.701 -3.426 1.00 0.00 C ATOM 131 CG PRO A 9 9.603 -0.767 -4.306 1.00 0.00 C ATOM 132 CD PRO A 9 8.637 -0.031 -3.413 1.00 0.00 C ATOM 0 HA PRO A 9 10.442 -1.665 -1.220 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.355 -1.901 -3.824 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.853 -2.662 -3.339 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.277 -0.071 -4.806 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.072 -1.313 -5.086 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.515 1.007 -3.723 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.647 -0.487 -3.431 1.00 0.00 H new ATOM 140 N TYR A 10 12.687 -0.745 -1.217 1.00 0.00 N ATOM 141 CA TYR A 10 13.976 -0.093 -1.022 1.00 0.00 C ATOM 142 C TYR A 10 15.116 -1.078 -1.257 1.00 0.00 C ATOM 143 O TYR A 10 14.953 -2.285 -1.082 1.00 0.00 O ATOM 144 CB TYR A 10 14.070 0.486 0.391 1.00 0.00 C ATOM 145 CG TYR A 10 13.264 1.752 0.586 1.00 0.00 C ATOM 146 CD1 TYR A 10 13.597 2.921 -0.088 1.00 0.00 C ATOM 147 CD2 TYR A 10 12.172 1.778 1.445 1.00 0.00 C ATOM 148 CE1 TYR A 10 12.865 4.080 0.089 1.00 0.00 C ATOM 149 CE2 TYR A 10 11.435 2.933 1.627 1.00 0.00 C ATOM 150 CZ TYR A 10 11.785 4.081 0.946 1.00 0.00 C ATOM 151 OH TYR A 10 11.054 5.235 1.124 1.00 0.00 O ATOM 0 H TYR A 10 12.593 -1.642 -0.741 1.00 0.00 H new ATOM 0 HA TYR A 10 14.061 0.719 -1.744 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.729 -0.264 1.105 1.00 0.00 H new ATOM 0 HB3 TYR A 10 15.115 0.693 0.620 1.00 0.00 H new ATOM 0 HD1 TYR A 10 14.442 2.924 -0.761 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.895 0.881 1.979 1.00 0.00 H new ATOM 0 HE1 TYR A 10 13.138 4.980 -0.441 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.589 2.937 2.299 1.00 0.00 H new ATOM 0 HH TYR A 10 10.327 5.067 1.759 1.00 0.00 H new ATOM 161 N SER A 11 16.270 -0.556 -1.657 1.00 0.00 N ATOM 162 CA SER A 11 17.437 -1.392 -1.916 1.00 0.00 C ATOM 163 C SER A 11 18.569 -1.052 -0.953 1.00 0.00 C ATOM 164 O SER A 11 19.289 -0.065 -1.213 1.00 0.00 O ATOM 165 CB SER A 11 17.905 -1.217 -3.363 1.00 0.00 C ATOM 166 OG SER A 11 17.625 -2.373 -4.133 1.00 0.00 O ATOM 167 OXT SER A 11 18.727 -1.774 0.054 1.00 0.00 O ATOM 0 H SER A 11 16.423 0.441 -1.809 1.00 0.00 H new ATOM 0 HA SER A 11 17.153 -2.433 -1.760 1.00 0.00 H new ATOM 0 HB2 SER A 11 17.411 -0.353 -3.806 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.976 -1.015 -3.380 1.00 0.00 H new ATOM 0 HG SER A 11 17.932 -2.235 -5.053 1.00 0.00 H new TER 173 SER A 11