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+ -109:sc= 0.082 (180deg=-0.00459) 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 -16.525 -2.235 -0.472 1.00 0.00 N ATOM 2 CA TYR A 1 -15.796 -1.214 0.330 1.00 0.00 C ATOM 3 C TYR A 1 -14.496 -0.801 -0.357 1.00 0.00 C ATOM 4 O TYR A 1 -14.041 -1.457 -1.292 1.00 0.00 O ATOM 5 CB TYR A 1 -15.500 -1.793 1.716 1.00 0.00 C ATOM 6 CG TYR A 1 -16.554 -1.467 2.751 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.829 -2.016 2.673 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.275 -0.608 3.808 1.00 0.00 C ATOM 9 CE1 TYR A 1 -18.793 -1.720 3.618 1.00 0.00 C ATOM 10 CE2 TYR A 1 -17.235 -0.307 4.757 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.492 -0.867 4.657 1.00 0.00 C ATOM 12 OH TYR A 1 -19.450 -0.570 5.599 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.377 -1.807 -0.887 1.00 0.00 H new ATOM 0 H2 TYR A 1 -15.908 -2.585 -1.232 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.800 -3.028 0.143 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.418 -0.324 0.423 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.406 -2.876 1.635 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.537 -1.415 2.060 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -18.070 -2.685 1.860 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -15.292 -0.168 3.889 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -19.778 -2.156 3.542 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -17.002 0.363 5.572 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.075 0.045 6.264 1.00 0.00 H new ATOM 24 N THR A 2 -13.908 0.294 0.114 1.00 0.00 N ATOM 25 CA THR A 2 -12.663 0.798 -0.458 1.00 0.00 C ATOM 26 C THR A 2 -11.467 0.409 0.407 1.00 0.00 C ATOM 27 O THR A 2 -11.540 0.441 1.636 1.00 0.00 O ATOM 28 CB THR A 2 -12.728 2.319 -0.606 1.00 0.00 C ATOM 29 OG1 THR A 2 -14.043 2.735 -0.932 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.799 2.857 -1.672 1.00 0.00 C ATOM 0 H THR A 2 -14.272 0.849 0.889 1.00 0.00 H new ATOM 0 HA THR A 2 -12.535 0.348 -1.442 1.00 0.00 H new ATOM 0 HB THR A 2 -12.415 2.717 0.359 1.00 0.00 H new ATOM 0 HG1 THR A 2 -14.065 3.711 -1.021 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.895 3.941 -1.725 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.770 2.595 -1.424 1.00 0.00 H new ATOM 0 HG23 THR A 2 -12.061 2.422 -2.636 1.00 0.00 H new ATOM 38 N ILE A 3 -10.366 0.041 -0.245 1.00 0.00 N ATOM 39 CA ILE A 3 -9.152 -0.357 0.461 1.00 0.00 C ATOM 40 C ILE A 3 -7.920 0.293 -0.152 1.00 0.00 C ATOM 41 O ILE A 3 -7.791 0.382 -1.373 1.00 0.00 O ATOM 42 CB ILE A 3 -8.972 -1.889 0.470 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.919 -2.506 1.490 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.532 -2.275 0.787 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.307 -3.933 1.169 1.00 0.00 C ATOM 0 H ILE A 3 -10.291 0.010 -1.262 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.262 -0.014 1.490 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.207 -2.270 -0.524 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.449 -2.478 2.473 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.821 -1.898 1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.438 -3.361 0.786 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.868 -1.852 0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.259 -1.888 1.769 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.983 -4.308 1.938 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.806 -3.965 0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.412 -4.555 1.137 1.00 0.00 H new ATOM 57 N ALA A 4 -7.020 0.746 0.709 1.00 0.00 N ATOM 58 CA ALA A 4 -5.793 1.393 0.258 1.00 0.00 C ATOM 59 C ALA A 4 -4.578 0.880 1.026 1.00 0.00 C ATOM 60 O ALA A 4 -4.608 0.756 2.250 1.00 0.00 O ATOM 61 CB ALA A 4 -5.909 2.902 0.405 1.00 0.00 C ATOM 0 H ALA A 4 -7.115 0.678 1.722 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.652 1.147 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.987 3.373 0.065 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.744 3.263 -0.196 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.080 3.154 1.452 1.00 0.00 H new ATOM 67 N ALA A 5 -3.510 0.590 0.293 1.00 0.00 N ATOM 68 CA ALA A 5 -2.277 0.097 0.895 1.00 0.00 C ATOM 69 C ALA A 5 -1.061 0.702 0.201 1.00 0.00 C ATOM 70 O ALA A 5 -0.950 0.654 -1.025 1.00 0.00 O ATOM 71 CB ALA A 5 -2.229 -1.422 0.830 1.00 0.00 C ATOM 0 H ALA A 5 -3.473 0.688 -0.722 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.258 0.400 1.942 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.303 -1.776 1.283 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.080 -1.836 1.371 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.270 -1.743 -0.211 1.00 0.00 H new ATOM 77 N LEU A 6 -0.156 1.276 0.984 1.00 0.00 N ATOM 78 CA LEU A 6 1.043 1.893 0.429 1.00 0.00 C ATOM 79 C LEU A 6 2.275 1.029 0.676 1.00 0.00 C ATOM 80 O LEU A 6 2.623 0.739 1.820 1.00 0.00 O ATOM 81 CB LEU A 6 1.254 3.280 1.037 1.00 0.00 C ATOM 82 CG LEU A 6 2.426 4.073 0.454 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.283 4.215 -1.055 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.521 5.440 1.114 1.00 0.00 C ATOM 0 H LEU A 6 -0.228 1.327 2.000 1.00 0.00 H new ATOM 0 HA LEU A 6 0.901 1.988 -0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.341 3.860 0.904 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.408 3.170 2.110 1.00 0.00 H new ATOM 0 HG LEU A 6 3.346 3.526 0.658 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.127 4.782 -1.449 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.265 3.226 -1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.355 4.739 -1.285 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.359 5.992 0.689 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.598 5.993 0.941 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.674 5.317 2.186 1.00 0.00 H new ATOM 96 N LEU A 7 2.935 0.631 -0.406 1.00 0.00 N ATOM 97 CA LEU A 7 4.134 -0.192 -0.312 1.00 0.00 C ATOM 98 C LEU A 7 5.252 0.400 -1.188 1.00 0.00 C ATOM 99 O LEU A 7 5.094 0.517 -2.404 1.00 0.00 O ATOM 100 CB LEU A 7 3.796 -1.633 -0.745 1.00 0.00 C ATOM 101 CG LEU A 7 2.702 -2.315 0.079 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.477 -3.740 -0.404 1.00 0.00 C ATOM 103 CD2 LEU A 7 3.061 -2.300 1.556 1.00 0.00 C ATOM 0 H LEU A 7 2.659 0.866 -1.359 1.00 0.00 H new ATOM 0 HA LEU A 7 4.489 -0.209 0.718 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.488 -1.620 -1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.702 -2.236 -0.688 1.00 0.00 H new ATOM 0 HG LEU A 7 1.774 -1.759 -0.055 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.695 -4.208 0.195 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.173 -3.726 -1.451 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.401 -4.309 -0.302 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.272 -2.789 2.127 1.00 0.00 H new ATOM 0 HD22 LEU A 7 4.001 -2.831 1.707 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.168 -1.269 1.894 1.00 0.00 H new ATOM 115 N SER A 8 6.383 0.774 -0.567 1.00 0.00 N ATOM 116 CA SER A 8 7.489 1.341 -1.296 1.00 0.00 C ATOM 117 C SER A 8 8.667 0.382 -1.273 1.00 0.00 C ATOM 118 O SER A 8 9.353 0.232 -0.262 1.00 0.00 O ATOM 119 CB SER A 8 7.896 2.683 -0.683 1.00 0.00 C ATOM 120 OG SER A 8 7.282 3.763 -1.365 1.00 0.00 O ATOM 0 H SER A 8 6.539 0.687 0.437 1.00 0.00 H new ATOM 0 HA SER A 8 7.182 1.507 -2.329 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.614 2.706 0.370 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.980 2.792 -0.725 1.00 0.00 H new ATOM 0 HG SER A 8 7.557 4.609 -0.953 1.00 0.00 H new ATOM 126 N PRO A 9 8.903 -0.273 -2.404 1.00 0.00 N ATOM 127 CA PRO A 9 9.994 -1.237 -2.565 1.00 0.00 C ATOM 128 C PRO A 9 11.366 -0.585 -2.418 1.00 0.00 C ATOM 129 O PRO A 9 11.573 0.552 -2.846 1.00 0.00 O ATOM 130 CB PRO A 9 9.805 -1.765 -3.994 1.00 0.00 C ATOM 131 CG PRO A 9 8.407 -1.399 -4.368 1.00 0.00 C ATOM 132 CD PRO A 9 8.090 -0.140 -3.613 1.00 0.00 C ATOM 0 HA PRO A 9 9.961 -2.016 -1.803 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.525 -1.316 -4.678 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.954 -2.844 -4.038 1.00 0.00 H new ATOM 0 HG2 PRO A 9 8.320 -1.241 -5.443 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.712 -2.196 -4.105 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.355 0.751 -4.183 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.028 -0.065 -3.380 1.00 0.00 H new ATOM 140 N TYR A 10 12.297 -1.310 -1.811 1.00 0.00 N ATOM 141 CA TYR A 10 13.649 -0.804 -1.609 1.00 0.00 C ATOM 142 C TYR A 10 14.679 -1.748 -2.220 1.00 0.00 C ATOM 143 O TYR A 10 14.652 -2.955 -1.976 1.00 0.00 O ATOM 144 CB TYR A 10 13.927 -0.620 -0.115 1.00 0.00 C ATOM 145 CG TYR A 10 13.591 0.761 0.398 1.00 0.00 C ATOM 146 CD1 TYR A 10 12.291 1.092 0.757 1.00 0.00 C ATOM 147 CD2 TYR A 10 14.575 1.733 0.526 1.00 0.00 C ATOM 148 CE1 TYR A 10 11.981 2.355 1.228 1.00 0.00 C ATOM 149 CE2 TYR A 10 14.273 2.997 0.996 1.00 0.00 C ATOM 150 CZ TYR A 10 12.974 3.302 1.346 1.00 0.00 C ATOM 151 OH TYR A 10 12.669 4.560 1.815 1.00 0.00 O ATOM 0 H TYR A 10 12.141 -2.251 -1.450 1.00 0.00 H new ATOM 0 HA TYR A 10 13.729 0.162 -2.108 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.352 -1.357 0.446 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.980 -0.824 0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.510 0.352 0.667 1.00 0.00 H new ATOM 0 HD2 TYR A 10 15.593 1.497 0.254 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.965 2.597 1.502 1.00 0.00 H new ATOM 0 HE2 TYR A 10 15.050 3.742 1.089 1.00 0.00 H new ATOM 0 HH TYR A 10 13.482 5.107 1.838 1.00 0.00 H new ATOM 161 N SER A 11 15.586 -1.193 -3.017 1.00 0.00 N ATOM 162 CA SER A 11 16.624 -1.987 -3.663 1.00 0.00 C ATOM 163 C SER A 11 18.002 -1.377 -3.428 1.00 0.00 C ATOM 164 O SER A 11 18.981 -2.146 -3.339 1.00 0.00 O ATOM 165 CB SER A 11 16.351 -2.094 -5.165 1.00 0.00 C ATOM 166 OG SER A 11 16.371 -0.817 -5.781 1.00 0.00 O ATOM 167 OXT SER A 11 18.089 -0.134 -3.337 1.00 0.00 O ATOM 0 H SER A 11 15.623 -0.196 -3.231 1.00 0.00 H new ATOM 0 HA SER A 11 16.609 -2.985 -3.225 1.00 0.00 H new ATOM 0 HB2 SER A 11 17.100 -2.736 -5.629 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.382 -2.565 -5.329 1.00 0.00 H new ATOM 0 HG SER A 11 16.196 -0.914 -6.740 1.00 0.00 H new TER 173 SER A 11