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= 0.0589 (180deg=0.000613) 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 -16.835 -1.472 -0.402 1.00 0.00 N ATOM 2 CA TYR A 1 -15.853 -1.200 0.680 1.00 0.00 C ATOM 3 C TYR A 1 -14.685 -0.365 0.170 1.00 0.00 C ATOM 4 O TYR A 1 -14.424 -0.313 -1.032 1.00 0.00 O ATOM 5 CB TYR A 1 -15.347 -2.535 1.226 1.00 0.00 C ATOM 6 CG TYR A 1 -16.181 -3.079 2.366 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.392 -3.715 2.126 1.00 0.00 C ATOM 8 CD2 TYR A 1 -15.755 -2.955 3.682 1.00 0.00 C ATOM 9 CE1 TYR A 1 -18.155 -4.212 3.165 1.00 0.00 C ATOM 10 CE2 TYR A 1 -16.512 -3.449 4.727 1.00 0.00 C ATOM 11 CZ TYR A 1 -17.711 -4.076 4.463 1.00 0.00 C ATOM 12 OH TYR A 1 -18.468 -4.570 5.501 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.152 -2.461 -0.342 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.653 -0.839 -0.295 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.388 -1.307 -1.326 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.342 -0.631 1.470 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.331 -3.266 0.418 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.318 -2.413 1.566 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -17.743 -3.823 1.110 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -14.816 -2.464 3.892 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -19.094 -4.704 2.961 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -16.166 -3.345 5.745 1.00 0.00 H new ATOM 0 HH TYR A 1 -18.013 -4.393 6.351 1.00 0.00 H new ATOM 24 N THR A 2 -13.979 0.281 1.092 1.00 0.00 N ATOM 25 CA THR A 2 -12.831 1.109 0.738 1.00 0.00 C ATOM 26 C THR A 2 -11.554 0.546 1.352 1.00 0.00 C ATOM 27 O THR A 2 -11.503 0.267 2.550 1.00 0.00 O ATOM 28 CB THR A 2 -13.044 2.551 1.204 1.00 0.00 C ATOM 29 OG1 THR A 2 -14.259 3.071 0.694 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.932 3.486 0.781 1.00 0.00 C ATOM 0 H THR A 2 -14.182 0.247 2.091 1.00 0.00 H new ATOM 0 HA THR A 2 -12.730 1.103 -0.347 1.00 0.00 H new ATOM 0 HB THR A 2 -13.063 2.502 2.293 1.00 0.00 H new ATOM 0 HG1 THR A 2 -14.376 3.993 1.005 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.145 4.492 1.143 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.987 3.141 1.201 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.862 3.499 -0.307 1.00 0.00 H new ATOM 38 N ILE A 3 -10.527 0.377 0.525 1.00 0.00 N ATOM 39 CA ILE A 3 -9.254 -0.157 0.992 1.00 0.00 C ATOM 40 C ILE A 3 -8.084 0.545 0.323 1.00 0.00 C ATOM 41 O ILE A 3 -8.103 0.814 -0.878 1.00 0.00 O ATOM 42 CB ILE A 3 -9.162 -1.681 0.758 1.00 0.00 C ATOM 43 CG1 ILE A 3 -10.040 -2.396 1.773 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.725 -2.190 0.863 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.227 -3.870 1.484 1.00 0.00 C ATOM 0 H ILE A 3 -10.552 0.602 -0.470 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.202 0.029 2.065 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.508 -1.890 -0.254 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.601 -2.282 2.764 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -11.017 -1.913 1.799 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.707 -3.266 0.692 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -7.107 -1.693 0.115 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.334 -1.974 1.857 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.864 -4.313 2.250 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.695 -3.993 0.507 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.257 -4.367 1.487 1.00 0.00 H new ATOM 57 N ALA A 4 -7.067 0.837 1.118 1.00 0.00 N ATOM 58 CA ALA A 4 -5.875 1.512 0.622 1.00 0.00 C ATOM 59 C ALA A 4 -4.616 0.724 0.968 1.00 0.00 C ATOM 60 O ALA A 4 -4.477 0.214 2.079 1.00 0.00 O ATOM 61 CB ALA A 4 -5.792 2.920 1.190 1.00 0.00 C ATOM 0 H ALA A 4 -7.042 0.617 2.114 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.947 1.574 -0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.897 3.413 0.811 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.673 3.486 0.889 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.747 2.871 2.278 1.00 0.00 H new ATOM 67 N ALA A 5 -3.701 0.628 0.008 1.00 0.00 N ATOM 68 CA ALA A 5 -2.455 -0.101 0.213 1.00 0.00 C ATOM 69 C ALA A 5 -1.274 0.630 -0.414 1.00 0.00 C ATOM 70 O ALA A 5 -1.287 0.951 -1.603 1.00 0.00 O ATOM 71 CB ALA A 5 -2.572 -1.505 -0.356 1.00 0.00 C ATOM 0 H ALA A 5 -3.799 1.045 -0.918 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.274 -0.165 1.286 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.636 -2.041 -0.198 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.382 -2.034 0.145 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.781 -1.448 -1.424 1.00 0.00 H new ATOM 77 N LEU A 6 -0.249 0.885 0.394 1.00 0.00 N ATOM 78 CA LEU A 6 0.949 1.573 -0.075 1.00 0.00 C ATOM 79 C LEU A 6 2.186 0.704 0.133 1.00 0.00 C ATOM 80 O LEU A 6 2.459 0.250 1.245 1.00 0.00 O ATOM 81 CB LEU A 6 1.116 2.908 0.653 1.00 0.00 C ATOM 82 CG LEU A 6 2.394 3.680 0.311 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.371 4.139 -1.139 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.567 4.868 1.246 1.00 0.00 C ATOM 0 H LEU A 6 -0.225 0.624 1.380 1.00 0.00 H new ATOM 0 HA LEU A 6 0.836 1.765 -1.142 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.257 3.539 0.424 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.098 2.723 1.727 1.00 0.00 H new ATOM 0 HG LEU A 6 3.244 3.011 0.445 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.287 4.685 -1.362 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.297 3.271 -1.794 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.512 4.790 -1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.480 5.404 0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.712 5.537 1.146 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.632 4.515 2.275 1.00 0.00 H new ATOM 96 N LEU A 7 2.929 0.471 -0.946 1.00 0.00 N ATOM 97 CA LEU A 7 4.133 -0.348 -0.885 1.00 0.00 C ATOM 98 C LEU A 7 5.336 0.414 -1.469 1.00 0.00 C ATOM 99 O LEU A 7 5.324 0.796 -2.640 1.00 0.00 O ATOM 100 CB LEU A 7 3.884 -1.667 -1.646 1.00 0.00 C ATOM 101 CG LEU A 7 2.737 -2.515 -1.097 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.609 -3.816 -1.875 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.947 -2.791 0.387 1.00 0.00 C ATOM 0 H LEU A 7 2.717 0.839 -1.873 1.00 0.00 H new ATOM 0 HA LEU A 7 4.367 -0.578 0.154 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.678 -1.434 -2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.798 -2.260 -1.626 1.00 0.00 H new ATOM 0 HG LEU A 7 1.807 -1.958 -1.216 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.787 -4.404 -1.468 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.412 -3.595 -2.924 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.536 -4.383 -1.792 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.123 -3.396 0.765 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.885 -3.328 0.528 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.984 -1.847 0.931 1.00 0.00 H new ATOM 115 N SER A 8 6.378 0.631 -0.646 1.00 0.00 N ATOM 116 CA SER A 8 7.559 1.334 -1.084 1.00 0.00 C ATOM 117 C SER A 8 8.780 0.444 -0.916 1.00 0.00 C ATOM 118 O SER A 8 9.264 0.219 0.192 1.00 0.00 O ATOM 119 CB SER A 8 7.737 2.625 -0.282 1.00 0.00 C ATOM 120 OG SER A 8 8.161 3.690 -1.114 1.00 0.00 O ATOM 0 H SER A 8 6.409 0.322 0.325 1.00 0.00 H new ATOM 0 HA SER A 8 7.446 1.591 -2.137 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.796 2.889 0.200 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.468 2.466 0.511 1.00 0.00 H new ATOM 0 HG SER A 8 8.265 4.503 -0.577 1.00 0.00 H new ATOM 126 N PRO A 9 9.280 -0.073 -2.035 1.00 0.00 N ATOM 127 CA PRO A 9 10.450 -0.957 -2.071 1.00 0.00 C ATOM 128 C PRO A 9 11.732 -0.247 -1.646 1.00 0.00 C ATOM 129 O PRO A 9 11.925 0.934 -1.935 1.00 0.00 O ATOM 130 CB PRO A 9 10.541 -1.381 -3.544 1.00 0.00 C ATOM 131 CG PRO A 9 9.221 -1.029 -4.143 1.00 0.00 C ATOM 132 CD PRO A 9 8.706 0.145 -3.362 1.00 0.00 C ATOM 0 HA PRO A 9 10.343 -1.792 -1.379 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.353 -0.862 -4.052 1.00 0.00 H new ATOM 0 HB3 PRO A 9 10.740 -2.449 -3.633 1.00 0.00 H new ATOM 0 HG2 PRO A 9 9.327 -0.778 -5.198 1.00 0.00 H new ATOM 0 HG3 PRO A 9 8.530 -1.870 -4.083 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.031 1.092 -3.793 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.617 0.165 -3.333 1.00 0.00 H new ATOM 140 N TYR A 10 12.608 -0.977 -0.960 1.00 0.00 N ATOM 141 CA TYR A 10 13.874 -0.419 -0.499 1.00 0.00 C ATOM 142 C TYR A 10 15.041 -1.328 -0.876 1.00 0.00 C ATOM 143 O TYR A 10 14.919 -2.553 -0.854 1.00 0.00 O ATOM 144 CB TYR A 10 13.843 -0.209 1.017 1.00 0.00 C ATOM 145 CG TYR A 10 14.118 1.217 1.432 1.00 0.00 C ATOM 146 CD1 TYR A 10 15.325 1.831 1.117 1.00 0.00 C ATOM 147 CD2 TYR A 10 13.175 1.950 2.139 1.00 0.00 C ATOM 148 CE1 TYR A 10 15.580 3.135 1.492 1.00 0.00 C ATOM 149 CE2 TYR A 10 13.422 3.257 2.518 1.00 0.00 C ATOM 150 CZ TYR A 10 14.627 3.843 2.193 1.00 0.00 C ATOM 151 OH TYR A 10 14.878 5.143 2.568 1.00 0.00 O ATOM 0 H TYR A 10 12.463 -1.956 -0.712 1.00 0.00 H new ATOM 0 HA TYR A 10 14.016 0.544 -0.989 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.866 -0.508 1.398 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.580 -0.863 1.482 1.00 0.00 H new ATOM 0 HD1 TYR A 10 16.075 1.279 0.570 1.00 0.00 H new ATOM 0 HD2 TYR A 10 12.232 1.492 2.398 1.00 0.00 H new ATOM 0 HE1 TYR A 10 16.522 3.598 1.237 1.00 0.00 H new ATOM 0 HE2 TYR A 10 12.676 3.815 3.065 1.00 0.00 H new ATOM 0 HH TYR A 10 14.104 5.499 3.053 1.00 0.00 H new ATOM 161 N SER A 11 16.171 -0.719 -1.220 1.00 0.00 N ATOM 162 CA SER A 11 17.361 -1.471 -1.601 1.00 0.00 C ATOM 163 C SER A 11 17.823 -2.375 -0.463 1.00 0.00 C ATOM 164 O SER A 11 17.133 -2.416 0.577 1.00 0.00 O ATOM 165 CB SER A 11 18.487 -0.514 -1.995 1.00 0.00 C ATOM 166 OG SER A 11 18.188 0.153 -3.209 1.00 0.00 O ATOM 167 OXT SER A 11 18.872 -3.034 -0.622 1.00 0.00 O ATOM 0 H SER A 11 16.288 0.294 -1.243 1.00 0.00 H new ATOM 0 HA SER A 11 17.106 -2.097 -2.456 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.640 0.218 -1.202 1.00 0.00 H new ATOM 0 HB3 SER A 11 19.419 -1.069 -2.101 1.00 0.00 H new ATOM 0 HG SER A 11 18.922 0.760 -3.438 1.00 0.00 H new TER 173 SER A 11