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+ 143:sc= 0.201 (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 -16.599 -2.177 0.905 1.00 0.00 N ATOM 2 CA TYR A 1 -15.628 -1.332 1.659 1.00 0.00 C ATOM 3 C TYR A 1 -14.456 -0.909 0.776 1.00 0.00 C ATOM 4 O TYR A 1 -14.187 -1.528 -0.253 1.00 0.00 O ATOM 5 CB TYR A 1 -15.117 -2.122 2.868 1.00 0.00 C ATOM 6 CG TYR A 1 -16.154 -2.317 3.951 1.00 0.00 C ATOM 7 CD1 TYR A 1 -16.393 -1.328 4.896 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.893 -3.491 4.030 1.00 0.00 C ATOM 9 CE1 TYR A 1 -17.338 -1.503 5.890 1.00 0.00 C ATOM 10 CE2 TYR A 1 -17.840 -3.674 5.020 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.059 -2.677 5.947 1.00 0.00 C ATOM 12 OH TYR A 1 -19.001 -2.855 6.935 1.00 0.00 O ATOM 0 H1 TYR A 1 -16.975 -2.917 1.532 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.381 -1.584 0.561 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.119 -2.620 0.096 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.135 -0.426 1.990 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -14.768 -3.098 2.531 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.256 -1.605 3.291 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -15.831 -0.407 4.854 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -16.725 -4.274 3.305 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.511 -0.724 6.618 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -18.405 -4.593 5.067 1.00 0.00 H new ATOM 0 HH TYR A 1 -19.420 -3.735 6.833 1.00 0.00 H new ATOM 24 N THR A 2 -13.762 0.148 1.187 1.00 0.00 N ATOM 25 CA THR A 2 -12.618 0.653 0.435 1.00 0.00 C ATOM 26 C THR A 2 -11.323 0.446 1.216 1.00 0.00 C ATOM 27 O THR A 2 -11.260 0.715 2.415 1.00 0.00 O ATOM 28 CB THR A 2 -12.806 2.138 0.118 1.00 0.00 C ATOM 29 OG1 THR A 2 -14.040 2.357 -0.542 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.711 2.708 -0.758 1.00 0.00 C ATOM 0 H THR A 2 -13.972 0.672 2.037 1.00 0.00 H new ATOM 0 HA THR A 2 -12.551 0.096 -0.499 1.00 0.00 H new ATOM 0 HB THR A 2 -12.777 2.644 1.083 1.00 0.00 H new ATOM 0 HG1 THR A 2 -14.143 3.312 -0.735 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.906 3.764 -0.944 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.750 2.600 -0.256 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.687 2.171 -1.706 1.00 0.00 H new ATOM 38 N ILE A 3 -10.291 -0.039 0.531 1.00 0.00 N ATOM 39 CA ILE A 3 -9.002 -0.285 1.167 1.00 0.00 C ATOM 40 C ILE A 3 -7.875 0.426 0.440 1.00 0.00 C ATOM 41 O ILE A 3 -7.821 0.448 -0.791 1.00 0.00 O ATOM 42 CB ILE A 3 -8.684 -1.789 1.249 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.574 -2.437 2.295 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.216 -2.026 1.589 1.00 0.00 C ATOM 45 CD1 ILE A 3 -9.753 -3.926 2.097 1.00 0.00 C ATOM 0 H ILE A 3 -10.323 -0.269 -0.462 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.078 0.114 2.178 1.00 0.00 H new ATOM 0 HB ILE A 3 -8.877 -2.237 0.274 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.149 -2.258 3.283 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.552 -1.956 2.277 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.023 -3.098 1.640 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.587 -1.580 0.818 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -6.987 -1.570 2.552 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.400 -4.322 2.880 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.206 -4.112 1.123 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.782 -4.419 2.145 1.00 0.00 H new ATOM 57 N ALA A 4 -6.975 1.003 1.218 1.00 0.00 N ATOM 58 CA ALA A 4 -5.831 1.723 0.667 1.00 0.00 C ATOM 59 C ALA A 4 -4.521 1.069 1.089 1.00 0.00 C ATOM 60 O ALA A 4 -4.253 0.902 2.279 1.00 0.00 O ATOM 61 CB ALA A 4 -5.862 3.179 1.107 1.00 0.00 C ATOM 0 H ALA A 4 -7.012 0.989 2.237 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.895 1.683 -0.420 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.003 3.704 0.689 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.781 3.647 0.753 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.824 3.231 2.195 1.00 0.00 H new ATOM 67 N ALA A 5 -3.707 0.695 0.107 1.00 0.00 N ATOM 68 CA ALA A 5 -2.426 0.055 0.381 1.00 0.00 C ATOM 69 C ALA A 5 -1.308 0.672 -0.452 1.00 0.00 C ATOM 70 O ALA A 5 -1.450 0.860 -1.660 1.00 0.00 O ATOM 71 CB ALA A 5 -2.523 -1.439 0.114 1.00 0.00 C ATOM 0 H ALA A 5 -3.911 0.824 -0.884 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.184 0.215 1.432 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.562 -1.909 0.321 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.286 -1.875 0.758 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.791 -1.606 -0.929 1.00 0.00 H new ATOM 77 N LEU A 6 -0.193 0.983 0.203 1.00 0.00 N ATOM 78 CA LEU A 6 0.955 1.577 -0.475 1.00 0.00 C ATOM 79 C LEU A 6 2.183 0.682 -0.348 1.00 0.00 C ATOM 80 O LEU A 6 2.515 0.217 0.742 1.00 0.00 O ATOM 81 CB LEU A 6 1.254 2.962 0.103 1.00 0.00 C ATOM 82 CG LEU A 6 2.360 3.740 -0.614 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.092 3.799 -2.111 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.484 5.142 -0.033 1.00 0.00 C ATOM 0 H LEU A 6 -0.060 0.833 1.203 1.00 0.00 H new ATOM 0 HA LEU A 6 0.710 1.678 -1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.339 3.554 0.077 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.531 2.849 1.151 1.00 0.00 H new ATOM 0 HG LEU A 6 3.305 3.218 -0.460 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.890 4.356 -2.602 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.055 2.787 -2.514 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.139 4.296 -2.291 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.275 5.683 -0.553 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.540 5.672 -0.157 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.727 5.076 1.028 1.00 0.00 H new ATOM 96 N LEU A 7 2.854 0.440 -1.470 1.00 0.00 N ATOM 97 CA LEU A 7 4.044 -0.404 -1.481 1.00 0.00 C ATOM 98 C LEU A 7 5.321 0.456 -1.534 1.00 0.00 C ATOM 99 O LEU A 7 5.521 1.216 -2.482 1.00 0.00 O ATOM 100 CB LEU A 7 3.974 -1.370 -2.684 1.00 0.00 C ATOM 101 CG LEU A 7 2.769 -2.313 -2.689 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.855 -3.283 -3.859 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.681 -3.070 -1.372 1.00 0.00 C ATOM 0 H LEU A 7 2.594 0.816 -2.382 1.00 0.00 H new ATOM 0 HA LEU A 7 4.081 -0.988 -0.561 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.960 -0.782 -3.602 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.885 -1.969 -2.703 1.00 0.00 H new ATOM 0 HG LEU A 7 1.864 -1.716 -2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.990 -3.946 -3.846 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.870 -2.724 -4.795 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.767 -3.875 -3.775 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.819 -3.736 -1.392 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.589 -3.656 -1.228 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.573 -2.361 -0.551 1.00 0.00 H new ATOM 115 N SER A 8 6.186 0.327 -0.513 1.00 0.00 N ATOM 116 CA SER A 8 7.414 1.077 -0.460 1.00 0.00 C ATOM 117 C SER A 8 8.593 0.132 -0.623 1.00 0.00 C ATOM 118 O SER A 8 8.945 -0.617 0.288 1.00 0.00 O ATOM 119 CB SER A 8 7.526 1.829 0.867 1.00 0.00 C ATOM 120 OG SER A 8 8.183 3.073 0.696 1.00 0.00 O ATOM 0 H SER A 8 6.040 -0.297 0.281 1.00 0.00 H new ATOM 0 HA SER A 8 7.418 1.806 -1.270 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.531 1.994 1.280 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.073 1.221 1.588 1.00 0.00 H new ATOM 0 HG SER A 8 8.240 3.534 1.559 1.00 0.00 H new ATOM 126 N PRO A 9 9.207 0.166 -1.800 1.00 0.00 N ATOM 127 CA PRO A 9 10.355 -0.679 -2.134 1.00 0.00 C ATOM 128 C PRO A 9 11.624 -0.250 -1.407 1.00 0.00 C ATOM 129 O PRO A 9 11.893 0.941 -1.254 1.00 0.00 O ATOM 130 CB PRO A 9 10.507 -0.486 -3.644 1.00 0.00 C ATOM 131 CG PRO A 9 9.899 0.847 -3.922 1.00 0.00 C ATOM 132 CD PRO A 9 8.792 1.022 -2.916 1.00 0.00 C ATOM 0 HA PRO A 9 10.199 -1.716 -1.837 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.555 -0.513 -3.942 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.998 -1.276 -4.197 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.640 1.640 -3.827 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.511 0.893 -4.940 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.690 2.063 -2.608 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.828 0.714 -3.322 1.00 0.00 H new ATOM 140 N TYR A 10 12.402 -1.231 -0.964 1.00 0.00 N ATOM 141 CA TYR A 10 13.648 -0.961 -0.253 1.00 0.00 C ATOM 142 C TYR A 10 14.769 -1.855 -0.770 1.00 0.00 C ATOM 143 O TYR A 10 14.599 -3.067 -0.902 1.00 0.00 O ATOM 144 CB TYR A 10 13.458 -1.178 1.250 1.00 0.00 C ATOM 145 CG TYR A 10 14.499 -0.484 2.099 1.00 0.00 C ATOM 146 CD1 TYR A 10 14.612 0.901 2.098 1.00 0.00 C ATOM 147 CD2 TYR A 10 15.371 -1.212 2.900 1.00 0.00 C ATOM 148 CE1 TYR A 10 15.564 1.539 2.871 1.00 0.00 C ATOM 149 CE2 TYR A 10 16.324 -0.581 3.675 1.00 0.00 C ATOM 150 CZ TYR A 10 16.417 0.794 3.658 1.00 0.00 C ATOM 151 OH TYR A 10 17.365 1.426 4.429 1.00 0.00 O ATOM 0 H TYR A 10 12.192 -2.222 -1.084 1.00 0.00 H new ATOM 0 HA TYR A 10 13.924 0.079 -0.430 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.469 -0.820 1.538 1.00 0.00 H new ATOM 0 HB3 TYR A 10 13.484 -2.247 1.460 1.00 0.00 H new ATOM 0 HD1 TYR A 10 13.946 1.488 1.484 1.00 0.00 H new ATOM 0 HD2 TYR A 10 15.302 -2.290 2.917 1.00 0.00 H new ATOM 0 HE1 TYR A 10 15.639 2.616 2.859 1.00 0.00 H new ATOM 0 HE2 TYR A 10 16.993 -1.162 4.292 1.00 0.00 H new ATOM 0 HH TYR A 10 17.883 0.757 4.924 1.00 0.00 H new ATOM 161 N SER A 11 15.916 -1.251 -1.062 1.00 0.00 N ATOM 162 CA SER A 11 17.065 -1.995 -1.565 1.00 0.00 C ATOM 163 C SER A 11 18.026 -2.345 -0.434 1.00 0.00 C ATOM 164 O SER A 11 18.454 -3.516 -0.363 1.00 0.00 O ATOM 165 CB SER A 11 17.793 -1.183 -2.637 1.00 0.00 C ATOM 166 OG SER A 11 18.414 -0.039 -2.077 1.00 0.00 O ATOM 167 OXT SER A 11 18.344 -1.445 0.372 1.00 0.00 O ATOM 0 H SER A 11 16.075 -0.249 -0.959 1.00 0.00 H new ATOM 0 HA SER A 11 16.701 -2.923 -2.006 1.00 0.00 H new ATOM 0 HB2 SER A 11 18.543 -1.807 -3.123 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.086 -0.876 -3.408 1.00 0.00 H new ATOM 0 HG SER A 11 18.874 0.462 -2.783 1.00 0.00 H new TER 173 SER A 11