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+ 154:sc= 0.336 (180deg=0.0993) 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 -17.332 -0.420 1.263 1.00 0.00 N ATOM 2 CA TYR A 1 -16.069 -0.227 2.021 1.00 0.00 C ATOM 3 C TYR A 1 -14.927 0.176 1.096 1.00 0.00 C ATOM 4 O TYR A 1 -14.999 -0.022 -0.117 1.00 0.00 O ATOM 5 CB TYR A 1 -15.730 -1.531 2.744 1.00 0.00 C ATOM 6 CG TYR A 1 -16.572 -1.771 3.975 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.826 -2.358 3.876 1.00 0.00 C ATOM 8 CD2 TYR A 1 -16.114 -1.410 5.235 1.00 0.00 C ATOM 9 CE1 TYR A 1 -18.601 -2.577 4.997 1.00 0.00 C ATOM 10 CE2 TYR A 1 -16.883 -1.625 6.362 1.00 0.00 C ATOM 11 CZ TYR A 1 -18.126 -2.209 6.238 1.00 0.00 C ATOM 12 OH TYR A 1 -18.895 -2.426 7.358 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.946 -1.085 1.775 1.00 0.00 H new ATOM 0 H2 TYR A 1 -17.819 0.493 1.161 1.00 0.00 H new ATOM 0 H3 TYR A 1 -17.116 -0.804 0.321 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.205 0.578 2.743 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.862 -2.365 2.055 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.678 -1.517 3.029 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -18.201 -2.648 2.906 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -15.140 -0.954 5.336 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -19.575 -3.034 4.903 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -16.513 -1.337 7.335 1.00 0.00 H new ATOM 0 HH TYR A 1 -18.414 -2.111 8.151 1.00 0.00 H new ATOM 24 N THR A 2 -13.875 0.741 1.678 1.00 0.00 N ATOM 25 CA THR A 2 -12.719 1.175 0.907 1.00 0.00 C ATOM 26 C THR A 2 -11.422 0.796 1.613 1.00 0.00 C ATOM 27 O THR A 2 -11.312 0.912 2.833 1.00 0.00 O ATOM 28 CB THR A 2 -12.770 2.687 0.687 1.00 0.00 C ATOM 29 OG1 THR A 2 -14.057 3.087 0.249 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.766 3.180 -0.331 1.00 0.00 C ATOM 0 H THR A 2 -13.800 0.909 2.681 1.00 0.00 H new ATOM 0 HA THR A 2 -12.745 0.671 -0.059 1.00 0.00 H new ATOM 0 HB THR A 2 -12.527 3.126 1.654 1.00 0.00 H new ATOM 0 HG1 THR A 2 -14.070 4.058 0.115 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.857 4.261 -0.438 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.758 2.932 0.002 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.958 2.703 -1.292 1.00 0.00 H new ATOM 38 N ILE A 3 -10.440 0.345 0.838 1.00 0.00 N ATOM 39 CA ILE A 3 -9.150 -0.047 1.389 1.00 0.00 C ATOM 40 C ILE A 3 -8.010 0.495 0.550 1.00 0.00 C ATOM 41 O ILE A 3 -8.059 0.480 -0.680 1.00 0.00 O ATOM 42 CB ILE A 3 -9.013 -1.574 1.508 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.905 -2.073 2.631 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.563 -1.978 1.766 1.00 0.00 C ATOM 45 CD1 ILE A 3 -10.250 -3.542 2.522 1.00 0.00 C ATOM 0 H ILE A 3 -10.515 0.242 -0.174 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.098 0.382 2.390 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.322 -2.027 0.566 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.409 -1.895 3.585 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.827 -1.491 2.638 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.496 -3.063 1.846 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.938 -1.636 0.942 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.219 -1.524 2.695 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.889 -3.829 3.357 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.775 -3.724 1.584 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -9.335 -4.133 2.546 1.00 0.00 H new ATOM 57 N ALA A 4 -6.984 0.976 1.229 1.00 0.00 N ATOM 58 CA ALA A 4 -5.820 1.535 0.551 1.00 0.00 C ATOM 59 C ALA A 4 -4.544 0.793 0.934 1.00 0.00 C ATOM 60 O ALA A 4 -4.333 0.462 2.101 1.00 0.00 O ATOM 61 CB ALA A 4 -5.691 3.017 0.871 1.00 0.00 C ATOM 0 H ALA A 4 -6.930 0.992 2.247 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.963 1.414 -0.523 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.819 3.425 0.360 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.586 3.541 0.536 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.575 3.148 1.947 1.00 0.00 H new ATOM 67 N ALA A 5 -3.698 0.536 -0.058 1.00 0.00 N ATOM 68 CA ALA A 5 -2.440 -0.165 0.169 1.00 0.00 C ATOM 69 C ALA A 5 -1.285 0.549 -0.523 1.00 0.00 C ATOM 70 O ALA A 5 -1.348 0.838 -1.718 1.00 0.00 O ATOM 71 CB ALA A 5 -2.545 -1.604 -0.315 1.00 0.00 C ATOM 0 H ALA A 5 -3.861 0.803 -1.029 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.239 -0.169 1.240 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.599 -2.117 -0.140 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.340 -2.114 0.229 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -2.771 -1.614 -1.381 1.00 0.00 H new ATOM 77 N LEU A 6 -0.230 0.834 0.234 1.00 0.00 N ATOM 78 CA LEU A 6 0.937 1.517 -0.310 1.00 0.00 C ATOM 79 C LEU A 6 2.142 0.583 -0.364 1.00 0.00 C ATOM 80 O LEU A 6 2.420 -0.145 0.589 1.00 0.00 O ATOM 81 CB LEU A 6 1.270 2.751 0.533 1.00 0.00 C ATOM 82 CG LEU A 6 2.329 3.678 -0.066 1.00 0.00 C ATOM 83 CD1 LEU A 6 1.889 4.178 -1.433 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.606 4.846 0.870 1.00 0.00 C ATOM 0 H LEU A 6 -0.160 0.603 1.225 1.00 0.00 H new ATOM 0 HA LEU A 6 0.701 1.832 -1.326 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.355 3.323 0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.611 2.421 1.514 1.00 0.00 H new ATOM 0 HG LEU A 6 3.252 3.112 -0.190 1.00 0.00 H new ATOM 0 HD11 LEU A 6 2.655 4.836 -1.844 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.743 3.329 -2.101 1.00 0.00 H new ATOM 0 HD13 LEU A 6 0.953 4.728 -1.335 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.362 5.495 0.428 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.688 5.412 1.027 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.967 4.468 1.827 1.00 0.00 H new ATOM 96 N LEU A 7 2.856 0.611 -1.485 1.00 0.00 N ATOM 97 CA LEU A 7 4.033 -0.230 -1.664 1.00 0.00 C ATOM 98 C LEU A 7 5.308 0.632 -1.668 1.00 0.00 C ATOM 99 O LEU A 7 5.462 1.512 -2.515 1.00 0.00 O ATOM 100 CB LEU A 7 3.896 -1.029 -2.980 1.00 0.00 C ATOM 101 CG LEU A 7 2.687 -1.963 -3.047 1.00 0.00 C ATOM 102 CD1 LEU A 7 2.709 -2.769 -4.337 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.658 -2.888 -1.840 1.00 0.00 C ATOM 0 H LEU A 7 2.639 1.208 -2.283 1.00 0.00 H new ATOM 0 HA LEU A 7 4.110 -0.933 -0.835 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.839 -0.325 -3.810 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.801 -1.620 -3.125 1.00 0.00 H new ATOM 0 HG LEU A 7 1.782 -1.356 -3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.842 -3.429 -4.369 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.681 -2.091 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.620 -3.366 -4.378 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.791 -3.545 -1.906 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.567 -3.489 -1.820 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.595 -2.294 -0.928 1.00 0.00 H new ATOM 115 N SER A 8 6.221 0.376 -0.716 1.00 0.00 N ATOM 116 CA SER A 8 7.449 1.126 -0.628 1.00 0.00 C ATOM 117 C SER A 8 8.634 0.177 -0.591 1.00 0.00 C ATOM 118 O SER A 8 8.906 -0.473 0.419 1.00 0.00 O ATOM 119 CB SER A 8 7.446 2.006 0.623 1.00 0.00 C ATOM 120 OG SER A 8 6.232 2.727 0.737 1.00 0.00 O ATOM 0 H SER A 8 6.116 -0.348 -0.005 1.00 0.00 H new ATOM 0 HA SER A 8 7.532 1.766 -1.506 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.589 1.386 1.508 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.284 2.702 0.583 1.00 0.00 H new ATOM 0 HG SER A 8 6.255 3.280 1.546 1.00 0.00 H new ATOM 126 N PRO A 9 9.347 0.100 -1.708 1.00 0.00 N ATOM 127 CA PRO A 9 10.521 -0.759 -1.859 1.00 0.00 C ATOM 128 C PRO A 9 11.764 -0.157 -1.213 1.00 0.00 C ATOM 129 O PRO A 9 12.051 1.028 -1.382 1.00 0.00 O ATOM 130 CB PRO A 9 10.690 -0.840 -3.375 1.00 0.00 C ATOM 131 CG PRO A 9 10.135 0.448 -3.884 1.00 0.00 C ATOM 132 CD PRO A 9 9.031 0.841 -2.935 1.00 0.00 C ATOM 0 HA PRO A 9 10.393 -1.727 -1.374 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.738 -0.957 -3.652 1.00 0.00 H new ATOM 0 HB3 PRO A 9 10.154 -1.694 -3.789 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.907 1.216 -3.920 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.752 0.332 -4.898 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.017 1.917 -2.761 1.00 0.00 H new ATOM 0 HD3 PRO A 9 8.051 0.569 -3.326 1.00 0.00 H new ATOM 140 N TYR A 10 12.499 -0.981 -0.472 1.00 0.00 N ATOM 141 CA TYR A 10 13.713 -0.527 0.198 1.00 0.00 C ATOM 142 C TYR A 10 14.900 -1.413 -0.166 1.00 0.00 C ATOM 143 O TYR A 10 14.761 -2.628 -0.304 1.00 0.00 O ATOM 144 CB TYR A 10 13.509 -0.518 1.717 1.00 0.00 C ATOM 145 CG TYR A 10 13.639 0.855 2.336 1.00 0.00 C ATOM 146 CD1 TYR A 10 14.889 1.420 2.564 1.00 0.00 C ATOM 147 CD2 TYR A 10 12.514 1.584 2.696 1.00 0.00 C ATOM 148 CE1 TYR A 10 15.011 2.675 3.132 1.00 0.00 C ATOM 149 CE2 TYR A 10 12.628 2.839 3.264 1.00 0.00 C ATOM 150 CZ TYR A 10 13.878 3.379 3.480 1.00 0.00 C ATOM 151 OH TYR A 10 13.996 4.629 4.045 1.00 0.00 O ATOM 0 H TYR A 10 12.276 -1.965 -0.321 1.00 0.00 H new ATOM 0 HA TYR A 10 13.927 0.488 -0.138 1.00 0.00 H new ATOM 0 HB2 TYR A 10 12.521 -0.918 1.945 1.00 0.00 H new ATOM 0 HB3 TYR A 10 14.238 -1.186 2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 10 15.778 0.870 2.293 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.533 1.164 2.530 1.00 0.00 H new ATOM 0 HE1 TYR A 10 15.989 3.101 3.302 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.742 3.394 3.537 1.00 0.00 H new ATOM 0 HH TYR A 10 13.104 4.990 4.230 1.00 0.00 H new ATOM 161 N SER A 11 16.068 -0.796 -0.318 1.00 0.00 N ATOM 162 CA SER A 11 17.280 -1.528 -0.665 1.00 0.00 C ATOM 163 C SER A 11 17.120 -2.244 -2.002 1.00 0.00 C ATOM 164 O SER A 11 17.852 -3.228 -2.238 1.00 0.00 O ATOM 165 CB SER A 11 17.620 -2.542 0.429 1.00 0.00 C ATOM 166 OG SER A 11 18.477 -1.972 1.404 1.00 0.00 O ATOM 167 OXT SER A 11 16.261 -1.815 -2.802 1.00 0.00 O ATOM 0 H SER A 11 16.200 0.209 -0.206 1.00 0.00 H new ATOM 0 HA SER A 11 18.095 -0.809 -0.752 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.703 -2.890 0.905 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.099 -3.414 -0.015 1.00 0.00 H new ATOM 0 HG SER A 11 18.678 -2.639 2.093 1.00 0.00 H new TER 173 SER A 11