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+ -111:sc= 0.0832 (180deg=-0.0773) 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 -16.686 -1.632 0.388 1.00 0.00 N ATOM 2 CA TYR A 1 -15.753 -0.811 1.213 1.00 0.00 C ATOM 3 C TYR A 1 -14.532 -0.374 0.405 1.00 0.00 C ATOM 4 O TYR A 1 -14.288 -0.878 -0.690 1.00 0.00 O ATOM 5 CB TYR A 1 -15.308 -1.632 2.428 1.00 0.00 C ATOM 6 CG TYR A 1 -16.239 -1.519 3.614 1.00 0.00 C ATOM 7 CD1 TYR A 1 -17.533 -2.023 3.555 1.00 0.00 C ATOM 8 CD2 TYR A 1 -15.823 -0.912 4.792 1.00 0.00 C ATOM 9 CE1 TYR A 1 -18.386 -1.923 4.638 1.00 0.00 C ATOM 10 CE2 TYR A 1 -16.671 -0.808 5.878 1.00 0.00 C ATOM 11 CZ TYR A 1 -17.950 -1.316 5.797 1.00 0.00 C ATOM 12 OH TYR A 1 -18.796 -1.215 6.877 1.00 0.00 O ATOM 0 H1 TYR A 1 -17.560 -1.096 0.215 1.00 0.00 H new ATOM 0 H2 TYR A 1 -16.235 -1.862 -0.521 1.00 0.00 H new ATOM 0 H3 TYR A 1 -16.914 -2.512 0.894 1.00 0.00 H new ATOM 0 HA TYR A 1 -16.275 0.089 1.538 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -15.229 -2.680 2.138 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -14.311 -1.309 2.728 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -17.877 -2.500 2.649 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -14.821 -0.515 4.860 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -19.389 -2.318 4.577 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -16.333 -0.331 6.786 1.00 0.00 H new ATOM 0 HH TYR A 1 -18.334 -0.762 7.613 1.00 0.00 H new ATOM 24 N THR A 2 -13.769 0.563 0.959 1.00 0.00 N ATOM 25 CA THR A 2 -12.570 1.066 0.296 1.00 0.00 C ATOM 26 C THR A 2 -11.335 0.815 1.156 1.00 0.00 C ATOM 27 O THR A 2 -11.352 1.053 2.365 1.00 0.00 O ATOM 28 CB THR A 2 -12.710 2.561 0.007 1.00 0.00 C ATOM 29 OG1 THR A 2 -13.937 2.834 -0.648 1.00 0.00 O ATOM 30 CG2 THR A 2 -11.596 3.110 -0.858 1.00 0.00 C ATOM 0 H THR A 2 -13.959 0.990 1.866 1.00 0.00 H new ATOM 0 HA THR A 2 -12.452 0.533 -0.647 1.00 0.00 H new ATOM 0 HB THR A 2 -12.666 3.048 0.981 1.00 0.00 H new ATOM 0 HG1 THR A 2 -14.008 3.796 -0.822 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.756 4.175 -1.025 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.639 2.961 -0.357 1.00 0.00 H new ATOM 0 HG23 THR A 2 -11.589 2.590 -1.816 1.00 0.00 H new ATOM 38 N ILE A 3 -10.267 0.331 0.530 1.00 0.00 N ATOM 39 CA ILE A 3 -9.027 0.046 1.243 1.00 0.00 C ATOM 40 C ILE A 3 -7.824 0.628 0.516 1.00 0.00 C ATOM 41 O ILE A 3 -7.728 0.559 -0.709 1.00 0.00 O ATOM 42 CB ILE A 3 -8.821 -1.470 1.444 1.00 0.00 C ATOM 43 CG1 ILE A 3 -9.724 -1.967 2.566 1.00 0.00 C ATOM 44 CG2 ILE A 3 -7.364 -1.793 1.759 1.00 0.00 C ATOM 45 CD1 ILE A 3 -9.815 -3.476 2.643 1.00 0.00 C ATOM 0 H ILE A 3 -10.235 0.128 -0.469 1.00 0.00 H new ATOM 0 HA ILE A 3 -9.114 0.519 2.221 1.00 0.00 H new ATOM 0 HB ILE A 3 -9.083 -1.978 0.516 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -9.353 -1.584 3.517 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.724 -1.557 2.426 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -7.251 -2.869 1.895 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -6.732 -1.463 0.935 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -7.067 -1.278 2.673 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -10.474 -3.759 3.464 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -10.214 -3.865 1.706 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -8.822 -3.892 2.815 1.00 0.00 H new ATOM 57 N ALA A 4 -6.909 1.200 1.286 1.00 0.00 N ATOM 58 CA ALA A 4 -5.704 1.800 0.726 1.00 0.00 C ATOM 59 C ALA A 4 -4.463 0.991 1.093 1.00 0.00 C ATOM 60 O ALA A 4 -4.208 0.725 2.268 1.00 0.00 O ATOM 61 CB ALA A 4 -5.556 3.234 1.209 1.00 0.00 C ATOM 0 H ALA A 4 -6.977 1.262 2.302 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.801 1.798 -0.360 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -4.652 3.670 0.783 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.422 3.815 0.894 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.487 3.246 2.297 1.00 0.00 H new ATOM 67 N ALA A 5 -3.692 0.609 0.081 1.00 0.00 N ATOM 68 CA ALA A 5 -2.475 -0.162 0.298 1.00 0.00 C ATOM 69 C ALA A 5 -1.366 0.295 -0.643 1.00 0.00 C ATOM 70 O ALA A 5 -1.518 0.255 -1.864 1.00 0.00 O ATOM 71 CB ALA A 5 -2.749 -1.648 0.116 1.00 0.00 C ATOM 0 H ALA A 5 -3.889 0.821 -0.897 1.00 0.00 H new ATOM 0 HA ALA A 5 -2.142 0.008 1.322 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.830 -2.210 0.281 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -3.505 -1.969 0.833 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.109 -1.830 -0.897 1.00 0.00 H new ATOM 77 N LEU A 6 -0.252 0.732 -0.067 1.00 0.00 N ATOM 78 CA LEU A 6 0.883 1.202 -0.854 1.00 0.00 C ATOM 79 C LEU A 6 2.173 0.522 -0.402 1.00 0.00 C ATOM 80 O LEU A 6 2.496 0.505 0.786 1.00 0.00 O ATOM 81 CB LEU A 6 1.012 2.723 -0.734 1.00 0.00 C ATOM 82 CG LEU A 6 2.243 3.331 -1.412 1.00 0.00 C ATOM 83 CD1 LEU A 6 2.209 3.075 -2.912 1.00 0.00 C ATOM 84 CD2 LEU A 6 2.324 4.823 -1.127 1.00 0.00 C ATOM 0 H LEU A 6 -0.110 0.771 0.942 1.00 0.00 H new ATOM 0 HA LEU A 6 0.710 0.944 -1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.120 3.181 -1.160 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.032 2.987 0.323 1.00 0.00 H new ATOM 0 HG LEU A 6 3.133 2.853 -1.003 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.092 3.515 -3.376 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.198 2.001 -3.098 1.00 0.00 H new ATOM 0 HD13 LEU A 6 1.313 3.526 -3.338 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.205 5.240 -1.616 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.430 5.315 -1.509 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.396 4.985 -0.051 1.00 0.00 H new ATOM 96 N LEU A 7 2.905 -0.041 -1.360 1.00 0.00 N ATOM 97 CA LEU A 7 4.155 -0.728 -1.066 1.00 0.00 C ATOM 98 C LEU A 7 5.361 0.182 -1.368 1.00 0.00 C ATOM 99 O LEU A 7 5.543 0.618 -2.505 1.00 0.00 O ATOM 100 CB LEU A 7 4.221 -2.029 -1.894 1.00 0.00 C ATOM 101 CG LEU A 7 3.081 -3.016 -1.637 1.00 0.00 C ATOM 102 CD1 LEU A 7 3.265 -4.275 -2.471 1.00 0.00 C ATOM 103 CD2 LEU A 7 2.994 -3.359 -0.155 1.00 0.00 C ATOM 0 H LEU A 7 2.651 -0.034 -2.348 1.00 0.00 H new ATOM 0 HA LEU A 7 4.192 -0.977 -0.006 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.225 -1.769 -2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 7 5.167 -2.528 -1.685 1.00 0.00 H new ATOM 0 HG LEU A 7 2.144 -2.544 -1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.444 -4.965 -2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.273 -4.013 -3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.210 -4.751 -2.208 1.00 0.00 H new ATOM 0 HD21 LEU A 7 2.177 -4.062 0.008 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.932 -3.810 0.170 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.811 -2.450 0.419 1.00 0.00 H new ATOM 115 N SER A 8 6.182 0.466 -0.341 1.00 0.00 N ATOM 116 CA SER A 8 7.340 1.305 -0.507 1.00 0.00 C ATOM 117 C SER A 8 8.585 0.440 -0.608 1.00 0.00 C ATOM 118 O SER A 8 9.062 -0.119 0.380 1.00 0.00 O ATOM 119 CB SER A 8 7.467 2.273 0.671 1.00 0.00 C ATOM 120 OG SER A 8 6.375 3.175 0.710 1.00 0.00 O ATOM 0 H SER A 8 6.048 0.117 0.608 1.00 0.00 H new ATOM 0 HA SER A 8 7.230 1.886 -1.423 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.512 1.711 1.604 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.400 2.830 0.589 1.00 0.00 H new ATOM 0 HG SER A 8 6.479 3.782 1.473 1.00 0.00 H new ATOM 126 N PRO A 9 9.115 0.324 -1.822 1.00 0.00 N ATOM 127 CA PRO A 9 10.311 -0.473 -2.101 1.00 0.00 C ATOM 128 C PRO A 9 11.577 0.156 -1.531 1.00 0.00 C ATOM 129 O PRO A 9 11.756 1.372 -1.582 1.00 0.00 O ATOM 130 CB PRO A 9 10.367 -0.506 -3.629 1.00 0.00 C ATOM 131 CG PRO A 9 9.609 0.699 -4.072 1.00 0.00 C ATOM 132 CD PRO A 9 8.558 0.949 -3.024 1.00 0.00 C ATOM 0 HA PRO A 9 10.258 -1.460 -1.642 1.00 0.00 H new ATOM 0 HB2 PRO A 9 11.396 -0.478 -3.986 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.919 -1.419 -4.020 1.00 0.00 H new ATOM 0 HG2 PRO A 9 10.271 1.559 -4.171 1.00 0.00 H new ATOM 0 HG3 PRO A 9 9.153 0.534 -5.048 1.00 0.00 H new ATOM 0 HD2 PRO A 9 8.383 2.015 -2.877 1.00 0.00 H new ATOM 0 HD3 PRO A 9 7.602 0.505 -3.301 1.00 0.00 H new ATOM 140 N TYR A 10 12.450 -0.684 -0.986 1.00 0.00 N ATOM 141 CA TYR A 10 13.701 -0.217 -0.401 1.00 0.00 C ATOM 142 C TYR A 10 14.871 -0.467 -1.345 1.00 0.00 C ATOM 143 O TYR A 10 14.904 -1.471 -2.058 1.00 0.00 O ATOM 144 CB TYR A 10 13.954 -0.918 0.934 1.00 0.00 C ATOM 145 CG TYR A 10 13.295 -0.240 2.113 1.00 0.00 C ATOM 146 CD1 TYR A 10 11.969 -0.503 2.438 1.00 0.00 C ATOM 147 CD2 TYR A 10 13.997 0.660 2.903 1.00 0.00 C ATOM 148 CE1 TYR A 10 11.362 0.113 3.516 1.00 0.00 C ATOM 149 CE2 TYR A 10 13.399 1.280 3.983 1.00 0.00 C ATOM 150 CZ TYR A 10 12.082 1.003 4.285 1.00 0.00 C ATOM 151 OH TYR A 10 11.481 1.617 5.362 1.00 0.00 O ATOM 0 H TYR A 10 12.314 -1.694 -0.937 1.00 0.00 H new ATOM 0 HA TYR A 10 13.616 0.857 -0.233 1.00 0.00 H new ATOM 0 HB2 TYR A 10 13.593 -1.945 0.869 1.00 0.00 H new ATOM 0 HB3 TYR A 10 15.029 -0.968 1.110 1.00 0.00 H new ATOM 0 HD1 TYR A 10 11.404 -1.201 1.838 1.00 0.00 H new ATOM 0 HD2 TYR A 10 15.028 0.879 2.669 1.00 0.00 H new ATOM 0 HE1 TYR A 10 10.331 -0.101 3.755 1.00 0.00 H new ATOM 0 HE2 TYR A 10 13.960 1.978 4.587 1.00 0.00 H new ATOM 0 HH TYR A 10 12.124 2.213 5.799 1.00 0.00 H new ATOM 161 N SER A 11 15.832 0.449 -1.342 1.00 0.00 N ATOM 162 CA SER A 11 17.006 0.328 -2.196 1.00 0.00 C ATOM 163 C SER A 11 18.148 1.194 -1.674 1.00 0.00 C ATOM 164 O SER A 11 18.041 1.688 -0.532 1.00 0.00 O ATOM 165 CB SER A 11 16.662 0.726 -3.633 1.00 0.00 C ATOM 166 OG SER A 11 15.759 1.818 -3.659 1.00 0.00 O ATOM 167 OXT SER A 11 19.141 1.371 -2.411 1.00 0.00 O ATOM 0 H SER A 11 15.821 1.284 -0.757 1.00 0.00 H new ATOM 0 HA SER A 11 17.328 -0.713 -2.184 1.00 0.00 H new ATOM 0 HB2 SER A 11 17.574 0.992 -4.168 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.223 -0.125 -4.154 1.00 0.00 H new ATOM 0 HG SER A 11 15.557 2.053 -4.589 1.00 0.00 H new TER 173 SER A 11