USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=3 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 5 THR OG1 : rot 160:sc= -1.22 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.288 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N CYS A 2 4.007 1.737 -0.953 1.00 0.00 N ATOM 12 CA CYS A 2 4.852 2.924 -1.004 1.00 0.00 C ATOM 13 C CYS A 2 5.979 2.745 -2.018 1.00 0.00 C ATOM 14 O CYS A 2 6.250 1.633 -2.471 1.00 0.00 O ATOM 15 CB CYS A 2 5.437 3.219 0.378 1.00 0.00 C ATOM 16 SG CYS A 2 4.185 3.531 1.664 1.00 0.00 S ATOM 0 HA CYS A 2 4.235 3.766 -1.317 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.057 2.377 0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.092 4.087 0.306 1.00 0.00 H new ATOM 21 N PHE A 3 6.631 3.849 -2.369 1.00 0.00 N ATOM 22 CA PHE A 3 7.728 3.815 -3.330 1.00 0.00 C ATOM 23 C PHE A 3 8.724 4.937 -3.056 1.00 0.00 C ATOM 24 O PHE A 3 8.338 6.079 -2.805 1.00 0.00 O ATOM 25 CB PHE A 3 7.188 3.933 -4.757 1.00 0.00 C ATOM 26 CG PHE A 3 5.725 4.268 -4.818 1.00 0.00 C ATOM 27 CD1 PHE A 3 4.770 3.263 -4.812 1.00 0.00 C ATOM 28 CD2 PHE A 3 5.304 5.586 -4.883 1.00 0.00 C ATOM 29 CE1 PHE A 3 3.423 3.567 -4.868 1.00 0.00 C ATOM 30 CE2 PHE A 3 3.958 5.896 -4.939 1.00 0.00 C ATOM 31 CZ PHE A 3 3.017 4.886 -4.933 1.00 0.00 C ATOM 0 H PHE A 3 6.419 4.777 -2.003 1.00 0.00 H new ATOM 0 HA PHE A 3 8.244 2.861 -3.223 1.00 0.00 H new ATOM 0 HB2 PHE A 3 7.751 4.701 -5.288 1.00 0.00 H new ATOM 0 HB3 PHE A 3 7.360 2.993 -5.281 1.00 0.00 H new ATOM 0 HD1 PHE A 3 5.082 2.230 -4.763 1.00 0.00 H new ATOM 0 HD2 PHE A 3 6.036 6.380 -4.890 1.00 0.00 H new ATOM 0 HE1 PHE A 3 2.689 2.775 -4.861 1.00 0.00 H new ATOM 0 HE2 PHE A 3 3.643 6.928 -4.987 1.00 0.00 H new ATOM 0 HZ PHE A 3 1.965 5.126 -4.979 1.00 0.00 H new ATOM 41 N LEU A 4 10.009 4.604 -3.107 1.00 0.00 N ATOM 42 CA LEU A 4 11.064 5.583 -2.865 1.00 0.00 C ATOM 43 C LEU A 4 11.129 6.605 -3.995 1.00 0.00 C ATOM 44 O LEU A 4 11.471 6.271 -5.130 1.00 0.00 O ATOM 45 CB LEU A 4 12.415 4.881 -2.718 1.00 0.00 C ATOM 46 CG LEU A 4 13.649 5.731 -3.023 1.00 0.00 C ATOM 47 CD1 LEU A 4 13.776 6.866 -2.019 1.00 0.00 C ATOM 48 CD2 LEU A 4 14.904 4.869 -3.018 1.00 0.00 C ATOM 0 H LEU A 4 10.346 3.664 -3.314 1.00 0.00 H new ATOM 0 HA LEU A 4 10.832 6.108 -1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.499 4.508 -1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.424 4.013 -3.377 1.00 0.00 H new ATOM 0 HG LEU A 4 13.533 6.164 -4.017 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.660 7.460 -2.252 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.890 7.498 -2.071 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.870 6.454 -1.014 1.00 0.00 H new ATOM 0 HD21 LEU A 4 15.773 5.490 -3.237 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.025 4.408 -2.038 1.00 0.00 H new ATOM 0 HD23 LEU A 4 14.814 4.091 -3.776 1.00 0.00 H new ATOM 60 N THR A 5 10.800 7.853 -3.677 1.00 0.00 N ATOM 61 CA THR A 5 10.821 8.925 -4.665 1.00 0.00 C ATOM 62 C THR A 5 12.067 9.790 -4.511 1.00 0.00 C ATOM 63 O THR A 5 12.731 9.758 -3.475 1.00 0.00 O ATOM 64 CB THR A 5 9.572 9.818 -4.553 1.00 0.00 C ATOM 65 OG1 THR A 5 9.061 9.779 -3.216 1.00 0.00 O ATOM 66 CG2 THR A 5 8.494 9.366 -5.527 1.00 0.00 C ATOM 0 H THR A 5 10.516 8.147 -2.742 1.00 0.00 H new ATOM 0 HA THR A 5 10.831 8.450 -5.646 1.00 0.00 H new ATOM 0 HB THR A 5 9.859 10.840 -4.802 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.492 10.561 -3.060 1.00 0.00 H new ATOM 0 HG21 THR A 5 7.621 10.012 -5.429 1.00 0.00 H new ATOM 0 HG22 THR A 5 8.877 9.424 -6.546 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.211 8.337 -5.304 1.00 0.00 H new ATOM 74 N ARG A 6 12.377 10.563 -5.546 1.00 0.00 N ATOM 75 CA ARG A 6 13.544 11.437 -5.525 1.00 0.00 C ATOM 76 C ARG A 6 13.222 12.755 -4.827 1.00 0.00 C ATOM 77 O ARG A 6 14.058 13.658 -4.767 1.00 0.00 O ATOM 78 CB ARG A 6 14.031 11.708 -6.950 1.00 0.00 C ATOM 79 CG ARG A 6 13.720 10.583 -7.924 1.00 0.00 C ATOM 80 CD ARG A 6 14.212 9.242 -7.402 1.00 0.00 C ATOM 81 NE ARG A 6 13.116 8.298 -7.198 1.00 0.00 N ATOM 82 CZ ARG A 6 12.631 7.517 -8.157 1.00 0.00 C ATOM 83 NH1 ARG A 6 13.143 7.567 -9.379 1.00 0.00 N ATOM 84 NH2 ARG A 6 11.633 6.684 -7.894 1.00 0.00 N ATOM 0 H ARG A 6 11.836 10.602 -6.410 1.00 0.00 H new ATOM 0 HA ARG A 6 14.334 10.934 -4.968 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.573 12.628 -7.313 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.108 11.874 -6.931 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.645 10.536 -8.095 1.00 0.00 H new ATOM 0 HG3 ARG A 6 14.187 10.794 -8.886 1.00 0.00 H new ATOM 0 HD2 ARG A 6 14.928 8.819 -8.107 1.00 0.00 H new ATOM 0 HD3 ARG A 6 14.741 9.392 -6.461 1.00 0.00 H new ATOM 0 HE ARG A 6 12.700 8.235 -6.269 1.00 0.00 H new ATOM 0 HH11 ARG A 6 13.911 8.206 -9.584 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.769 6.966 -10.114 1.00 0.00 H new ATOM 0 HH21 ARG A 6 11.237 6.643 -6.955 1.00 0.00 H new ATOM 0 HH22 ARG A 6 11.261 6.085 -8.631 1.00 0.00 H new ATOM 98 N LEU A 7 12.007 12.859 -4.300 1.00 0.00 N ATOM 99 CA LEU A 7 11.575 14.067 -3.606 1.00 0.00 C ATOM 100 C LEU A 7 11.994 14.032 -2.140 1.00 0.00 C ATOM 101 O LEU A 7 12.236 15.072 -1.528 1.00 0.00 O ATOM 102 CB LEU A 7 10.057 14.223 -3.710 1.00 0.00 C ATOM 103 CG LEU A 7 9.521 15.652 -3.622 1.00 0.00 C ATOM 104 CD1 LEU A 7 8.280 15.811 -4.486 1.00 0.00 C ATOM 105 CD2 LEU A 7 9.218 16.020 -2.176 1.00 0.00 C ATOM 0 H LEU A 7 11.304 12.121 -4.340 1.00 0.00 H new ATOM 0 HA LEU A 7 12.056 14.922 -4.082 1.00 0.00 H new ATOM 0 HB2 LEU A 7 9.732 13.792 -4.657 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.596 13.634 -2.917 1.00 0.00 H new ATOM 0 HG LEU A 7 10.288 16.331 -3.996 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.913 16.835 -4.411 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.529 15.590 -5.524 1.00 0.00 H new ATOM 0 HD13 LEU A 7 7.508 15.122 -4.144 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.837 17.040 -2.132 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.470 15.336 -1.776 1.00 0.00 H new ATOM 0 HD23 LEU A 7 10.130 15.947 -1.583 1.00 0.00 H new ATOM 117 N GLY A 8 12.081 12.828 -1.582 1.00 0.00 N ATOM 118 CA GLY A 8 12.474 12.680 -0.193 1.00 0.00 C ATOM 119 C GLY A 8 12.663 11.230 0.205 1.00 0.00 C ATOM 120 O GLY A 8 13.782 10.793 0.477 1.00 0.00 O ATOM 0 H GLY A 8 11.886 11.952 -2.068 1.00 0.00 H new ATOM 0 HA2 GLY A 8 13.403 13.225 -0.021 1.00 0.00 H new ATOM 0 HA3 GLY A 8 11.716 13.133 0.446 1.00 0.00 H new ATOM 124 N THR A 9 11.566 10.480 0.241 1.00 0.00 N ATOM 125 CA THR A 9 11.615 9.071 0.611 1.00 0.00 C ATOM 126 C THR A 9 10.340 8.348 0.193 1.00 0.00 C ATOM 127 O THR A 9 9.521 8.892 -0.547 1.00 0.00 O ATOM 128 CB THR A 9 11.818 8.896 2.128 1.00 0.00 C ATOM 129 OG1 THR A 9 11.944 10.176 2.757 1.00 0.00 O ATOM 130 CG2 THR A 9 13.056 8.060 2.416 1.00 0.00 C ATOM 0 H THR A 9 10.632 10.825 0.018 1.00 0.00 H new ATOM 0 HA THR A 9 12.465 8.635 0.085 1.00 0.00 H new ATOM 0 HB THR A 9 10.947 8.378 2.531 1.00 0.00 H new ATOM 0 HG1 THR A 9 12.071 10.056 3.721 1.00 0.00 H new ATOM 0 HG21 THR A 9 13.178 7.950 3.494 1.00 0.00 H new ATOM 0 HG22 THR A 9 12.944 7.076 1.961 1.00 0.00 H new ATOM 0 HG23 THR A 9 13.934 8.554 2.000 1.00 0.00 H new ATOM 138 N TYR A 10 10.178 7.120 0.673 1.00 0.00 N ATOM 139 CA TYR A 10 9.002 6.321 0.347 1.00 0.00 C ATOM 140 C TYR A 10 7.727 7.144 0.495 1.00 0.00 C ATOM 141 O TYR A 10 7.461 7.714 1.554 1.00 0.00 O ATOM 142 CB TYR A 10 8.933 5.086 1.247 1.00 0.00 C ATOM 143 CG TYR A 10 9.390 3.815 0.567 1.00 0.00 C ATOM 144 CD1 TYR A 10 8.721 2.615 0.774 1.00 0.00 C ATOM 145 CD2 TYR A 10 10.492 3.814 -0.280 1.00 0.00 C ATOM 146 CE1 TYR A 10 9.136 1.451 0.156 1.00 0.00 C ATOM 147 CE2 TYR A 10 10.912 2.655 -0.903 1.00 0.00 C ATOM 148 CZ TYR A 10 10.231 1.476 -0.682 1.00 0.00 C ATOM 149 OH TYR A 10 10.648 0.320 -1.300 1.00 0.00 O ATOM 0 H TYR A 10 10.846 6.656 1.289 1.00 0.00 H new ATOM 0 HA TYR A 10 9.088 6.001 -0.691 1.00 0.00 H new ATOM 0 HB2 TYR A 10 9.547 5.256 2.131 1.00 0.00 H new ATOM 0 HB3 TYR A 10 7.907 4.955 1.592 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.862 2.592 1.429 1.00 0.00 H new ATOM 0 HD2 TYR A 10 11.029 4.735 -0.454 1.00 0.00 H new ATOM 0 HE1 TYR A 10 8.606 0.526 0.328 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.769 2.672 -1.560 1.00 0.00 H new ATOM 0 HH TYR A 10 11.432 0.511 -1.857 1.00 0.00 H new ATOM 159 N VAL A 11 6.939 7.202 -0.574 1.00 0.00 N ATOM 160 CA VAL A 11 5.690 7.953 -0.565 1.00 0.00 C ATOM 161 C VAL A 11 4.550 7.132 -1.158 1.00 0.00 C ATOM 162 O VAL A 11 4.705 6.499 -2.203 1.00 0.00 O ATOM 163 CB VAL A 11 5.822 9.271 -1.351 1.00 0.00 C ATOM 164 CG1 VAL A 11 6.313 9.003 -2.765 1.00 0.00 C ATOM 165 CG2 VAL A 11 4.494 10.014 -1.371 1.00 0.00 C ATOM 0 H VAL A 11 7.144 6.737 -1.458 1.00 0.00 H new ATOM 0 HA VAL A 11 5.465 8.181 0.477 1.00 0.00 H new ATOM 0 HB VAL A 11 6.558 9.900 -0.850 1.00 0.00 H new ATOM 0 HG11 VAL A 11 6.400 9.946 -3.305 1.00 0.00 H new ATOM 0 HG12 VAL A 11 7.287 8.516 -2.726 1.00 0.00 H new ATOM 0 HG13 VAL A 11 5.604 8.354 -3.280 1.00 0.00 H new ATOM 0 HG21 VAL A 11 4.605 10.943 -1.930 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.736 9.392 -1.847 1.00 0.00 H new ATOM 0 HG23 VAL A 11 4.188 10.240 -0.350 1.00 0.00 H new ATOM 175 N CYS A 12 3.405 7.147 -0.485 1.00 0.00 N ATOM 176 CA CYS A 12 2.238 6.404 -0.944 1.00 0.00 C ATOM 177 C CYS A 12 0.969 7.240 -0.799 1.00 0.00 C ATOM 178 O CYS A 12 0.997 8.461 -0.959 1.00 0.00 O ATOM 179 CB CYS A 12 2.095 5.100 -0.157 1.00 0.00 C ATOM 180 SG CYS A 12 3.056 5.056 1.390 1.00 0.00 S ATOM 0 H CYS A 12 3.260 7.666 0.381 1.00 0.00 H new ATOM 0 HA CYS A 12 2.380 6.170 -1.999 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.042 4.943 0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 12 2.408 4.270 -0.790 1.00 0.00 H new