USER MOD reduce.3.24.130724 H: found=0, std=0, add=94, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 95 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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N LEU A 2 13.954 0.060 10.665 1.00 0.00 N ATOM 23 CA LEU A 2 14.998 -0.789 11.224 1.00 0.00 C ATOM 24 C LEU A 2 16.210 -0.901 10.306 1.00 0.00 C ATOM 25 O LEU A 2 17.350 -0.971 10.748 1.00 0.00 O ATOM 26 CB LEU A 2 14.466 -2.188 11.618 1.00 0.00 C ATOM 27 CG LEU A 2 13.645 -2.199 12.927 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.212 -1.709 12.752 1.00 0.00 C ATOM 29 CD2 LEU A 2 13.622 -3.593 13.561 1.00 0.00 C ATOM 0 HA LEU A 2 15.329 -0.296 12.138 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.845 -2.571 10.808 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.309 -2.870 11.724 1.00 0.00 H new ATOM 0 HG LEU A 2 14.156 -1.498 13.587 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.696 -1.744 13.711 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.221 -0.684 12.382 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.694 -2.348 12.037 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.036 -3.565 14.480 1.00 0.00 H new ATOM 0 HD22 LEU A 2 13.173 -4.302 12.865 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.641 -3.906 13.790 1.00 0.00 H new ATOM 41 N GLY A 3 15.990 -0.855 8.976 1.00 0.00 N ATOM 42 CA GLY A 3 17.062 -1.079 7.998 1.00 0.00 C ATOM 43 C GLY A 3 18.056 0.055 7.878 1.00 0.00 C ATOM 44 O GLY A 3 19.137 -0.125 7.330 1.00 0.00 O ATOM 0 H GLY A 3 15.078 -0.665 8.560 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.599 -1.988 8.270 1.00 0.00 H new ATOM 0 HA3 GLY A 3 16.613 -1.255 7.021 1.00 0.00 H new ATOM 48 N THR A 4 17.739 1.239 8.426 1.00 0.00 N ATOM 49 CA THR A 4 18.663 2.383 8.406 1.00 0.00 C ATOM 50 C THR A 4 19.834 2.189 9.348 1.00 0.00 C ATOM 51 O THR A 4 20.994 2.311 8.948 1.00 0.00 O ATOM 52 CB THR A 4 17.986 3.693 8.773 1.00 0.00 C ATOM 53 OG1 THR A 4 16.945 3.979 7.859 1.00 0.00 O ATOM 54 CG2 THR A 4 18.950 4.887 8.661 1.00 0.00 C ATOM 0 H THR A 4 16.850 1.428 8.888 1.00 0.00 H new ATOM 0 HA THR A 4 19.017 2.434 7.376 1.00 0.00 H new ATOM 0 HB THR A 4 17.628 3.569 9.795 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.515 4.824 8.107 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.427 5.804 8.932 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.794 4.738 9.335 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.314 4.966 7.637 1.00 0.00 H new ATOM 62 N ILE A 5 19.565 1.840 10.622 1.00 0.00 N ATOM 63 CA ILE A 5 20.596 1.625 11.635 1.00 0.00 C ATOM 64 C ILE A 5 21.353 0.336 11.358 1.00 0.00 C ATOM 65 O ILE A 5 22.573 0.274 11.469 1.00 0.00 O ATOM 66 CB ILE A 5 20.044 1.686 13.064 1.00 0.00 C ATOM 67 CG1 ILE A 5 19.148 2.943 13.271 1.00 0.00 C ATOM 68 CG2 ILE A 5 21.223 1.742 14.054 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.649 2.684 13.092 1.00 0.00 C ATOM 0 H ILE A 5 18.617 1.701 10.971 1.00 0.00 H new ATOM 0 HA ILE A 5 21.305 2.450 11.564 1.00 0.00 H new ATOM 0 HB ILE A 5 19.436 0.798 13.237 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.320 3.336 14.273 1.00 0.00 H new ATOM 0 HG13 ILE A 5 19.458 3.716 12.568 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.840 1.786 15.074 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.840 0.851 13.936 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.824 2.629 13.854 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.098 3.610 13.253 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.461 2.321 12.082 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.320 1.936 13.813 1.00 0.00 H new ATOM 81 N LEU A 6 20.628 -0.722 10.917 1.00 0.00 N ATOM 82 CA LEU A 6 21.225 -1.963 10.460 1.00 0.00 C ATOM 83 C LEU A 6 22.155 -1.810 9.259 1.00 0.00 C ATOM 84 O LEU A 6 23.189 -2.465 9.206 1.00 0.00 O ATOM 85 CB LEU A 6 20.121 -3.003 10.129 1.00 0.00 C ATOM 86 CG LEU A 6 19.795 -3.943 11.308 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.358 -4.461 11.222 1.00 0.00 C ATOM 88 CD2 LEU A 6 20.791 -5.117 11.371 1.00 0.00 C ATOM 0 H LEU A 6 19.609 -0.720 10.875 1.00 0.00 H new ATOM 0 HA LEU A 6 21.845 -2.308 11.287 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.214 -2.477 9.831 1.00 0.00 H new ATOM 0 HB3 LEU A 6 20.439 -3.600 9.274 1.00 0.00 H new ATOM 0 HG LEU A 6 19.891 -3.364 12.227 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.158 -5.121 12.066 1.00 0.00 H new ATOM 0 HD12 LEU A 6 17.666 -3.619 11.247 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.225 -5.012 10.291 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.538 -5.764 12.211 1.00 0.00 H new ATOM 0 HD22 LEU A 6 20.739 -5.689 10.444 1.00 0.00 H new ATOM 0 HD23 LEU A 6 21.802 -4.730 11.502 1.00 0.00 H new ATOM 100 N GLY A 7 21.821 -0.962 8.260 1.00 0.00 N ATOM 101 CA GLY A 7 22.671 -0.769 7.089 1.00 0.00 C ATOM 102 C GLY A 7 23.947 -0.019 7.373 1.00 0.00 C ATOM 103 O GLY A 7 24.989 -0.359 6.837 1.00 0.00 O ATOM 0 H GLY A 7 20.966 -0.406 8.252 1.00 0.00 H new ATOM 0 HA2 GLY A 7 22.920 -1.744 6.670 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.107 -0.230 6.328 1.00 0.00 H new ATOM 107 N LEU A 8 23.891 1.009 8.233 1.00 0.00 N ATOM 108 CA LEU A 8 25.036 1.829 8.605 1.00 0.00 C ATOM 109 C LEU A 8 26.150 1.051 9.284 1.00 0.00 C ATOM 110 O LEU A 8 27.329 1.265 9.022 1.00 0.00 O ATOM 111 CB LEU A 8 24.590 2.956 9.564 1.00 0.00 C ATOM 112 CG LEU A 8 23.765 4.035 8.853 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.950 4.831 9.885 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.690 4.941 8.015 1.00 0.00 C ATOM 0 H LEU A 8 23.027 1.293 8.695 1.00 0.00 H new ATOM 0 HA LEU A 8 25.429 2.227 7.670 1.00 0.00 H new ATOM 0 HB2 LEU A 8 24.001 2.528 10.375 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.470 3.414 10.016 1.00 0.00 H new ATOM 0 HG LEU A 8 23.059 3.569 8.166 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.365 5.597 9.375 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.279 4.157 10.417 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.627 5.305 10.596 1.00 0.00 H new ATOM 0 HD21 LEU A 8 24.095 5.704 7.514 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.419 5.420 8.668 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.211 4.340 7.270 1.00 0.00 H new ATOM 126 N LEU A 9 25.785 0.108 10.153 1.00 0.00 N ATOM 127 CA LEU A 9 26.728 -0.619 10.971 1.00 0.00 C ATOM 128 C LEU A 9 27.564 -1.652 10.211 1.00 0.00 C ATOM 129 O LEU A 9 28.586 -2.132 10.677 1.00 0.00 O ATOM 130 CB LEU A 9 25.911 -1.333 12.067 1.00 0.00 C ATOM 131 CG LEU A 9 26.701 -1.556 13.360 1.00 0.00 C ATOM 132 CD1 LEU A 9 26.784 -0.248 14.157 1.00 0.00 C ATOM 133 CD2 LEU A 9 26.067 -2.671 14.190 1.00 0.00 C ATOM 0 H LEU A 9 24.814 -0.168 10.303 1.00 0.00 H new ATOM 0 HA LEU A 9 27.447 0.098 11.369 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.021 -0.744 12.290 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.569 -2.296 11.687 1.00 0.00 H new ATOM 0 HG LEU A 9 27.715 -1.866 13.107 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.347 -0.416 15.075 1.00 0.00 H new ATOM 0 HD12 LEU A 9 27.285 0.512 13.558 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.778 0.091 14.406 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.642 -2.815 15.105 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.043 -2.398 14.444 1.00 0.00 H new ATOM 0 HD23 LEU A 9 26.063 -3.596 13.614 1.00 0.00 H new ATOM 145 N LYS A 10 27.126 -2.007 8.994 1.00 0.00 N ATOM 146 CA LYS A 10 27.723 -3.071 8.225 1.00 0.00 C ATOM 147 C LYS A 10 28.720 -2.556 7.181 1.00 0.00 C ATOM 148 O LYS A 10 29.265 -3.331 6.408 1.00 0.00 O ATOM 149 CB LYS A 10 26.597 -3.824 7.492 1.00 0.00 C ATOM 150 CG LYS A 10 25.610 -4.560 8.408 1.00 0.00 C ATOM 151 CD LYS A 10 24.403 -5.065 7.602 1.00 0.00 C ATOM 152 CE LYS A 10 23.296 -5.622 8.497 1.00 0.00 C ATOM 153 NZ LYS A 10 22.240 -6.226 7.662 1.00 0.00 N ATOM 0 H LYS A 10 26.342 -1.552 8.527 1.00 0.00 H new ATOM 0 HA LYS A 10 28.269 -3.716 8.913 1.00 0.00 H new ATOM 0 HB2 LYS A 10 26.042 -3.112 6.881 1.00 0.00 H new ATOM 0 HB3 LYS A 10 27.046 -4.547 6.811 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.110 -5.400 8.891 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.272 -3.892 9.200 1.00 0.00 H new ATOM 0 HD2 LYS A 10 24.004 -4.248 7.001 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.731 -5.840 6.909 1.00 0.00 H new ATOM 0 HE2 LYS A 10 23.706 -6.368 9.178 1.00 0.00 H new ATOM 0 HE3 LYS A 10 22.876 -4.826 9.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 21.488 -6.604 8.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 21.841 -5.503 7.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.645 -6.997 7.094 1.00 0.00 H new ATOM 167 N GLY A 11 28.953 -1.225 7.138 1.00 0.00 N ATOM 168 CA GLY A 11 29.841 -0.590 6.162 1.00 0.00 C ATOM 169 C GLY A 11 31.047 0.102 6.746 1.00 0.00 C ATOM 170 O GLY A 11 31.592 0.999 6.098 1.00 0.00 O ATOM 0 H GLY A 11 28.524 -0.565 7.787 1.00 0.00 H new ATOM 0 HA2 GLY A 11 30.183 -1.349 5.458 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.265 0.138 5.591 1.00 0.00 H new ATOM 174 N LEU A 12 31.428 -0.203 7.989 1.00 0.00 N ATOM 175 CA LEU A 12 32.293 0.659 8.782 1.00 0.00 C ATOM 176 C LEU A 12 33.666 0.050 9.228 1.00 0.00 C ATOM 177 O LEU A 12 34.587 -0.143 8.401 1.00 0.00 O ATOM 178 CB LEU A 12 31.489 1.147 10.026 1.00 0.00 C ATOM 179 CG LEU A 12 30.523 2.319 9.764 1.00 0.00 C ATOM 180 CD1 LEU A 12 29.781 2.658 11.071 1.00 0.00 C ATOM 181 CD2 LEU A 12 31.237 3.578 9.242 1.00 0.00 C ATOM 0 H LEU A 12 31.143 -1.056 8.470 1.00 0.00 H new ATOM 0 HA LEU A 12 32.579 1.478 8.122 1.00 0.00 H new ATOM 0 HB2 LEU A 12 30.917 0.307 10.422 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.195 1.445 10.801 1.00 0.00 H new ATOM 0 HG LEU A 12 29.827 2.001 8.988 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.095 3.487 10.895 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.219 1.786 11.407 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.503 2.941 11.837 1.00 0.00 H new ATOM 0 HD21 LEU A 12 30.505 4.369 9.076 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.971 3.911 9.976 1.00 0.00 H new ATOM 0 HD23 LEU A 12 31.741 3.348 8.304 1.00 0.00 H new