USER MOD reduce.3.24.130724 H: found=0, std=0, add=108, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 110 hydrogens (2 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 ILE N :NH3+ 151:sc= -0.147 (180deg=-0.271) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 179:sc= -0.366 (180deg=-0.371) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 12.308 2.836 10.166 1.00 0.00 N ATOM 2 CA ILE A 1 13.641 2.506 9.599 1.00 0.00 C ATOM 3 C ILE A 1 14.387 1.485 10.422 1.00 0.00 C ATOM 4 O ILE A 1 14.793 1.749 11.548 1.00 0.00 O ATOM 5 CB ILE A 1 14.465 3.756 9.264 1.00 0.00 C ATOM 6 CG1 ILE A 1 14.540 4.871 10.339 1.00 0.00 C ATOM 7 CG2 ILE A 1 13.914 4.319 7.936 1.00 0.00 C ATOM 8 CD1 ILE A 1 15.688 4.734 11.339 1.00 0.00 C ATOM 0 H1 ILE A 1 12.054 3.812 9.911 1.00 0.00 H new ATOM 0 H2 ILE A 1 11.596 2.182 9.783 1.00 0.00 H new ATOM 0 H3 ILE A 1 12.339 2.746 11.202 1.00 0.00 H new ATOM 0 HA ILE A 1 13.459 2.019 8.641 1.00 0.00 H new ATOM 0 HB ILE A 1 15.502 3.426 9.201 1.00 0.00 H new ATOM 0 HG12 ILE A 1 14.631 5.834 9.836 1.00 0.00 H new ATOM 0 HG13 ILE A 1 13.599 4.887 10.890 1.00 0.00 H new ATOM 0 HG21 ILE A 1 14.474 5.212 7.659 1.00 0.00 H new ATOM 0 HG22 ILE A 1 14.017 3.569 7.152 1.00 0.00 H new ATOM 0 HG23 ILE A 1 12.861 4.574 8.058 1.00 0.00 H new ATOM 0 HD11 ILE A 1 15.653 5.561 12.048 1.00 0.00 H new ATOM 0 HD12 ILE A 1 15.592 3.791 11.877 1.00 0.00 H new ATOM 0 HD13 ILE A 1 16.639 4.752 10.806 1.00 0.00 H new ATOM 22 N LEU A 2 14.567 0.255 9.912 1.00 0.00 N ATOM 23 CA LEU A 2 15.348 -0.752 10.637 1.00 0.00 C ATOM 24 C LEU A 2 16.618 -1.068 9.886 1.00 0.00 C ATOM 25 O LEU A 2 17.693 -1.209 10.473 1.00 0.00 O ATOM 26 CB LEU A 2 14.546 -2.046 10.884 1.00 0.00 C ATOM 27 CG LEU A 2 13.467 -1.892 11.989 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.144 -1.319 11.464 1.00 0.00 C ATOM 29 CD2 LEU A 2 13.197 -3.246 12.670 1.00 0.00 C ATOM 0 H LEU A 2 14.189 -0.059 9.018 1.00 0.00 H new ATOM 0 HA LEU A 2 15.595 -0.329 11.611 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.065 -2.351 9.955 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.233 -2.844 11.164 1.00 0.00 H new ATOM 0 HG LEU A 2 13.870 -1.180 12.709 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.432 -1.236 12.285 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.320 -0.332 11.035 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.739 -1.981 10.698 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.438 -3.120 13.442 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.844 -3.963 11.928 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.117 -3.616 13.123 1.00 0.00 H new ATOM 41 N GLY A 3 16.580 -1.084 8.533 1.00 0.00 N ATOM 42 CA GLY A 3 17.763 -1.369 7.728 1.00 0.00 C ATOM 43 C GLY A 3 18.724 -0.223 7.653 1.00 0.00 C ATOM 44 O GLY A 3 19.849 -0.371 7.191 1.00 0.00 O ATOM 0 H GLY A 3 15.737 -0.901 7.988 1.00 0.00 H new ATOM 0 HA2 GLY A 3 18.276 -2.236 8.144 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.450 -1.637 6.719 1.00 0.00 H new ATOM 48 N THR A 4 18.333 0.963 8.148 1.00 0.00 N ATOM 49 CA THR A 4 19.228 2.108 8.231 1.00 0.00 C ATOM 50 C THR A 4 20.211 1.993 9.374 1.00 0.00 C ATOM 51 O THR A 4 21.405 2.094 9.154 1.00 0.00 O ATOM 52 CB THR A 4 18.462 3.414 8.415 1.00 0.00 C ATOM 53 OG1 THR A 4 17.399 3.491 7.491 1.00 0.00 O ATOM 54 CG2 THR A 4 19.362 4.634 8.165 1.00 0.00 C ATOM 0 H THR A 4 17.392 1.145 8.497 1.00 0.00 H new ATOM 0 HA THR A 4 19.768 2.115 7.284 1.00 0.00 H new ATOM 0 HB THR A 4 18.096 3.422 9.442 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.914 4.333 7.620 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.784 5.547 8.305 1.00 0.00 H new ATOM 0 HG22 THR A 4 20.196 4.621 8.867 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.746 4.600 7.145 1.00 0.00 H new ATOM 62 N ILE A 5 19.764 1.731 10.621 1.00 0.00 N ATOM 63 CA ILE A 5 20.648 1.641 11.790 1.00 0.00 C ATOM 64 C ILE A 5 21.512 0.395 11.686 1.00 0.00 C ATOM 65 O ILE A 5 22.714 0.406 11.961 1.00 0.00 O ATOM 66 CB ILE A 5 19.859 1.744 13.098 1.00 0.00 C ATOM 67 CG1 ILE A 5 18.969 3.017 13.119 1.00 0.00 C ATOM 68 CG2 ILE A 5 20.826 1.792 14.304 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.689 2.815 13.942 1.00 0.00 C ATOM 0 H ILE A 5 18.780 1.577 10.839 1.00 0.00 H new ATOM 0 HA ILE A 5 21.326 2.495 11.803 1.00 0.00 H new ATOM 0 HB ILE A 5 19.221 0.863 13.167 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.538 3.849 13.533 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.703 3.290 12.098 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.252 1.865 15.228 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.430 0.885 14.323 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.479 2.660 14.213 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.099 3.731 13.928 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.105 2.001 13.513 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.953 2.569 14.971 1.00 0.00 H new ATOM 81 N LEU A 6 20.934 -0.717 11.203 1.00 0.00 N ATOM 82 CA LEU A 6 21.651 -1.919 10.832 1.00 0.00 C ATOM 83 C LEU A 6 22.613 -1.762 9.638 1.00 0.00 C ATOM 84 O LEU A 6 23.676 -2.381 9.605 1.00 0.00 O ATOM 85 CB LEU A 6 20.623 -3.057 10.573 1.00 0.00 C ATOM 86 CG LEU A 6 20.179 -3.757 11.880 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.734 -4.263 11.798 1.00 0.00 C ATOM 88 CD2 LEU A 6 21.110 -4.915 12.235 1.00 0.00 C ATOM 0 H LEU A 6 19.927 -0.793 11.061 1.00 0.00 H new ATOM 0 HA LEU A 6 22.302 -2.164 11.671 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.749 -2.646 10.069 1.00 0.00 H new ATOM 0 HB3 LEU A 6 21.062 -3.794 9.900 1.00 0.00 H new ATOM 0 HG LEU A 6 20.234 -3.005 12.667 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.464 -4.747 12.736 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.064 -3.422 11.618 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.645 -4.979 10.981 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.770 -5.385 13.158 1.00 0.00 H new ATOM 0 HD22 LEU A 6 21.101 -5.649 11.429 1.00 0.00 H new ATOM 0 HD23 LEU A 6 22.124 -4.538 12.372 1.00 0.00 H new ATOM 100 N GLY A 7 22.268 -0.943 8.618 1.00 0.00 N ATOM 101 CA GLY A 7 23.102 -0.711 7.437 1.00 0.00 C ATOM 102 C GLY A 7 24.199 0.291 7.624 1.00 0.00 C ATOM 103 O GLY A 7 25.105 0.396 6.811 1.00 0.00 O ATOM 0 H GLY A 7 21.391 -0.423 8.601 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.545 -1.659 7.131 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.463 -0.379 6.619 1.00 0.00 H new ATOM 107 N LEU A 8 24.179 1.021 8.743 1.00 0.00 N ATOM 108 CA LEU A 8 25.234 1.935 9.173 1.00 0.00 C ATOM 109 C LEU A 8 26.146 1.254 10.138 1.00 0.00 C ATOM 110 O LEU A 8 27.024 1.880 10.724 1.00 0.00 O ATOM 111 CB LEU A 8 24.620 3.101 9.960 1.00 0.00 C ATOM 112 CG LEU A 8 23.814 4.062 9.086 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.841 4.806 10.009 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.745 4.947 8.261 1.00 0.00 C ATOM 0 H LEU A 8 23.397 0.988 9.397 1.00 0.00 H new ATOM 0 HA LEU A 8 25.762 2.268 8.279 1.00 0.00 H new ATOM 0 HB2 LEU A 8 23.973 2.702 10.741 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.417 3.654 10.457 1.00 0.00 H new ATOM 0 HG LEU A 8 23.218 3.544 8.335 1.00 0.00 H new ATOM 0 HD11 LEU A 8 22.245 5.504 9.422 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.182 4.088 10.498 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.404 5.355 10.764 1.00 0.00 H new ATOM 0 HD21 LEU A 8 24.153 5.624 7.646 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.382 5.527 8.929 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.366 4.323 7.619 1.00 0.00 H new ATOM 126 N LEU A 9 25.945 -0.053 10.338 1.00 0.00 N ATOM 127 CA LEU A 9 26.767 -0.865 11.206 1.00 0.00 C ATOM 128 C LEU A 9 27.477 -1.896 10.376 1.00 0.00 C ATOM 129 O LEU A 9 28.652 -2.189 10.542 1.00 0.00 O ATOM 130 CB LEU A 9 25.854 -1.582 12.215 1.00 0.00 C ATOM 131 CG LEU A 9 26.618 -2.509 13.165 1.00 0.00 C ATOM 132 CD1 LEU A 9 27.740 -1.717 13.833 1.00 0.00 C ATOM 133 CD2 LEU A 9 25.687 -3.134 14.210 1.00 0.00 C ATOM 0 H LEU A 9 25.191 -0.573 9.889 1.00 0.00 H new ATOM 0 HA LEU A 9 27.493 -0.243 11.730 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.314 -0.837 12.800 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.108 -2.163 11.672 1.00 0.00 H new ATOM 0 HG LEU A 9 27.045 -3.332 12.592 1.00 0.00 H new ATOM 0 HD11 LEU A 9 28.291 -2.368 14.512 1.00 0.00 H new ATOM 0 HD12 LEU A 9 28.417 -1.332 13.071 1.00 0.00 H new ATOM 0 HD13 LEU A 9 27.314 -0.885 14.394 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.263 -3.786 14.867 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.220 -2.345 14.800 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.915 -3.716 13.707 1.00 0.00 H new ATOM 145 N LYS A 10 26.757 -2.435 9.381 1.00 0.00 N ATOM 146 CA LYS A 10 27.311 -3.404 8.463 1.00 0.00 C ATOM 147 C LYS A 10 27.920 -2.704 7.273 1.00 0.00 C ATOM 148 O LYS A 10 28.405 -3.361 6.358 1.00 0.00 O ATOM 149 CB LYS A 10 26.168 -4.327 7.990 1.00 0.00 C ATOM 150 CG LYS A 10 25.606 -5.160 9.148 1.00 0.00 C ATOM 151 CD LYS A 10 24.240 -5.739 8.792 1.00 0.00 C ATOM 152 CE LYS A 10 23.591 -6.397 9.989 1.00 0.00 C ATOM 153 NZ LYS A 10 22.270 -6.891 9.571 1.00 0.00 N ATOM 0 H LYS A 10 25.780 -2.204 9.202 1.00 0.00 H new ATOM 0 HA LYS A 10 28.089 -3.983 8.960 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.371 -3.726 7.552 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.535 -4.991 7.207 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.296 -5.969 9.388 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.521 -4.539 10.040 1.00 0.00 H new ATOM 0 HD2 LYS A 10 23.594 -4.946 8.416 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.350 -6.468 7.989 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.208 -7.218 10.354 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.491 -5.685 10.808 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 21.807 -7.365 10.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 21.684 -6.092 9.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.384 -7.567 8.789 1.00 0.00 H new ATOM 167 N GLY A 11 27.923 -1.352 7.293 1.00 0.00 N ATOM 168 CA GLY A 11 28.492 -0.473 6.274 1.00 0.00 C ATOM 169 C GLY A 11 29.632 0.360 6.751 1.00 0.00 C ATOM 170 O GLY A 11 29.785 1.509 6.335 1.00 0.00 O ATOM 0 H GLY A 11 27.505 -0.829 8.063 1.00 0.00 H new ATOM 0 HA2 GLY A 11 28.827 -1.080 5.433 1.00 0.00 H new ATOM 0 HA3 GLY A 11 27.708 0.185 5.899 1.00 0.00 H new ATOM 174 N LEU A 12 30.439 -0.189 7.676 1.00 0.00 N ATOM 175 CA LEU A 12 31.507 0.525 8.356 1.00 0.00 C ATOM 176 C LEU A 12 32.944 0.013 8.051 1.00 0.00 C ATOM 177 O LEU A 12 33.361 0.028 6.864 1.00 0.00 O ATOM 178 CB LEU A 12 31.245 0.409 9.873 1.00 0.00 C ATOM 179 CG LEU A 12 30.099 1.253 10.435 1.00 0.00 C ATOM 180 CD1 LEU A 12 30.014 1.029 11.944 1.00 0.00 C ATOM 181 CD2 LEU A 12 30.200 2.758 10.122 1.00 0.00 C ATOM 0 H LEU A 12 30.356 -1.162 7.970 1.00 0.00 H new ATOM 0 HA LEU A 12 31.485 1.552 7.991 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.044 -0.637 10.105 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.160 0.682 10.399 1.00 0.00 H new ATOM 0 HG LEU A 12 29.190 0.919 9.935 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.200 1.626 12.355 1.00 0.00 H new ATOM 0 HD12 LEU A 12 29.828 -0.026 12.145 1.00 0.00 H new ATOM 0 HD13 LEU A 12 30.954 1.327 12.410 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.347 3.278 10.558 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.123 3.156 10.544 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.202 2.906 9.042 1.00 0.00 H new HETATM 193 N NH2 A 13 33.814 -0.362 9.175 1.00 0.00 N TER 196 NH2 A 13