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 Set 1.1: A 1 ILE N :NH3+ -155:sc= 0.131 (180deg=-1.28) USER MOD Set 1.2: A 4 THR OG1 : rot -160:sc= 0.88 USER MOD Single : A 10 LYS NZ :NH3+ -164:sc= -0.795 (180deg=-1.42) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 14.206 3.145 8.937 1.00 0.00 N ATOM 2 CA ILE A 1 13.992 2.445 10.239 1.00 0.00 C ATOM 3 C ILE A 1 14.998 1.316 10.478 1.00 0.00 C ATOM 4 O ILE A 1 16.185 1.587 10.664 1.00 0.00 O ATOM 5 CB ILE A 1 12.519 2.055 10.343 1.00 0.00 C ATOM 6 CG1 ILE A 1 12.035 1.135 9.208 1.00 0.00 C ATOM 7 CG2 ILE A 1 11.645 3.341 10.386 1.00 0.00 C ATOM 8 CD1 ILE A 1 11.559 -0.225 9.723 1.00 0.00 C ATOM 0 H1 ILE A 1 13.825 4.111 8.995 1.00 0.00 H new ATOM 0 H2 ILE A 1 15.224 3.186 8.728 1.00 0.00 H new ATOM 0 H3 ILE A 1 13.718 2.626 8.179 1.00 0.00 H new ATOM 0 HA ILE A 1 14.203 3.118 11.070 1.00 0.00 H new ATOM 0 HB ILE A 1 12.415 1.482 11.264 1.00 0.00 H new ATOM 0 HG12 ILE A 1 11.221 1.622 8.671 1.00 0.00 H new ATOM 0 HG13 ILE A 1 12.845 0.987 8.494 1.00 0.00 H new ATOM 0 HG21 ILE A 1 10.593 3.064 10.460 1.00 0.00 H new ATOM 0 HG22 ILE A 1 11.924 3.942 11.252 1.00 0.00 H new ATOM 0 HG23 ILE A 1 11.804 3.920 9.476 1.00 0.00 H new ATOM 0 HD11 ILE A 1 11.228 -0.836 8.884 1.00 0.00 H new ATOM 0 HD12 ILE A 1 12.379 -0.727 10.236 1.00 0.00 H new ATOM 0 HD13 ILE A 1 10.730 -0.082 10.416 1.00 0.00 H new ATOM 22 N LEU A 2 14.586 0.022 10.457 1.00 0.00 N ATOM 23 CA LEU A 2 15.393 -1.159 10.722 1.00 0.00 C ATOM 24 C LEU A 2 16.562 -1.311 9.769 1.00 0.00 C ATOM 25 O LEU A 2 17.697 -1.514 10.196 1.00 0.00 O ATOM 26 CB LEU A 2 14.511 -2.437 10.669 1.00 0.00 C ATOM 27 CG LEU A 2 13.510 -2.538 11.842 1.00 0.00 C ATOM 28 CD1 LEU A 2 12.319 -3.441 11.479 1.00 0.00 C ATOM 29 CD2 LEU A 2 14.179 -3.031 13.136 1.00 0.00 C ATOM 0 H LEU A 2 13.619 -0.220 10.239 1.00 0.00 H new ATOM 0 HA LEU A 2 15.808 -1.028 11.721 1.00 0.00 H new ATOM 0 HB2 LEU A 2 13.960 -2.451 9.728 1.00 0.00 H new ATOM 0 HB3 LEU A 2 15.156 -3.316 10.674 1.00 0.00 H new ATOM 0 HG LEU A 2 13.141 -1.529 12.026 1.00 0.00 H new ATOM 0 HD11 LEU A 2 11.631 -3.493 12.323 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.800 -3.029 10.614 1.00 0.00 H new ATOM 0 HD13 LEU A 2 12.680 -4.442 11.243 1.00 0.00 H new ATOM 0 HD21 LEU A 2 13.436 -3.086 13.932 1.00 0.00 H new ATOM 0 HD22 LEU A 2 14.607 -4.020 12.970 1.00 0.00 H new ATOM 0 HD23 LEU A 2 14.969 -2.337 13.424 1.00 0.00 H new ATOM 41 N GLY A 3 16.351 -1.095 8.443 1.00 0.00 N ATOM 42 CA GLY A 3 17.438 -1.181 7.465 1.00 0.00 C ATOM 43 C GLY A 3 18.368 0.001 7.491 1.00 0.00 C ATOM 44 O GLY A 3 19.379 0.028 6.789 1.00 0.00 O ATOM 0 H GLY A 3 15.442 -0.863 8.042 1.00 0.00 H new ATOM 0 HA2 GLY A 3 18.012 -2.088 7.652 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.010 -1.274 6.467 1.00 0.00 H new ATOM 48 N THR A 4 18.075 1.011 8.332 1.00 0.00 N ATOM 49 CA THR A 4 18.907 2.187 8.462 1.00 0.00 C ATOM 50 C THR A 4 19.969 1.976 9.515 1.00 0.00 C ATOM 51 O THR A 4 21.151 2.051 9.207 1.00 0.00 O ATOM 52 CB THR A 4 18.123 3.444 8.831 1.00 0.00 C ATOM 53 OG1 THR A 4 16.915 3.534 8.076 1.00 0.00 O ATOM 54 CG2 THR A 4 18.942 4.692 8.508 1.00 0.00 C ATOM 0 H THR A 4 17.251 1.019 8.933 1.00 0.00 H new ATOM 0 HA THR A 4 19.353 2.337 7.479 1.00 0.00 H new ATOM 0 HB THR A 4 17.902 3.382 9.897 1.00 0.00 H new ATOM 0 HG1 THR A 4 16.595 4.460 8.081 1.00 0.00 H new ATOM 0 HG21 THR A 4 18.371 5.581 8.776 1.00 0.00 H new ATOM 0 HG22 THR A 4 19.873 4.673 9.075 1.00 0.00 H new ATOM 0 HG23 THR A 4 19.168 4.713 7.442 1.00 0.00 H new ATOM 62 N ILE A 5 19.597 1.659 10.770 1.00 0.00 N ATOM 63 CA ILE A 5 20.519 1.521 11.904 1.00 0.00 C ATOM 64 C ILE A 5 21.439 0.319 11.707 1.00 0.00 C ATOM 65 O ILE A 5 22.647 0.382 11.901 1.00 0.00 O ATOM 66 CB ILE A 5 19.755 1.482 13.235 1.00 0.00 C ATOM 67 CG1 ILE A 5 18.818 2.713 13.373 1.00 0.00 C ATOM 68 CG2 ILE A 5 20.748 1.458 14.427 1.00 0.00 C ATOM 69 CD1 ILE A 5 17.580 2.412 14.226 1.00 0.00 C ATOM 0 H ILE A 5 18.624 1.489 11.025 1.00 0.00 H new ATOM 0 HA ILE A 5 21.160 2.402 11.946 1.00 0.00 H new ATOM 0 HB ILE A 5 19.151 0.575 13.246 1.00 0.00 H new ATOM 0 HG12 ILE A 5 19.371 3.539 13.819 1.00 0.00 H new ATOM 0 HG13 ILE A 5 18.503 3.039 12.382 1.00 0.00 H new ATOM 0 HG21 ILE A 5 20.191 1.430 15.364 1.00 0.00 H new ATOM 0 HG22 ILE A 5 21.381 0.574 14.355 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.370 2.353 14.401 1.00 0.00 H new ATOM 0 HD11 ILE A 5 16.958 3.304 14.292 1.00 0.00 H new ATOM 0 HD12 ILE A 5 17.009 1.605 13.767 1.00 0.00 H new ATOM 0 HD13 ILE A 5 17.892 2.113 15.227 1.00 0.00 H new ATOM 81 N LEU A 6 20.881 -0.810 11.216 1.00 0.00 N ATOM 82 CA LEU A 6 21.624 -1.989 10.805 1.00 0.00 C ATOM 83 C LEU A 6 22.559 -1.762 9.619 1.00 0.00 C ATOM 84 O LEU A 6 23.613 -2.386 9.515 1.00 0.00 O ATOM 85 CB LEU A 6 20.613 -3.112 10.473 1.00 0.00 C ATOM 86 CG LEU A 6 20.156 -3.895 11.717 1.00 0.00 C ATOM 87 CD1 LEU A 6 18.718 -4.422 11.582 1.00 0.00 C ATOM 88 CD2 LEU A 6 21.095 -5.078 11.961 1.00 0.00 C ATOM 0 H LEU A 6 19.873 -0.914 11.097 1.00 0.00 H new ATOM 0 HA LEU A 6 22.273 -2.264 11.637 1.00 0.00 H new ATOM 0 HB2 LEU A 6 19.742 -2.676 9.984 1.00 0.00 H new ATOM 0 HB3 LEU A 6 21.066 -3.803 9.762 1.00 0.00 H new ATOM 0 HG LEU A 6 20.184 -3.202 12.558 1.00 0.00 H new ATOM 0 HD11 LEU A 6 18.444 -4.967 12.485 1.00 0.00 H new ATOM 0 HD12 LEU A 6 18.035 -3.584 11.442 1.00 0.00 H new ATOM 0 HD13 LEU A 6 18.654 -5.089 10.722 1.00 0.00 H new ATOM 0 HD21 LEU A 6 20.766 -5.628 12.843 1.00 0.00 H new ATOM 0 HD22 LEU A 6 21.080 -5.739 11.095 1.00 0.00 H new ATOM 0 HD23 LEU A 6 22.109 -4.711 12.120 1.00 0.00 H new ATOM 100 N GLY A 7 22.196 -0.865 8.679 1.00 0.00 N ATOM 101 CA GLY A 7 22.956 -0.566 7.472 1.00 0.00 C ATOM 102 C GLY A 7 24.065 0.443 7.649 1.00 0.00 C ATOM 103 O GLY A 7 24.829 0.680 6.732 1.00 0.00 O ATOM 0 H GLY A 7 21.338 -0.318 8.752 1.00 0.00 H new ATOM 0 HA2 GLY A 7 23.386 -1.493 7.093 1.00 0.00 H new ATOM 0 HA3 GLY A 7 22.269 -0.198 6.710 1.00 0.00 H new ATOM 107 N LEU A 8 24.171 1.032 8.855 1.00 0.00 N ATOM 108 CA LEU A 8 25.240 1.959 9.229 1.00 0.00 C ATOM 109 C LEU A 8 26.214 1.283 10.162 1.00 0.00 C ATOM 110 O LEU A 8 27.062 1.946 10.738 1.00 0.00 O ATOM 111 CB LEU A 8 24.669 3.124 10.052 1.00 0.00 C ATOM 112 CG LEU A 8 23.763 4.053 9.237 1.00 0.00 C ATOM 113 CD1 LEU A 8 22.668 4.539 10.178 1.00 0.00 C ATOM 114 CD2 LEU A 8 24.580 5.182 8.613 1.00 0.00 C ATOM 0 H LEU A 8 23.500 0.870 9.606 1.00 0.00 H new ATOM 0 HA LEU A 8 25.710 2.292 8.304 1.00 0.00 H new ATOM 0 HB2 LEU A 8 24.104 2.723 10.894 1.00 0.00 H new ATOM 0 HB3 LEU A 8 25.493 3.704 10.468 1.00 0.00 H new ATOM 0 HG LEU A 8 23.300 3.539 8.395 1.00 0.00 H new ATOM 0 HD11 LEU A 8 21.995 5.207 9.640 1.00 0.00 H new ATOM 0 HD12 LEU A 8 22.106 3.684 10.555 1.00 0.00 H new ATOM 0 HD13 LEU A 8 23.118 5.074 11.014 1.00 0.00 H new ATOM 0 HD21 LEU A 8 23.921 5.833 8.038 1.00 0.00 H new ATOM 0 HD22 LEU A 8 25.063 5.760 9.401 1.00 0.00 H new ATOM 0 HD23 LEU A 8 25.339 4.761 7.954 1.00 0.00 H new ATOM 126 N LEU A 9 26.069 -0.027 10.360 1.00 0.00 N ATOM 127 CA LEU A 9 26.926 -0.748 11.274 1.00 0.00 C ATOM 128 C LEU A 9 27.637 -1.868 10.570 1.00 0.00 C ATOM 129 O LEU A 9 28.824 -2.126 10.741 1.00 0.00 O ATOM 130 CB LEU A 9 26.069 -1.371 12.392 1.00 0.00 C ATOM 131 CG LEU A 9 26.911 -2.233 13.343 1.00 0.00 C ATOM 132 CD1 LEU A 9 28.116 -1.421 13.866 1.00 0.00 C ATOM 133 CD2 LEU A 9 26.010 -2.788 14.449 1.00 0.00 C ATOM 0 H LEU A 9 25.365 -0.601 9.896 1.00 0.00 H new ATOM 0 HA LEU A 9 27.655 -0.046 11.679 1.00 0.00 H new ATOM 0 HB2 LEU A 9 25.578 -0.579 12.958 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.282 -1.981 11.949 1.00 0.00 H new ATOM 0 HG LEU A 9 27.333 -3.091 12.820 1.00 0.00 H new ATOM 0 HD11 LEU A 9 28.707 -2.041 14.540 1.00 0.00 H new ATOM 0 HD12 LEU A 9 28.735 -1.106 13.026 1.00 0.00 H new ATOM 0 HD13 LEU A 9 27.757 -0.542 14.402 1.00 0.00 H new ATOM 0 HD21 LEU A 9 26.603 -3.401 15.128 1.00 0.00 H new ATOM 0 HD22 LEU A 9 25.563 -1.962 15.003 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.222 -3.396 14.005 1.00 0.00 H new ATOM 145 N LYS A 10 26.923 -2.511 9.643 1.00 0.00 N ATOM 146 CA LYS A 10 27.528 -3.484 8.763 1.00 0.00 C ATOM 147 C LYS A 10 28.025 -2.750 7.541 1.00 0.00 C ATOM 148 O LYS A 10 28.505 -3.349 6.586 1.00 0.00 O ATOM 149 CB LYS A 10 26.425 -4.473 8.336 1.00 0.00 C ATOM 150 CG LYS A 10 25.891 -5.259 9.534 1.00 0.00 C ATOM 151 CD LYS A 10 24.552 -5.909 9.215 1.00 0.00 C ATOM 152 CE LYS A 10 24.015 -6.646 10.423 1.00 0.00 C ATOM 153 NZ LYS A 10 22.716 -7.204 10.047 1.00 0.00 N ATOM 0 H LYS A 10 25.925 -2.367 9.491 1.00 0.00 H new ATOM 0 HA LYS A 10 28.348 -4.012 9.249 1.00 0.00 H new ATOM 0 HB2 LYS A 10 25.608 -3.928 7.862 1.00 0.00 H new ATOM 0 HB3 LYS A 10 26.821 -5.164 7.592 1.00 0.00 H new ATOM 0 HG2 LYS A 10 26.611 -6.026 9.819 1.00 0.00 H new ATOM 0 HG3 LYS A 10 25.780 -4.592 10.389 1.00 0.00 H new ATOM 0 HD2 LYS A 10 23.838 -5.148 8.900 1.00 0.00 H new ATOM 0 HD3 LYS A 10 24.668 -6.602 8.382 1.00 0.00 H new ATOM 0 HE2 LYS A 10 24.700 -7.437 10.727 1.00 0.00 H new ATOM 0 HE3 LYS A 10 23.912 -5.970 11.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 22.195 -7.479 10.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 22.170 -6.490 9.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 22.858 -8.040 9.445 1.00 0.00 H new ATOM 167 N GLY A 11 27.891 -1.405 7.586 1.00 0.00 N ATOM 168 CA GLY A 11 28.136 -0.455 6.529 1.00 0.00 C ATOM 169 C GLY A 11 29.332 0.419 6.710 1.00 0.00 C ATOM 170 O GLY A 11 29.339 1.534 6.200 1.00 0.00 O ATOM 0 H GLY A 11 27.583 -0.941 8.440 1.00 0.00 H new ATOM 0 HA2 GLY A 11 28.246 -1.002 5.592 1.00 0.00 H new ATOM 0 HA3 GLY A 11 27.257 0.181 6.425 1.00 0.00 H new ATOM 174 N LEU A 12 30.314 -0.024 7.496 1.00 0.00 N ATOM 175 CA LEU A 12 31.390 0.822 7.979 1.00 0.00 C ATOM 176 C LEU A 12 32.826 0.350 7.603 1.00 0.00 C ATOM 177 O LEU A 12 33.003 -0.790 7.093 1.00 0.00 O ATOM 178 CB LEU A 12 31.331 0.839 9.520 1.00 0.00 C ATOM 179 CG LEU A 12 30.125 1.492 10.214 1.00 0.00 C ATOM 180 CD1 LEU A 12 30.158 1.164 11.717 1.00 0.00 C ATOM 181 CD2 LEU A 12 30.119 3.005 10.007 1.00 0.00 C ATOM 0 H LEU A 12 30.379 -0.991 7.815 1.00 0.00 H new ATOM 0 HA LEU A 12 31.232 1.792 7.508 1.00 0.00 H new ATOM 0 HB2 LEU A 12 31.388 -0.194 9.863 1.00 0.00 H new ATOM 0 HB3 LEU A 12 32.229 1.343 9.878 1.00 0.00 H new ATOM 0 HG LEU A 12 29.213 1.091 9.771 1.00 0.00 H new ATOM 0 HD11 LEU A 12 29.303 1.627 12.209 1.00 0.00 H new ATOM 0 HD12 LEU A 12 30.115 0.084 11.855 1.00 0.00 H new ATOM 0 HD13 LEU A 12 31.080 1.549 12.153 1.00 0.00 H new ATOM 0 HD21 LEU A 12 29.254 3.438 10.510 1.00 0.00 H new ATOM 0 HD22 LEU A 12 31.032 3.433 10.422 1.00 0.00 H new ATOM 0 HD23 LEU A 12 30.067 3.226 8.941 1.00 0.00 H new HETATM 193 N NH2 A 13 33.940 1.263 7.898 1.00 0.00 N TER 196 NH2 A 13