USER MOD reduce.3.24.130724 H: found=0, std=0, add=89, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 90 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 70:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 29 N LEU A 3 -1.281 -7.756 12.472 1.00 25.00 N ATOM 30 CA LEU A 3 -0.608 -6.486 12.772 1.00 25.00 C ATOM 31 C LEU A 3 0.495 -6.690 13.786 1.00 25.00 C ATOM 32 O LEU A 3 1.559 -6.074 13.705 1.00 25.00 O ATOM 33 CB LEU A 3 -1.603 -5.465 13.336 1.00 25.00 C ATOM 34 CG LEU A 3 -2.408 -4.646 12.324 1.00 25.00 C ATOM 35 CD1 LEU A 3 -3.501 -3.865 13.053 1.00 25.00 C ATOM 36 CD2 LEU A 3 -1.494 -3.683 11.581 1.00 25.00 C ATOM 0 HA LEU A 3 -0.185 -6.113 11.839 1.00 25.00 H new ATOM 0 HB2 LEU A 3 -2.306 -5.996 13.978 1.00 25.00 H new ATOM 0 HB3 LEU A 3 -1.053 -4.771 13.972 1.00 25.00 H new ATOM 0 HG LEU A 3 -2.865 -5.323 11.602 1.00 25.00 H new ATOM 0 HD11 LEU A 3 -4.074 -3.282 12.332 1.00 25.00 H new ATOM 0 HD12 LEU A 3 -4.165 -4.561 13.566 1.00 25.00 H new ATOM 0 HD13 LEU A 3 -3.045 -3.194 13.781 1.00 25.00 H new ATOM 0 HD21 LEU A 3 -2.079 -3.106 10.864 1.00 25.00 H new ATOM 0 HD22 LEU A 3 -1.023 -3.006 12.293 1.00 25.00 H new ATOM 0 HD23 LEU A 3 -0.725 -4.246 11.052 1.00 25.00 H new ATOM 48 N LYS A 4 0.258 -7.584 14.729 1.00 25.00 N ATOM 49 CA LYS A 4 1.256 -7.898 15.746 1.00 25.00 C ATOM 50 C LYS A 4 2.485 -8.511 15.087 1.00 25.00 C ATOM 51 O LYS A 4 3.621 -8.212 15.451 1.00 25.00 O ATOM 52 CB LYS A 4 0.645 -8.849 16.771 1.00 25.00 C ATOM 53 CG LYS A 4 1.311 -8.828 18.127 1.00 25.00 C ATOM 54 CD LYS A 4 0.493 -9.661 19.094 1.00 25.00 C ATOM 55 CE LYS A 4 1.055 -9.642 20.496 1.00 25.00 C ATOM 56 NZ LYS A 4 0.273 -10.581 21.366 1.00 25.00 N ATOM 0 H LYS A 4 -0.614 -8.107 14.815 1.00 25.00 H new ATOM 0 HA LYS A 4 1.568 -6.989 16.260 1.00 25.00 H new ATOM 0 HB2 LYS A 4 -0.409 -8.600 16.895 1.00 25.00 H new ATOM 0 HB3 LYS A 4 0.688 -9.864 16.376 1.00 25.00 H new ATOM 0 HG2 LYS A 4 2.324 -9.223 18.054 1.00 25.00 H new ATOM 0 HG3 LYS A 4 1.393 -7.803 18.490 1.00 25.00 H new ATOM 0 HD2 LYS A 4 -0.531 -9.289 19.112 1.00 25.00 H new ATOM 0 HD3 LYS A 4 0.452 -10.690 18.737 1.00 25.00 H new ATOM 0 HE2 LYS A 4 2.105 -9.934 20.481 1.00 25.00 H new ATOM 0 HE3 LYS A 4 1.010 -8.632 20.903 1.00 25.00 H new ATOM 0 HZ1 LYS A 4 0.662 -10.566 22.330 1.00 25.00 H new ATOM 0 HZ2 LYS A 4 -0.723 -10.284 21.390 1.00 25.00 H new ATOM 0 HZ3 LYS A 4 0.337 -11.545 20.982 1.00 25.00 H new ATOM 70 N ARG A 5 2.267 -9.314 14.058 1.00 25.00 N ATOM 71 CA ARG A 5 3.377 -9.916 13.316 1.00 25.00 C ATOM 72 C ARG A 5 4.112 -8.927 12.445 1.00 25.00 C ATOM 73 O ARG A 5 5.312 -9.056 12.230 1.00 25.00 O ATOM 74 CB ARG A 5 2.891 -11.107 12.479 1.00 25.00 C ATOM 75 CG ARG A 5 2.474 -12.316 13.320 1.00 25.00 C ATOM 76 CD ARG A 5 3.686 -13.005 13.937 1.00 25.00 C ATOM 77 NE ARG A 5 3.287 -14.062 14.874 1.00 25.00 N ATOM 78 CZ ARG A 5 4.119 -14.778 15.618 1.00 25.00 C ATOM 79 NH1 ARG A 5 5.415 -14.615 15.577 1.00 25.00 N ATOM 80 NH2 ARG A 5 3.633 -15.668 16.427 1.00 25.00 N ATOM 0 H ARG A 5 1.340 -9.566 13.715 1.00 25.00 H new ATOM 0 HA ARG A 5 4.089 -10.268 14.063 1.00 25.00 H new ATOM 0 HB2 ARG A 5 2.045 -10.790 11.868 1.00 25.00 H new ATOM 0 HB3 ARG A 5 3.684 -11.407 11.794 1.00 25.00 H new ATOM 0 HG2 ARG A 5 1.794 -11.996 14.109 1.00 25.00 H new ATOM 0 HG3 ARG A 5 1.928 -13.024 12.697 1.00 25.00 H new ATOM 0 HD2 ARG A 5 4.304 -13.432 13.147 1.00 25.00 H new ATOM 0 HD3 ARG A 5 4.298 -12.269 14.457 1.00 25.00 H new ATOM 0 HE ARG A 5 2.290 -14.262 14.960 1.00 25.00 H new ATOM 0 HH11 ARG A 5 5.822 -13.916 14.956 1.00 25.00 H new ATOM 0 HH12 ARG A 5 6.020 -15.187 16.166 1.00 25.00 H new ATOM 0 HH21 ARG A 5 2.624 -15.809 16.484 1.00 25.00 H new ATOM 0 HH22 ARG A 5 4.259 -16.227 17.006 1.00 25.00 H new ATOM 94 N ILE A 6 3.417 -7.900 12.010 1.00 25.00 N ATOM 95 CA ILE A 6 4.041 -6.832 11.228 1.00 25.00 C ATOM 96 C ILE A 6 4.938 -6.018 12.159 1.00 25.00 C ATOM 97 O ILE A 6 6.080 -5.724 11.821 1.00 25.00 O ATOM 98 CB ILE A 6 2.970 -5.924 10.552 1.00 25.00 C ATOM 99 CG1 ILE A 6 2.240 -6.712 9.446 1.00 25.00 C ATOM 100 CG2 ILE A 6 3.623 -4.660 9.943 1.00 25.00 C ATOM 101 CD1 ILE A 6 0.927 -6.073 8.948 1.00 25.00 C ATOM 0 H ILE A 6 2.419 -7.773 12.179 1.00 25.00 H new ATOM 0 HA ILE A 6 4.636 -7.268 10.426 1.00 25.00 H new ATOM 0 HB ILE A 6 2.255 -5.612 11.313 1.00 25.00 H new ATOM 0 HG12 ILE A 6 2.915 -6.828 8.598 1.00 25.00 H new ATOM 0 HG13 ILE A 6 2.021 -7.713 9.818 1.00 25.00 H new ATOM 0 HG21 ILE A 6 2.855 -4.042 9.477 1.00 25.00 H new ATOM 0 HG22 ILE A 6 4.118 -4.091 10.730 1.00 25.00 H new ATOM 0 HG23 ILE A 6 4.356 -4.955 9.192 1.00 25.00 H new ATOM 0 HD11 ILE A 6 0.489 -6.700 8.172 1.00 25.00 H new ATOM 0 HD12 ILE A 6 0.228 -5.983 9.780 1.00 25.00 H new ATOM 0 HD13 ILE A 6 1.136 -5.084 8.540 1.00 25.00 H new ATOM 113 N LYS A 7 4.466 -5.737 13.367 1.00 25.00 N ATOM 114 CA LYS A 7 5.253 -5.059 14.368 1.00 25.00 C ATOM 115 C LYS A 7 6.521 -5.828 14.713 1.00 25.00 C ATOM 116 O LYS A 7 7.572 -5.259 14.998 1.00 25.00 O ATOM 117 CB LYS A 7 4.373 -4.917 15.608 1.00 25.00 C ATOM 118 CG LYS A 7 4.830 -3.859 16.495 1.00 25.00 C ATOM 119 CD LYS A 7 4.033 -3.822 17.787 1.00 25.00 C ATOM 120 CE LYS A 7 4.658 -2.854 18.776 1.00 25.00 C ATOM 121 NZ LYS A 7 3.884 -2.799 20.058 1.00 25.00 N ATOM 0 H LYS A 7 3.523 -5.977 13.673 1.00 25.00 H new ATOM 0 HA LYS A 7 5.571 -4.088 13.989 1.00 25.00 H new ATOM 0 HB2 LYS A 7 3.348 -4.712 15.301 1.00 25.00 H new ATOM 0 HB3 LYS A 7 4.360 -5.862 16.151 1.00 25.00 H new ATOM 0 HG2 LYS A 7 5.886 -4.007 16.723 1.00 25.00 H new ATOM 0 HG3 LYS A 7 4.745 -2.898 15.988 1.00 25.00 H new ATOM 0 HD2 LYS A 7 3.006 -3.523 17.578 1.00 25.00 H new ATOM 0 HD3 LYS A 7 3.992 -4.820 18.224 1.00 25.00 H new ATOM 0 HE2 LYS A 7 5.685 -3.156 18.983 1.00 25.00 H new ATOM 0 HE3 LYS A 7 4.702 -1.859 18.334 1.00 25.00 H new ATOM 0 HZ1 LYS A 7 4.339 -2.128 20.710 1.00 25.00 H new ATOM 0 HZ2 LYS A 7 2.911 -2.487 19.863 1.00 25.00 H new ATOM 0 HZ3 LYS A 7 3.864 -3.744 20.492 1.00 25.00 H new ATOM 135 N THR A 8 6.400 -7.137 14.661 1.00 25.00 N ATOM 136 CA THR A 8 7.506 -8.028 14.975 1.00 25.00 C ATOM 137 C THR A 8 8.533 -8.052 13.858 1.00 25.00 C ATOM 138 O THR A 8 9.743 -8.084 14.093 1.00 25.00 O ATOM 139 CB THR A 8 6.993 -9.455 15.301 1.00 25.00 C ATOM 140 OG1 THR A 8 5.958 -9.371 16.288 1.00 25.00 O ATOM 141 CG2 THR A 8 8.093 -10.328 15.870 1.00 25.00 C ATOM 0 H THR A 8 5.538 -7.616 14.401 1.00 25.00 H new ATOM 0 HA THR A 8 8.003 -7.640 15.864 1.00 25.00 H new ATOM 0 HB THR A 8 6.629 -9.893 14.371 1.00 25.00 H new ATOM 0 HG1 THR A 8 5.157 -8.972 15.889 1.00 25.00 H new ATOM 0 HG21 THR A 8 7.695 -11.320 16.086 1.00 25.00 H new ATOM 0 HG22 THR A 8 8.903 -10.412 15.145 1.00 25.00 H new ATOM 0 HG23 THR A 8 8.473 -9.882 16.789 1.00 25.00 H new ATOM 149 N LEU A 9 8.039 -7.966 12.641 1.00 25.00 N ATOM 150 CA LEU A 9 8.887 -7.915 11.460 1.00 25.00 C ATOM 151 C LEU A 9 9.685 -6.618 11.458 1.00 25.00 C ATOM 152 O LEU A 9 10.875 -6.598 11.140 1.00 25.00 O ATOM 153 CB LEU A 9 8.057 -7.999 10.169 1.00 25.00 C ATOM 154 CG LEU A 9 8.886 -8.095 8.871 1.00 25.00 C ATOM 155 CD1 LEU A 9 9.627 -9.422 8.774 1.00 25.00 C ATOM 156 CD2 LEU A 9 7.994 -7.943 7.658 1.00 25.00 C ATOM 0 H LEU A 9 7.040 -7.929 12.438 1.00 25.00 H new ATOM 0 HA LEU A 9 9.560 -8.772 11.493 1.00 25.00 H new ATOM 0 HB2 LEU A 9 7.403 -8.869 10.231 1.00 25.00 H new ATOM 0 HB3 LEU A 9 7.415 -7.120 10.109 1.00 25.00 H new ATOM 0 HG LEU A 9 9.616 -7.286 8.898 1.00 25.00 H new ATOM 0 HD11 LEU A 9 10.199 -9.452 7.847 1.00 25.00 H new ATOM 0 HD12 LEU A 9 10.304 -9.523 9.622 1.00 25.00 H new ATOM 0 HD13 LEU A 9 8.908 -10.242 8.784 1.00 25.00 H new ATOM 0 HD21 LEU A 9 8.596 -8.013 6.752 1.00 25.00 H new ATOM 0 HD22 LEU A 9 7.243 -8.733 7.657 1.00 25.00 H new ATOM 0 HD23 LEU A 9 7.499 -6.972 7.690 1.00 25.00 H new ATOM 168 N LEU A 10 9.019 -5.534 11.830 1.00 25.00 N ATOM 169 CA LEU A 10 9.605 -4.233 11.866 1.00 25.00 C ATOM 170 C LEU A 10 10.340 -3.965 13.178 1.00 25.00 C ATOM 171 O LEU A 10 10.619 -2.828 13.550 1.00 25.00 O ATOM 172 CB LEU A 10 8.534 -3.161 11.617 1.00 25.00 C ATOM 173 CG LEU A 10 7.845 -3.215 10.241 1.00 25.00 C ATOM 174 CD1 LEU A 10 6.716 -2.197 10.198 1.00 25.00 C ATOM 175 CD2 LEU A 10 8.837 -2.937 9.099 1.00 25.00 C ATOM 0 H LEU A 10 8.040 -5.551 12.117 1.00 25.00 H new ATOM 0 HA LEU A 10 10.348 -4.188 11.070 1.00 25.00 H new ATOM 0 HB2 LEU A 10 7.770 -3.250 12.389 1.00 25.00 H new ATOM 0 HB3 LEU A 10 8.994 -2.180 11.735 1.00 25.00 H new ATOM 0 HG LEU A 10 7.447 -4.220 10.102 1.00 25.00 H new ATOM 0 HD11 LEU A 10 6.228 -2.235 9.224 1.00 25.00 H new ATOM 0 HD12 LEU A 10 5.989 -2.427 10.977 1.00 25.00 H new ATOM 0 HD13 LEU A 10 7.120 -1.198 10.362 1.00 25.00 H new ATOM 0 HD21 LEU A 10 8.314 -2.984 8.144 1.00 25.00 H new ATOM 0 HD22 LEU A 10 9.271 -1.945 9.227 1.00 25.00 H new ATOM 0 HD23 LEU A 10 9.630 -3.685 9.116 1.00 25.00 H new