USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 110 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 Set 1.1: A 16 LYS NZ :NH3+ -158:sc= 0.522 (180deg=0) USER MOD Set 1.2: A 19 GLN : amide:sc= 0.485 K(o=1,f=-2.3) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 14 N ARG A 12 -2.536 -7.093 1.316 1.00 0.00 N ATOM 15 CA ARG A 12 -1.421 -7.561 2.184 1.00 0.00 C ATOM 16 C ARG A 12 -0.182 -6.618 2.284 1.00 0.00 C ATOM 17 O ARG A 12 -0.303 -5.424 2.566 1.00 0.00 O ATOM 18 CB ARG A 12 -1.214 -9.127 2.117 1.00 0.00 C ATOM 19 CG ARG A 12 -1.062 -9.832 0.743 1.00 0.00 C ATOM 20 CD ARG A 12 0.265 -9.577 0.005 1.00 0.00 C ATOM 21 NE ARG A 12 0.326 -10.310 -1.283 1.00 0.00 N ATOM 22 CZ ARG A 12 1.401 -10.321 -2.099 1.00 0.00 C ATOM 23 NH1 ARG A 12 2.548 -9.701 -1.828 1.00 0.00 N ATOM 24 NH2 ARG A 12 1.311 -10.989 -3.234 1.00 0.00 N ATOM 0 HA ARG A 12 -1.745 -7.429 3.216 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.325 -9.362 2.702 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.061 -9.588 2.626 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.173 -10.906 0.892 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.882 -9.513 0.099 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.380 -8.509 -0.178 1.00 0.00 H new ATOM 0 HD3 ARG A 12 1.098 -9.883 0.638 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.497 -10.840 -1.570 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.652 -9.178 -0.959 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.323 -9.750 -2.490 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.447 -11.477 -3.472 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.105 -11.017 -3.873 1.00 0.00 H new ATOM 38 N ALA A 13 0.997 -7.211 2.124 1.00 0.00 N ATOM 39 CA ALA A 13 2.317 -6.610 2.380 1.00 0.00 C ATOM 40 C ALA A 13 2.844 -5.428 1.513 1.00 0.00 C ATOM 41 O ALA A 13 3.010 -4.304 2.007 1.00 0.00 O ATOM 42 CB ALA A 13 3.167 -7.883 2.124 1.00 0.00 C ATOM 0 H ALA A 13 1.070 -8.174 1.795 1.00 0.00 H new ATOM 0 HA ALA A 13 2.328 -6.104 3.345 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.222 -7.650 2.266 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.871 -8.665 2.823 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.006 -8.229 1.103 1.00 0.00 H new ATOM 48 N LEU A 14 3.036 -5.681 0.209 1.00 0.00 N ATOM 49 CA LEU A 14 3.316 -4.637 -0.798 1.00 0.00 C ATOM 50 C LEU A 14 2.086 -3.765 -1.150 1.00 0.00 C ATOM 51 O LEU A 14 2.260 -2.612 -1.530 1.00 0.00 O ATOM 52 CB LEU A 14 4.164 -5.182 -1.972 1.00 0.00 C ATOM 53 CG LEU A 14 3.525 -5.195 -3.389 1.00 0.00 C ATOM 54 CD1 LEU A 14 4.563 -4.839 -4.454 1.00 0.00 C ATOM 55 CD2 LEU A 14 2.776 -6.517 -3.594 1.00 0.00 C ATOM 0 H LEU A 14 3.002 -6.622 -0.183 1.00 0.00 H new ATOM 0 HA LEU A 14 3.970 -3.894 -0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.080 -4.593 -2.024 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.455 -6.204 -1.728 1.00 0.00 H new ATOM 0 HG LEU A 14 2.770 -4.415 -3.491 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.095 -4.854 -5.438 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.960 -3.843 -4.256 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.375 -5.566 -4.428 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.326 -6.530 -4.587 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.474 -7.349 -3.501 1.00 0.00 H new ATOM 0 HD23 LEU A 14 1.994 -6.613 -2.840 1.00 0.00 H new ATOM 67 N ILE A 15 0.863 -4.323 -1.073 1.00 0.00 N ATOM 68 CA ILE A 15 -0.390 -3.539 -0.975 1.00 0.00 C ATOM 69 C ILE A 15 -0.296 -2.412 0.124 1.00 0.00 C ATOM 70 O ILE A 15 -0.655 -1.283 -0.171 1.00 0.00 O ATOM 71 CB ILE A 15 -1.604 -4.514 -0.808 1.00 0.00 C ATOM 72 CG1 ILE A 15 -1.782 -5.499 -2.021 1.00 0.00 C ATOM 73 CG2 ILE A 15 -2.926 -3.714 -0.596 1.00 0.00 C ATOM 74 CD1 ILE A 15 -1.058 -6.851 -1.886 1.00 0.00 C ATOM 0 H ILE A 15 0.712 -5.332 -1.077 1.00 0.00 H new ATOM 0 HA ILE A 15 -0.554 -2.989 -1.902 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.384 -5.118 0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -2.846 -5.688 -2.160 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.426 -5.004 -2.924 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.758 -4.409 -0.482 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -2.840 -3.101 0.301 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.105 -3.072 -1.459 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.245 -7.454 -2.774 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.014 -6.681 -1.782 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.429 -7.376 -1.006 1.00 0.00 H new ATOM 86 N LYS A 16 0.228 -2.675 1.328 1.00 0.00 N ATOM 87 CA LYS A 16 0.569 -1.613 2.316 1.00 0.00 C ATOM 88 C LYS A 16 1.813 -0.728 1.975 1.00 0.00 C ATOM 89 O LYS A 16 1.791 0.443 2.348 1.00 0.00 O ATOM 90 CB LYS A 16 0.482 -2.213 3.739 1.00 0.00 C ATOM 91 CG LYS A 16 -0.950 -2.304 4.351 1.00 0.00 C ATOM 92 CD LYS A 16 -2.180 -2.500 3.409 1.00 0.00 C ATOM 93 CE LYS A 16 -3.460 -2.781 4.223 1.00 0.00 C ATOM 94 NZ LYS A 16 -4.629 -3.018 3.362 1.00 0.00 N ATOM 0 H LYS A 16 0.431 -3.620 1.655 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.182 -0.825 2.259 1.00 0.00 H new ATOM 0 HB2 LYS A 16 0.912 -3.214 3.717 1.00 0.00 H new ATOM 0 HB3 LYS A 16 1.104 -1.614 4.404 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.949 -3.130 5.062 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.119 -1.391 4.923 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.321 -1.608 2.799 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.991 -3.327 2.725 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.299 -3.650 4.860 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.662 -1.936 4.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.500 -2.833 3.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -4.589 -2.383 2.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.626 -4.006 3.037 1.00 0.00 H new ATOM 108 N ARG A 17 2.865 -1.214 1.275 1.00 0.00 N ATOM 109 CA ARG A 17 3.863 -0.313 0.583 1.00 0.00 C ATOM 110 C ARG A 17 3.249 0.710 -0.456 1.00 0.00 C ATOM 111 O ARG A 17 3.397 1.932 -0.307 1.00 0.00 O ATOM 112 CB ARG A 17 4.982 -1.162 -0.104 1.00 0.00 C ATOM 113 CG ARG A 17 5.909 -1.992 0.810 1.00 0.00 C ATOM 114 CD ARG A 17 6.779 -1.172 1.779 1.00 0.00 C ATOM 115 NE ARG A 17 7.848 -0.373 1.111 1.00 0.00 N ATOM 116 CZ ARG A 17 7.828 0.968 0.940 1.00 0.00 C ATOM 117 NH1 ARG A 17 6.846 1.762 1.359 1.00 0.00 N ATOM 118 NH2 ARG A 17 8.847 1.526 0.315 1.00 0.00 N ATOM 0 H ARG A 17 3.058 -2.210 1.165 1.00 0.00 H new ATOM 0 HA ARG A 17 4.279 0.302 1.381 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.503 -1.844 -0.806 1.00 0.00 H new ATOM 0 HB3 ARG A 17 5.605 -0.486 -0.690 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.297 -2.682 1.391 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.563 -2.598 0.183 1.00 0.00 H new ATOM 0 HD2 ARG A 17 6.137 -0.498 2.345 1.00 0.00 H new ATOM 0 HD3 ARG A 17 7.242 -1.849 2.497 1.00 0.00 H new ATOM 0 HE ARG A 17 8.659 -0.879 0.755 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.041 1.365 1.844 1.00 0.00 H new ATOM 0 HH12 ARG A 17 6.898 2.767 1.195 1.00 0.00 H new ATOM 0 HH21 ARG A 17 9.617 0.948 -0.022 1.00 0.00 H new ATOM 0 HH22 ARG A 17 8.865 2.535 0.169 1.00 0.00 H new ATOM 132 N ILE A 18 2.502 0.206 -1.466 1.00 0.00 N ATOM 133 CA ILE A 18 1.701 1.050 -2.408 1.00 0.00 C ATOM 134 C ILE A 18 0.667 1.961 -1.678 1.00 0.00 C ATOM 135 O ILE A 18 0.654 3.142 -1.994 1.00 0.00 O ATOM 136 CB ILE A 18 1.110 0.282 -3.654 1.00 0.00 C ATOM 137 CG1 ILE A 18 0.063 -0.812 -3.320 1.00 0.00 C ATOM 138 CG2 ILE A 18 2.235 -0.299 -4.549 1.00 0.00 C ATOM 139 CD1 ILE A 18 -1.420 -0.372 -3.206 1.00 0.00 C ATOM 0 H ILE A 18 2.432 -0.793 -1.658 1.00 0.00 H new ATOM 0 HA ILE A 18 2.430 1.726 -2.855 1.00 0.00 H new ATOM 0 HB ILE A 18 0.563 1.047 -4.205 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.127 -1.584 -4.087 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.350 -1.275 -2.376 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.792 -0.821 -5.397 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.867 0.512 -4.912 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.838 -0.997 -3.968 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -2.039 -1.237 -2.969 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -1.519 0.372 -2.416 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -1.746 0.059 -4.153 1.00 0.00 H new ATOM 151 N GLN A 19 -0.130 1.483 -0.693 1.00 0.00 N ATOM 152 CA GLN A 19 -1.094 2.342 0.067 1.00 0.00 C ATOM 153 C GLN A 19 -0.438 3.371 1.038 1.00 0.00 C ATOM 154 O GLN A 19 -0.914 4.499 1.155 1.00 0.00 O ATOM 155 CB GLN A 19 -2.197 1.545 0.817 1.00 0.00 C ATOM 156 CG GLN A 19 -3.124 0.727 -0.100 1.00 0.00 C ATOM 157 CD GLN A 19 -4.322 0.069 0.589 1.00 0.00 C ATOM 158 OE1 GLN A 19 -4.237 -1.048 1.092 1.00 0.00 O ATOM 159 NE2 GLN A 19 -5.468 0.729 0.607 1.00 0.00 N ATOM 0 H GLN A 19 -0.131 0.506 -0.399 1.00 0.00 H new ATOM 0 HA GLN A 19 -1.567 2.912 -0.732 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -1.721 0.870 1.528 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -2.802 2.242 1.396 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -3.495 1.382 -0.889 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -2.533 -0.051 -0.583 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -5.529 1.656 0.187 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -6.291 0.311 1.041 1.00 0.00 H new ATOM 168 N ALA A 20 0.702 3.029 1.653 1.00 0.00 N ATOM 169 CA ALA A 20 1.639 4.043 2.241 1.00 0.00 C ATOM 170 C ALA A 20 1.977 5.252 1.294 1.00 0.00 C ATOM 171 O ALA A 20 1.912 6.399 1.746 1.00 0.00 O ATOM 172 CB ALA A 20 2.925 3.339 2.729 1.00 0.00 C ATOM 0 H ALA A 20 1.013 2.064 1.765 1.00 0.00 H new ATOM 0 HA ALA A 20 1.114 4.493 3.083 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.604 4.077 3.156 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.669 2.600 3.488 1.00 0.00 H new ATOM 0 HB3 ALA A 20 3.410 2.843 1.888 1.00 0.00 H new ATOM 178 N MET A 21 2.237 5.004 -0.011 1.00 0.00 N ATOM 179 CA MET A 21 2.202 6.076 -1.060 1.00 0.00 C ATOM 180 C MET A 21 0.778 6.642 -1.499 1.00 0.00 C ATOM 181 O MET A 21 0.631 7.856 -1.657 1.00 0.00 O ATOM 182 CB MET A 21 2.975 5.598 -2.329 1.00 0.00 C ATOM 183 CG MET A 21 4.420 5.100 -2.134 1.00 0.00 C ATOM 184 SD MET A 21 5.464 6.427 -1.495 1.00 0.00 S ATOM 185 CE MET A 21 6.983 5.513 -1.161 1.00 0.00 C ATOM 0 H MET A 21 2.473 4.079 -0.371 1.00 0.00 H new ATOM 0 HA MET A 21 2.678 6.922 -0.565 1.00 0.00 H new ATOM 0 HB2 MET A 21 2.401 4.794 -2.790 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.996 6.423 -3.041 1.00 0.00 H new ATOM 0 HG2 MET A 21 4.430 4.256 -1.444 1.00 0.00 H new ATOM 0 HG3 MET A 21 4.818 4.740 -3.083 1.00 0.00 H new ATOM 0 HE1 MET A 21 7.735 6.192 -0.759 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.781 4.724 -0.436 1.00 0.00 H new ATOM 0 HE3 MET A 21 7.352 5.070 -2.086 1.00 0.00 H new ATOM 195 N ILE A 22 -0.210 5.761 -1.774 1.00 0.00 N ATOM 196 CA ILE A 22 -1.535 6.095 -2.409 1.00 0.00 C ATOM 197 C ILE A 22 -2.647 6.793 -1.524 1.00 0.00 C ATOM 198 O ILE A 22 -2.881 7.985 -1.760 1.00 0.00 O ATOM 199 CB ILE A 22 -1.810 4.882 -3.411 1.00 0.00 C ATOM 200 CG1 ILE A 22 -0.846 4.926 -4.660 1.00 0.00 C ATOM 201 CG2 ILE A 22 -3.236 4.611 -3.956 1.00 0.00 C ATOM 202 CD1 ILE A 22 -0.277 3.568 -5.080 1.00 0.00 C ATOM 0 H ILE A 22 -0.120 4.768 -1.560 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.543 7.007 -3.005 1.00 0.00 H new ATOM 0 HB ILE A 22 -1.626 4.060 -2.719 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -1.387 5.354 -5.504 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.017 5.598 -4.438 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -3.214 3.746 -4.619 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -3.912 4.413 -3.124 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -3.586 5.483 -4.509 1.00 0.00 H new ATOM 0 HD11 ILE A 22 0.373 3.698 -5.945 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.296 3.143 -4.256 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -1.095 2.895 -5.338 1.00 0.00 H new