USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 97 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 1 MET N :NH3+ 163:sc= -0.886 (180deg=-0.425) USER MOD Set 1.2: A 7 GLN : amide:sc= -1.64! K(o=-2.5!,f=-1.3) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -71:sc= 0.437 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 10.350 0.994 -6.784 1.00 0.00 N ATOM 8 CA MET A 1 9.287 1.981 -6.622 1.00 0.00 C ATOM 9 C MET A 1 9.047 2.284 -5.147 1.00 0.00 C ATOM 10 O MET A 1 8.003 2.820 -4.775 1.00 0.00 O ATOM 11 CB MET A 1 7.995 1.479 -7.270 1.00 0.00 C ATOM 12 CG MET A 1 8.123 1.216 -8.761 1.00 0.00 C ATOM 13 SD MET A 1 8.579 2.693 -9.691 1.00 0.00 S ATOM 14 CE MET A 1 8.632 2.039 -11.358 1.00 0.00 C ATOM 0 H1 MET A 1 10.306 0.591 -7.742 1.00 0.00 H new ATOM 0 H2 MET A 1 11.273 1.452 -6.643 1.00 0.00 H new ATOM 0 H3 MET A 1 10.229 0.235 -6.083 1.00 0.00 H new ATOM 0 HA MET A 1 9.599 2.901 -7.116 1.00 0.00 H new ATOM 0 HB2 MET A 1 7.683 0.560 -6.773 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.207 2.214 -7.106 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.872 0.442 -8.926 1.00 0.00 H new ATOM 0 HG3 MET A 1 7.177 0.830 -9.140 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.901 2.835 -12.053 1.00 0.00 H new ATOM 0 HE2 MET A 1 9.374 1.243 -11.413 1.00 0.00 H new ATOM 0 HE3 MET A 1 7.653 1.641 -11.624 1.00 0.00 H new ATOM 24 N ASP A 2 10.025 1.944 -4.314 1.00 0.00 N ATOM 25 CA ASP A 2 9.924 2.178 -2.877 1.00 0.00 C ATOM 26 C ASP A 2 11.297 2.434 -2.278 1.00 0.00 C ATOM 27 O ASP A 2 11.771 3.570 -2.239 1.00 0.00 O ATOM 28 CB ASP A 2 9.258 0.985 -2.186 1.00 0.00 C ATOM 29 CG ASP A 2 7.826 0.776 -2.639 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.616 0.031 -3.619 1.00 0.00 O ATOM 31 OD2 ASP A 2 6.916 1.359 -2.014 1.00 0.00 O ATOM 0 H ASP A 2 10.897 1.505 -4.609 1.00 0.00 H new ATOM 0 HA ASP A 2 9.307 3.062 -2.717 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.835 0.083 -2.389 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.276 1.138 -1.107 1.00 0.00 H new ATOM 36 N TRP A 3 11.921 1.369 -1.812 1.00 0.00 N ATOM 37 CA TRP A 3 13.253 1.447 -1.224 1.00 0.00 C ATOM 38 C TRP A 3 14.217 2.116 -2.190 1.00 0.00 C ATOM 39 O TRP A 3 13.912 2.282 -3.372 1.00 0.00 O ATOM 40 CB TRP A 3 13.763 0.042 -0.892 1.00 0.00 C ATOM 41 CG TRP A 3 15.186 0.001 -0.402 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.258 -0.596 -1.001 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.680 0.594 0.789 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.388 -0.411 -0.238 1.00 0.00 N ATOM 45 CE2 TRP A 3 17.055 0.322 0.869 1.00 0.00 C ATOM 46 CE3 TRP A 3 15.078 1.327 1.791 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.839 0.767 1.930 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.846 1.774 2.849 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.218 1.492 2.911 1.00 0.00 C ATOM 0 H TRP A 3 11.526 0.429 -1.828 1.00 0.00 H new ATOM 0 HA TRP A 3 13.193 2.038 -0.310 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.116 -0.397 -0.132 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.679 -0.582 -1.781 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.224 -1.134 -1.937 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.320 -0.762 -0.460 1.00 0.00 H new ATOM 0 HE3 TRP A 3 14.022 1.548 1.749 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.896 0.549 1.977 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.384 2.348 3.638 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.796 1.854 3.749 1.00 0.00 H new ATOM 60 N GLY A 4 15.378 2.505 -1.681 1.00 0.00 N ATOM 61 CA GLY A 4 16.381 3.118 -2.517 1.00 0.00 C ATOM 62 C GLY A 4 16.642 2.290 -3.765 1.00 0.00 C ATOM 63 O GLY A 4 17.177 2.787 -4.757 1.00 0.00 O ATOM 0 H GLY A 4 15.640 2.405 -0.700 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.057 4.119 -2.803 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.307 3.232 -1.953 1.00 0.00 H new ATOM 67 N THR A 5 16.246 1.018 -3.698 1.00 0.00 N ATOM 68 CA THR A 5 16.398 0.072 -4.801 1.00 0.00 C ATOM 69 C THR A 5 15.957 -1.324 -4.355 1.00 0.00 C ATOM 70 O THR A 5 16.781 -2.215 -4.144 1.00 0.00 O ATOM 71 CB THR A 5 17.851 0.015 -5.319 1.00 0.00 C ATOM 72 OG1 THR A 5 18.003 -1.077 -6.235 1.00 0.00 O ATOM 73 CG2 THR A 5 18.836 -0.138 -4.169 1.00 0.00 C ATOM 0 H THR A 5 15.808 0.614 -2.870 1.00 0.00 H new ATOM 0 HA THR A 5 15.766 0.419 -5.619 1.00 0.00 H new ATOM 0 HB THR A 5 18.065 0.952 -5.833 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.966 -1.924 -5.743 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.852 -0.175 -4.563 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.740 0.711 -3.492 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.623 -1.059 -3.627 1.00 0.00 H new ATOM 81 N LEU A 6 14.647 -1.497 -4.208 1.00 0.00 N ATOM 82 CA LEU A 6 14.075 -2.764 -3.759 1.00 0.00 C ATOM 83 C LEU A 6 12.638 -2.894 -4.239 1.00 0.00 C ATOM 84 O LEU A 6 12.184 -2.118 -5.079 1.00 0.00 O ATOM 85 CB LEU A 6 14.093 -2.797 -2.233 1.00 0.00 C ATOM 86 CG LEU A 6 14.053 -4.165 -1.564 1.00 0.00 C ATOM 87 CD1 LEU A 6 15.305 -4.369 -0.728 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.813 -4.276 -0.693 1.00 0.00 C ATOM 0 H LEU A 6 13.956 -0.770 -4.395 1.00 0.00 H new ATOM 0 HA LEU A 6 14.662 -3.587 -4.167 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.992 -2.282 -1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.241 -2.220 -1.873 1.00 0.00 H new ATOM 0 HG LEU A 6 14.015 -4.939 -2.331 1.00 0.00 H new ATOM 0 HD11 LEU A 6 15.269 -5.349 -0.253 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.184 -4.308 -1.369 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.361 -3.596 0.038 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.789 -5.256 -0.217 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.836 -3.501 0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.923 -4.150 -1.309 1.00 0.00 H new ATOM 100 N GLN A 7 11.927 -3.877 -3.702 1.00 0.00 N ATOM 101 CA GLN A 7 10.534 -4.077 -4.057 1.00 0.00 C ATOM 102 C GLN A 7 9.733 -4.607 -2.877 1.00 0.00 C ATOM 103 O GLN A 7 8.671 -4.073 -2.559 1.00 0.00 O ATOM 104 CB GLN A 7 10.405 -5.004 -5.263 1.00 0.00 C ATOM 105 CG GLN A 7 10.486 -4.263 -6.585 1.00 0.00 C ATOM 106 CD GLN A 7 9.323 -3.309 -6.780 1.00 0.00 C ATOM 107 OE1 GLN A 7 8.332 -3.645 -7.430 1.00 0.00 O ATOM 108 NE2 GLN A 7 9.427 -2.117 -6.199 1.00 0.00 N ATOM 0 H GLN A 7 12.293 -4.544 -3.022 1.00 0.00 H new ATOM 0 HA GLN A 7 10.120 -3.106 -4.330 1.00 0.00 H new ATOM 0 HB2 GLN A 7 11.194 -5.756 -5.224 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.455 -5.536 -5.207 1.00 0.00 H new ATOM 0 HG2 GLN A 7 11.422 -3.706 -6.631 1.00 0.00 H new ATOM 0 HG3 GLN A 7 10.504 -4.983 -7.403 1.00 0.00 H new ATOM 0 HE21 GLN A 7 10.266 -1.879 -5.669 1.00 0.00 H new ATOM 0 HE22 GLN A 7 8.668 -1.441 -6.283 1.00 0.00 H new ATOM 117 N THR A 8 10.230 -5.657 -2.230 1.00 0.00 N ATOM 118 CA THR A 8 9.537 -6.210 -1.074 1.00 0.00 C ATOM 119 C THR A 8 9.574 -5.209 0.063 1.00 0.00 C ATOM 120 O THR A 8 10.456 -5.238 0.921 1.00 0.00 O ATOM 121 CB THR A 8 10.131 -7.559 -0.620 1.00 0.00 C ATOM 122 OG1 THR A 8 9.606 -7.919 0.664 1.00 0.00 O ATOM 123 CG2 THR A 8 11.650 -7.496 -0.554 1.00 0.00 C ATOM 0 H THR A 8 11.095 -6.135 -2.482 1.00 0.00 H new ATOM 0 HA THR A 8 8.505 -6.403 -1.367 1.00 0.00 H new ATOM 0 HB THR A 8 9.850 -8.315 -1.353 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.987 -8.777 0.944 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.040 -8.461 -0.231 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.047 -7.255 -1.540 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.952 -6.726 0.157 1.00 0.00 H new ATOM 131 N ILE A 9 8.593 -4.322 0.049 1.00 0.00 N ATOM 132 CA ILE A 9 8.501 -3.262 1.028 1.00 0.00 C ATOM 133 C ILE A 9 7.055 -2.838 1.251 1.00 0.00 C ATOM 134 O ILE A 9 6.651 -2.514 2.368 1.00 0.00 O ATOM 135 CB ILE A 9 9.340 -2.073 0.526 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.748 -2.122 1.126 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.665 -0.738 0.812 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.786 -1.913 2.626 1.00 0.00 C ATOM 0 H ILE A 9 7.842 -4.320 -0.641 1.00 0.00 H new ATOM 0 HA ILE A 9 8.882 -3.617 1.986 1.00 0.00 H new ATOM 0 HB ILE A 9 9.422 -2.159 -0.557 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.198 -3.087 0.892 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.363 -1.359 0.648 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.291 0.073 0.441 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.696 -0.706 0.313 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.523 -0.625 1.887 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.818 -1.962 2.974 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.367 -0.936 2.868 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.200 -2.690 3.117 1.00 0.00 H new ATOM 150 N LEU A 10 6.286 -2.848 0.175 1.00 0.00 N ATOM 151 CA LEU A 10 4.881 -2.466 0.227 1.00 0.00 C ATOM 152 C LEU A 10 4.032 -3.377 -0.640 1.00 0.00 C ATOM 153 O LEU A 10 4.544 -4.107 -1.490 1.00 0.00 O ATOM 154 CB LEU A 10 4.704 -1.024 -0.250 1.00 0.00 C ATOM 155 CG LEU A 10 3.994 -0.082 0.729 1.00 0.00 C ATOM 156 CD1 LEU A 10 2.516 -0.425 0.827 1.00 0.00 C ATOM 157 CD2 LEU A 10 4.644 -0.140 2.100 1.00 0.00 C ATOM 0 H LEU A 10 6.612 -3.118 -0.753 1.00 0.00 H new ATOM 0 HA LEU A 10 4.555 -2.557 1.263 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.688 -0.611 -0.474 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.144 -1.036 -1.185 1.00 0.00 H new ATOM 0 HG LEU A 10 4.088 0.935 0.348 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.030 0.255 1.527 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.054 -0.326 -0.155 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.403 -1.450 1.180 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.124 0.536 2.778 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.586 -1.157 2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.689 0.159 2.020 1.00 0.00 H new ATOM 169 N GLY A 11 2.728 -3.327 -0.415 1.00 0.00 N ATOM 170 CA GLY A 11 1.812 -4.127 -1.190 1.00 0.00 C ATOM 171 C GLY A 11 0.397 -3.593 -1.111 1.00 0.00 C ATOM 172 O GLY A 11 -0.564 -4.299 -1.416 1.00 0.00 O ATOM 0 H GLY A 11 2.289 -2.742 0.296 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.136 -4.146 -2.231 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.833 -5.156 -0.830 1.00 0.00 H new ATOM 176 N ARG A 12 0.281 -2.334 -0.698 1.00 0.00 N ATOM 177 CA ARG A 12 -1.012 -1.675 -0.564 1.00 0.00 C ATOM 178 C ARG A 12 -1.946 -2.473 0.341 1.00 0.00 C ATOM 179 O ARG A 12 -3.167 -2.328 0.275 1.00 0.00 O ATOM 180 CB ARG A 12 -1.657 -1.480 -1.939 1.00 0.00 C ATOM 181 CG ARG A 12 -0.772 -0.738 -2.930 1.00 0.00 C ATOM 182 CD ARG A 12 -0.473 0.679 -2.466 1.00 0.00 C ATOM 183 NE ARG A 12 0.379 1.396 -3.410 1.00 0.00 N ATOM 184 CZ ARG A 12 0.991 2.543 -3.129 1.00 0.00 C ATOM 185 NH1 ARG A 12 0.845 3.101 -1.935 1.00 0.00 N ATOM 186 NH2 ARG A 12 1.749 3.133 -4.043 1.00 0.00 N ATOM 0 H ARG A 12 1.076 -1.746 -0.448 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.844 -0.700 -0.107 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.912 -2.456 -2.353 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.591 -0.931 -1.818 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.163 -1.283 -3.062 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -1.262 -0.706 -3.903 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.409 1.223 -2.337 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.014 0.646 -1.491 1.00 0.00 H new ATOM 0 HE ARG A 12 0.513 0.994 -4.338 1.00 0.00 H new ATOM 0 HH11 ARG A 12 0.262 2.651 -1.229 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.315 3.981 -1.722 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.863 2.707 -4.963 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.218 4.013 -3.826 1.00 0.00 H new