USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 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 Single : A 1 MET CE :methyl 159:sc= -0.11 (180deg=-0.696) USER MOD Single : A 1 MET N :NH3+ 137:sc= 0.0309 (180deg=-0.182) USER MOD Single : A 5 THR OG1 : rot -32:sc= 0.156 USER MOD Single : A 7 GLN : amide:sc= -1.89 K(o=-1.9,f=-2.9!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0755 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 9.007 1.770 -8.053 1.00 0.00 N ATOM 8 CA MET A 1 10.075 1.217 -7.228 1.00 0.00 C ATOM 9 C MET A 1 9.787 1.438 -5.746 1.00 0.00 C ATOM 10 O MET A 1 8.761 2.010 -5.381 1.00 0.00 O ATOM 11 CB MET A 1 11.417 1.853 -7.599 1.00 0.00 C ATOM 12 CG MET A 1 11.440 3.366 -7.441 1.00 0.00 C ATOM 13 SD MET A 1 13.036 4.086 -7.873 1.00 0.00 S ATOM 14 CE MET A 1 13.164 3.622 -9.598 1.00 0.00 C ATOM 0 H1 MET A 1 9.420 2.272 -8.865 1.00 0.00 H new ATOM 0 H2 MET A 1 8.399 0.999 -8.396 1.00 0.00 H new ATOM 0 H3 MET A 1 8.440 2.433 -7.488 1.00 0.00 H new ATOM 0 HA MET A 1 10.126 0.144 -7.414 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.199 1.419 -6.976 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.656 1.601 -8.632 1.00 0.00 H new ATOM 0 HG2 MET A 1 10.666 3.805 -8.070 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.197 3.623 -6.410 1.00 0.00 H new ATOM 0 HE1 MET A 1 13.874 4.279 -10.100 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.509 2.591 -9.673 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.187 3.713 -10.073 1.00 0.00 H new ATOM 24 N ASP A 2 10.701 0.979 -4.896 1.00 0.00 N ATOM 25 CA ASP A 2 10.547 1.123 -3.453 1.00 0.00 C ATOM 26 C ASP A 2 11.908 1.261 -2.781 1.00 0.00 C ATOM 27 O ASP A 2 12.927 0.882 -3.358 1.00 0.00 O ATOM 28 CB ASP A 2 9.800 -0.079 -2.874 1.00 0.00 C ATOM 29 CG ASP A 2 8.399 -0.216 -3.436 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.463 0.365 -2.847 1.00 0.00 O ATOM 31 OD2 ASP A 2 8.236 -0.904 -4.466 1.00 0.00 O ATOM 0 H ASP A 2 11.557 0.504 -5.183 1.00 0.00 H new ATOM 0 HA ASP A 2 9.967 2.026 -3.260 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.363 -0.988 -3.084 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.745 0.019 -1.790 1.00 0.00 H new ATOM 36 N TRP A 3 11.916 1.801 -1.561 1.00 0.00 N ATOM 37 CA TRP A 3 13.155 1.998 -0.808 1.00 0.00 C ATOM 38 C TRP A 3 14.072 2.984 -1.514 1.00 0.00 C ATOM 39 O TRP A 3 14.177 4.153 -1.139 1.00 0.00 O ATOM 40 CB TRP A 3 13.903 0.669 -0.623 1.00 0.00 C ATOM 41 CG TRP A 3 15.357 0.845 -0.270 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.445 0.371 -0.945 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.867 1.570 0.840 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.601 0.747 -0.301 1.00 0.00 N ATOM 45 CE2 TRP A 3 17.269 1.489 0.799 1.00 0.00 C ATOM 46 CE3 TRP A 3 15.261 2.272 1.861 1.00 0.00 C ATOM 47 CZ2 TRP A 3 18.075 2.096 1.759 1.00 0.00 C ATOM 48 CZ3 TRP A 3 16.052 2.879 2.819 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.449 2.788 2.763 1.00 0.00 C ATOM 0 H TRP A 3 11.076 2.110 -1.073 1.00 0.00 H new ATOM 0 HA TRP A 3 12.878 2.397 0.168 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.414 0.091 0.161 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.828 0.087 -1.542 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.404 -0.214 -1.852 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.549 0.511 -0.595 1.00 0.00 H new ATOM 0 HE3 TRP A 3 14.185 2.346 1.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 19.152 2.024 1.714 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.586 3.431 3.622 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.043 3.272 3.524 1.00 0.00 H new ATOM 60 N GLY A 4 14.726 2.478 -2.540 1.00 0.00 N ATOM 61 CA GLY A 4 15.662 3.251 -3.312 1.00 0.00 C ATOM 62 C GLY A 4 16.302 2.367 -4.362 1.00 0.00 C ATOM 63 O GLY A 4 16.702 2.822 -5.433 1.00 0.00 O ATOM 0 H GLY A 4 14.619 1.515 -2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.153 4.089 -3.788 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.427 3.672 -2.660 1.00 0.00 H new ATOM 67 N THR A 5 16.382 1.083 -4.020 1.00 0.00 N ATOM 68 CA THR A 5 16.933 0.052 -4.889 1.00 0.00 C ATOM 69 C THR A 5 16.502 -1.322 -4.369 1.00 0.00 C ATOM 70 O THR A 5 17.105 -2.347 -4.691 1.00 0.00 O ATOM 71 CB THR A 5 18.473 0.118 -4.951 1.00 0.00 C ATOM 72 OG1 THR A 5 18.905 1.479 -5.062 1.00 0.00 O ATOM 73 CG2 THR A 5 19.005 -0.677 -6.135 1.00 0.00 C ATOM 0 H THR A 5 16.061 0.727 -3.119 1.00 0.00 H new ATOM 0 HA THR A 5 16.552 0.217 -5.897 1.00 0.00 H new ATOM 0 HB THR A 5 18.865 -0.317 -4.031 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.241 1.993 -5.567 1.00 0.00 H new ATOM 0 HG21 THR A 5 20.093 -0.614 -6.156 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.703 -1.720 -6.038 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.600 -0.267 -7.060 1.00 0.00 H new ATOM 81 N LEU A 6 15.437 -1.322 -3.565 1.00 0.00 N ATOM 82 CA LEU A 6 14.901 -2.542 -2.965 1.00 0.00 C ATOM 83 C LEU A 6 13.527 -2.858 -3.530 1.00 0.00 C ATOM 84 O LEU A 6 13.010 -2.128 -4.375 1.00 0.00 O ATOM 85 CB LEU A 6 14.776 -2.362 -1.452 1.00 0.00 C ATOM 86 CG LEU A 6 14.807 -3.639 -0.616 1.00 0.00 C ATOM 87 CD1 LEU A 6 16.012 -3.628 0.311 1.00 0.00 C ATOM 88 CD2 LEU A 6 13.523 -3.775 0.185 1.00 0.00 C ATOM 0 H LEU A 6 14.924 -0.477 -3.313 1.00 0.00 H new ATOM 0 HA LEU A 6 15.583 -3.361 -3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 6 15.585 -1.713 -1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.842 -1.840 -1.245 1.00 0.00 H new ATOM 0 HG LEU A 6 14.890 -4.495 -1.285 1.00 0.00 H new ATOM 0 HD11 LEU A 6 16.024 -4.543 0.903 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.925 -3.566 -0.280 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.951 -2.767 0.976 1.00 0.00 H new ATOM 0 HD21 LEU A 6 13.558 -4.690 0.777 1.00 0.00 H new ATOM 0 HD22 LEU A 6 13.416 -2.917 0.849 1.00 0.00 H new ATOM 0 HD23 LEU A 6 12.672 -3.816 -0.495 1.00 0.00 H new ATOM 100 N GLN A 7 12.936 -3.944 -3.047 1.00 0.00 N ATOM 101 CA GLN A 7 11.608 -4.343 -3.480 1.00 0.00 C ATOM 102 C GLN A 7 10.913 -5.174 -2.410 1.00 0.00 C ATOM 103 O GLN A 7 11.479 -5.444 -1.351 1.00 0.00 O ATOM 104 CB GLN A 7 11.665 -5.121 -4.797 1.00 0.00 C ATOM 105 CG GLN A 7 11.860 -4.243 -6.023 1.00 0.00 C ATOM 106 CD GLN A 7 10.852 -3.109 -6.103 1.00 0.00 C ATOM 107 OE1 GLN A 7 11.140 -2.049 -6.657 1.00 0.00 O ATOM 108 NE2 GLN A 7 9.664 -3.325 -5.547 1.00 0.00 N ATOM 0 H GLN A 7 13.358 -4.563 -2.355 1.00 0.00 H new ATOM 0 HA GLN A 7 11.030 -3.433 -3.644 1.00 0.00 H new ATOM 0 HB2 GLN A 7 12.480 -5.843 -4.746 1.00 0.00 H new ATOM 0 HB3 GLN A 7 10.742 -5.689 -4.912 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.867 -3.827 -6.009 1.00 0.00 H new ATOM 0 HG3 GLN A 7 11.781 -4.857 -6.920 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.466 -4.219 -5.097 1.00 0.00 H new ATOM 0 HE22 GLN A 7 8.950 -2.597 -5.570 1.00 0.00 H new ATOM 117 N THR A 8 9.677 -5.574 -2.698 1.00 0.00 N ATOM 118 CA THR A 8 8.881 -6.355 -1.759 1.00 0.00 C ATOM 119 C THR A 8 8.639 -5.553 -0.501 1.00 0.00 C ATOM 120 O THR A 8 8.146 -6.058 0.509 1.00 0.00 O ATOM 121 CB THR A 8 9.552 -7.692 -1.405 1.00 0.00 C ATOM 122 OG1 THR A 8 10.390 -8.106 -2.486 1.00 0.00 O ATOM 123 CG2 THR A 8 8.510 -8.765 -1.123 1.00 0.00 C ATOM 0 H THR A 8 9.205 -5.368 -3.578 1.00 0.00 H new ATOM 0 HA THR A 8 7.931 -6.582 -2.243 1.00 0.00 H new ATOM 0 HB THR A 8 10.152 -7.552 -0.506 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.819 -8.957 -2.260 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.010 -9.701 -0.875 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.885 -8.454 -0.286 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.888 -8.909 -2.006 1.00 0.00 H new ATOM 131 N ILE A 9 9.004 -4.293 -0.596 1.00 0.00 N ATOM 132 CA ILE A 9 8.842 -3.338 0.479 1.00 0.00 C ATOM 133 C ILE A 9 7.417 -3.349 1.002 1.00 0.00 C ATOM 134 O ILE A 9 7.175 -3.447 2.205 1.00 0.00 O ATOM 135 CB ILE A 9 9.201 -1.939 -0.044 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.704 -1.672 0.111 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.383 -0.855 0.646 1.00 0.00 C ATOM 138 CD1 ILE A 9 11.173 -1.633 1.551 1.00 0.00 C ATOM 0 H ILE A 9 9.428 -3.897 -1.435 1.00 0.00 H new ATOM 0 HA ILE A 9 9.503 -3.609 1.302 1.00 0.00 H new ATOM 0 HB ILE A 9 8.953 -1.909 -1.105 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.258 -2.446 -0.421 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.946 -0.722 -0.366 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.665 0.121 0.250 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.322 -1.028 0.464 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.576 -0.881 1.718 1.00 0.00 H new ATOM 0 HD11 ILE A 9 12.245 -1.440 1.579 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.647 -0.840 2.084 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.964 -2.591 2.028 1.00 0.00 H new ATOM 150 N LEU A 10 6.484 -3.247 0.077 1.00 0.00 N ATOM 151 CA LEU A 10 5.069 -3.236 0.407 1.00 0.00 C ATOM 152 C LEU A 10 4.243 -3.915 -0.678 1.00 0.00 C ATOM 153 O LEU A 10 4.707 -4.095 -1.805 1.00 0.00 O ATOM 154 CB LEU A 10 4.613 -1.794 0.587 1.00 0.00 C ATOM 155 CG LEU A 10 4.946 -1.173 1.941 1.00 0.00 C ATOM 156 CD1 LEU A 10 5.265 0.302 1.773 1.00 0.00 C ATOM 157 CD2 LEU A 10 3.801 -1.376 2.921 1.00 0.00 C ATOM 0 H LEU A 10 6.682 -3.170 -0.921 1.00 0.00 H new ATOM 0 HA LEU A 10 4.920 -3.792 1.333 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.067 -1.186 -0.196 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.534 -1.750 0.440 1.00 0.00 H new ATOM 0 HG LEU A 10 5.825 -1.671 2.349 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.501 0.736 2.745 1.00 0.00 H new ATOM 0 HD12 LEU A 10 6.120 0.416 1.107 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.403 0.814 1.347 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.059 -0.926 3.880 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.899 -0.905 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.623 -2.443 3.057 1.00 0.00 H new ATOM 169 N GLY A 11 3.017 -4.289 -0.331 1.00 0.00 N ATOM 170 CA GLY A 11 2.139 -4.939 -1.285 1.00 0.00 C ATOM 171 C GLY A 11 0.897 -4.120 -1.572 1.00 0.00 C ATOM 172 O GLY A 11 -0.173 -4.672 -1.831 1.00 0.00 O ATOM 0 H GLY A 11 2.615 -4.153 0.596 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.681 -5.112 -2.215 1.00 0.00 H new ATOM 0 HA3 GLY A 11 1.847 -5.916 -0.900 1.00 0.00 H new ATOM 176 N ARG A 12 1.042 -2.798 -1.523 1.00 0.00 N ATOM 177 CA ARG A 12 -0.071 -1.889 -1.777 1.00 0.00 C ATOM 178 C ARG A 12 -1.209 -2.133 -0.790 1.00 0.00 C ATOM 179 O ARG A 12 -2.355 -1.760 -1.045 1.00 0.00 O ATOM 180 CB ARG A 12 -0.577 -2.050 -3.212 1.00 0.00 C ATOM 181 CG ARG A 12 0.474 -1.745 -4.266 1.00 0.00 C ATOM 182 CD ARG A 12 -0.084 -1.901 -5.671 1.00 0.00 C ATOM 183 NE ARG A 12 0.911 -1.587 -6.693 1.00 0.00 N ATOM 184 CZ ARG A 12 0.648 -1.567 -7.996 1.00 0.00 C ATOM 185 NH1 ARG A 12 -0.572 -1.843 -8.435 1.00 0.00 N ATOM 186 NH2 ARG A 12 1.608 -1.271 -8.863 1.00 0.00 N ATOM 0 H ARG A 12 1.923 -2.332 -1.309 1.00 0.00 H new ATOM 0 HA ARG A 12 0.289 -0.869 -1.643 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.933 -3.071 -3.350 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.432 -1.391 -3.363 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.842 -0.728 -4.131 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.326 -2.412 -4.136 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.436 -2.923 -5.810 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.948 -1.247 -5.793 1.00 0.00 H new ATOM 0 HE ARG A 12 1.861 -1.371 -6.390 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.313 -2.072 -7.772 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.770 -1.827 -9.435 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.548 -1.059 -8.530 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.406 -1.256 -9.863 1.00 0.00 H new