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 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 141:sc= 0.00355 (180deg=-0.272) USER MOD Single : A 5 THR OG1 : rot -43:sc= 1.09 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.213 F(o=-0.91,f=-0.21) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 10.461 -0.484 -9.115 1.00 0.00 N ATOM 8 CA MET A 1 11.345 -0.649 -7.968 1.00 0.00 C ATOM 9 C MET A 1 10.912 0.247 -6.811 1.00 0.00 C ATOM 10 O MET A 1 10.203 1.233 -7.009 1.00 0.00 O ATOM 11 CB MET A 1 12.789 -0.332 -8.363 1.00 0.00 C ATOM 12 CG MET A 1 12.974 1.068 -8.927 1.00 0.00 C ATOM 13 SD MET A 1 14.681 1.407 -9.397 1.00 0.00 S ATOM 14 CE MET A 1 14.533 3.077 -10.030 1.00 0.00 C ATOM 0 H1 MET A 1 11.021 -0.505 -9.991 1.00 0.00 H new ATOM 0 H2 MET A 1 9.765 -1.256 -9.130 1.00 0.00 H new ATOM 0 H3 MET A 1 9.966 0.428 -9.043 1.00 0.00 H new ATOM 0 HA MET A 1 11.284 -1.687 -7.640 1.00 0.00 H new ATOM 0 HB2 MET A 1 13.430 -0.450 -7.489 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.122 -1.060 -9.103 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.330 1.193 -9.797 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.653 1.800 -8.185 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.510 3.428 -10.361 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.839 3.087 -10.871 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.159 3.733 -9.243 1.00 0.00 H new ATOM 24 N ASP A 2 11.345 -0.105 -5.604 1.00 0.00 N ATOM 25 CA ASP A 2 11.003 0.664 -4.412 1.00 0.00 C ATOM 26 C ASP A 2 12.131 0.594 -3.390 1.00 0.00 C ATOM 27 O ASP A 2 12.997 -0.274 -3.480 1.00 0.00 O ATOM 28 CB ASP A 2 9.705 0.139 -3.793 1.00 0.00 C ATOM 29 CG ASP A 2 8.529 0.230 -4.745 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.849 1.276 -4.750 1.00 0.00 O ATOM 31 OD2 ASP A 2 8.290 -0.747 -5.485 1.00 0.00 O ATOM 0 H ASP A 2 11.934 -0.919 -5.426 1.00 0.00 H new ATOM 0 HA ASP A 2 10.859 1.704 -4.705 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.844 -0.899 -3.491 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.482 0.707 -2.890 1.00 0.00 H new ATOM 36 N TRP A 3 12.110 1.511 -2.421 1.00 0.00 N ATOM 37 CA TRP A 3 13.134 1.560 -1.375 1.00 0.00 C ATOM 38 C TRP A 3 14.499 1.897 -1.956 1.00 0.00 C ATOM 39 O TRP A 3 14.989 3.021 -1.844 1.00 0.00 O ATOM 40 CB TRP A 3 13.226 0.214 -0.638 1.00 0.00 C ATOM 41 CG TRP A 3 14.518 0.029 0.114 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.437 -0.971 -0.035 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.033 0.889 1.117 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.484 -0.785 0.838 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.257 0.359 1.556 1.00 0.00 C ATOM 46 CE3 TRP A 3 14.562 2.055 1.684 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.018 0.971 2.549 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.309 2.673 2.668 1.00 0.00 C ATOM 49 CH2 TRP A 3 16.529 2.128 3.094 1.00 0.00 C ATOM 0 H TRP A 3 11.393 2.232 -2.339 1.00 0.00 H new ATOM 0 HA TRP A 3 12.841 2.341 -0.674 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.393 0.133 0.061 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.116 -0.595 -1.360 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.354 -1.788 -0.736 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.294 -1.397 0.934 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.622 2.479 1.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 17.957 0.550 2.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 14.949 3.588 3.115 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.093 2.630 3.866 1.00 0.00 H new ATOM 60 N GLY A 4 15.091 0.894 -2.573 1.00 0.00 N ATOM 61 CA GLY A 4 16.401 1.016 -3.155 1.00 0.00 C ATOM 62 C GLY A 4 16.855 -0.335 -3.668 1.00 0.00 C ATOM 63 O GLY A 4 17.674 -0.438 -4.581 1.00 0.00 O ATOM 0 H GLY A 4 14.671 -0.029 -2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 4 16.382 1.739 -3.971 1.00 0.00 H new ATOM 0 HA3 GLY A 4 17.106 1.391 -2.413 1.00 0.00 H new ATOM 67 N THR A 5 16.296 -1.371 -3.048 1.00 0.00 N ATOM 68 CA THR A 5 16.562 -2.757 -3.399 1.00 0.00 C ATOM 69 C THR A 5 15.512 -3.654 -2.744 1.00 0.00 C ATOM 70 O THR A 5 15.715 -4.855 -2.567 1.00 0.00 O ATOM 71 CB THR A 5 17.970 -3.198 -2.952 1.00 0.00 C ATOM 72 OG1 THR A 5 18.210 -4.553 -3.348 1.00 0.00 O ATOM 73 CG2 THR A 5 18.123 -3.073 -1.443 1.00 0.00 C ATOM 0 H THR A 5 15.636 -1.266 -2.277 1.00 0.00 H new ATOM 0 HA THR A 5 16.513 -2.848 -4.484 1.00 0.00 H new ATOM 0 HB THR A 5 18.699 -2.545 -3.432 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.413 -5.093 -3.165 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.124 -3.390 -1.151 1.00 0.00 H new ATOM 0 HG22 THR A 5 17.970 -2.035 -1.146 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.384 -3.704 -0.949 1.00 0.00 H new ATOM 81 N LEU A 6 14.378 -3.041 -2.395 1.00 0.00 N ATOM 82 CA LEU A 6 13.271 -3.736 -1.744 1.00 0.00 C ATOM 83 C LEU A 6 12.054 -3.760 -2.657 1.00 0.00 C ATOM 84 O LEU A 6 12.157 -3.488 -3.852 1.00 0.00 O ATOM 85 CB LEU A 6 12.905 -3.010 -0.448 1.00 0.00 C ATOM 86 CG LEU A 6 12.270 -3.864 0.648 1.00 0.00 C ATOM 87 CD1 LEU A 6 13.193 -3.934 1.855 1.00 0.00 C ATOM 88 CD2 LEU A 6 10.920 -3.290 1.048 1.00 0.00 C ATOM 0 H LEU A 6 14.204 -2.049 -2.557 1.00 0.00 H new ATOM 0 HA LEU A 6 13.578 -4.759 -1.527 1.00 0.00 H new ATOM 0 HB2 LEU A 6 13.808 -2.552 -0.045 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.218 -2.199 -0.692 1.00 0.00 H new ATOM 0 HG LEU A 6 12.118 -4.873 0.264 1.00 0.00 H new ATOM 0 HD11 LEU A 6 12.732 -4.545 2.631 1.00 0.00 H new ATOM 0 HD12 LEU A 6 14.144 -4.378 1.561 1.00 0.00 H new ATOM 0 HD13 LEU A 6 13.366 -2.929 2.240 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.479 -3.908 1.830 1.00 0.00 H new ATOM 0 HD22 LEU A 6 11.052 -2.274 1.420 1.00 0.00 H new ATOM 0 HD23 LEU A 6 10.260 -3.275 0.181 1.00 0.00 H new ATOM 100 N GLN A 7 10.902 -4.088 -2.085 1.00 0.00 N ATOM 101 CA GLN A 7 9.668 -4.122 -2.836 1.00 0.00 C ATOM 102 C GLN A 7 8.501 -3.690 -1.958 1.00 0.00 C ATOM 103 O GLN A 7 7.837 -2.695 -2.250 1.00 0.00 O ATOM 104 CB GLN A 7 9.444 -5.523 -3.415 1.00 0.00 C ATOM 105 CG GLN A 7 7.982 -5.913 -3.548 1.00 0.00 C ATOM 106 CD GLN A 7 7.261 -5.143 -4.638 1.00 0.00 C ATOM 107 OE1 GLN A 7 6.618 -4.044 -4.262 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 7.273 -5.538 -5.803 1.00 0.00 N flip ATOM 0 H GLN A 7 10.804 -4.334 -1.100 1.00 0.00 H new ATOM 0 HA GLN A 7 9.736 -3.420 -3.667 1.00 0.00 H new ATOM 0 HB2 GLN A 7 9.914 -5.578 -4.397 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.947 -6.252 -2.779 1.00 0.00 H new ATOM 0 HG2 GLN A 7 7.914 -6.980 -3.759 1.00 0.00 H new ATOM 0 HG3 GLN A 7 7.478 -5.743 -2.596 1.00 0.00 H new ATOM 0 HE21 GLN A 7 7.780 -6.388 -6.048 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.776 -5.015 -6.524 1.00 0.00 H new ATOM 117 N THR A 8 8.251 -4.433 -0.882 1.00 0.00 N ATOM 118 CA THR A 8 7.165 -4.089 0.027 1.00 0.00 C ATOM 119 C THR A 8 7.409 -2.721 0.630 1.00 0.00 C ATOM 120 O THR A 8 8.037 -2.581 1.679 1.00 0.00 O ATOM 121 CB THR A 8 6.983 -5.137 1.143 1.00 0.00 C ATOM 122 OG1 THR A 8 6.104 -4.629 2.154 1.00 0.00 O ATOM 123 CG2 THR A 8 8.320 -5.512 1.766 1.00 0.00 C ATOM 0 H THR A 8 8.779 -5.266 -0.622 1.00 0.00 H new ATOM 0 HA THR A 8 6.244 -4.074 -0.555 1.00 0.00 H new ATOM 0 HB THR A 8 6.548 -6.032 0.699 1.00 0.00 H new ATOM 0 HG1 THR A 8 5.992 -5.301 2.858 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.161 -6.253 2.550 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.974 -5.929 1.000 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.784 -4.624 2.195 1.00 0.00 H new ATOM 131 N ILE A 9 6.893 -1.714 -0.054 1.00 0.00 N ATOM 132 CA ILE A 9 7.071 -0.338 0.352 1.00 0.00 C ATOM 133 C ILE A 9 5.942 0.536 -0.176 1.00 0.00 C ATOM 134 O ILE A 9 5.362 1.337 0.556 1.00 0.00 O ATOM 135 CB ILE A 9 8.427 0.156 -0.182 1.00 0.00 C ATOM 136 CG1 ILE A 9 9.521 -0.043 0.869 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.363 1.606 -0.641 1.00 0.00 C ATOM 138 CD1 ILE A 9 9.330 0.789 2.120 1.00 0.00 C ATOM 0 H ILE A 9 6.341 -1.831 -0.904 1.00 0.00 H new ATOM 0 HA ILE A 9 7.053 -0.275 1.440 1.00 0.00 H new ATOM 0 HB ILE A 9 8.676 -0.443 -1.058 1.00 0.00 H new ATOM 0 HG12 ILE A 9 9.556 -1.096 1.147 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.486 0.202 0.425 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.341 1.914 -1.010 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.627 1.703 -1.439 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.075 2.241 0.197 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.145 0.592 2.816 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.325 1.847 1.856 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.381 0.528 2.589 1.00 0.00 H new ATOM 150 N LEU A 10 5.642 0.364 -1.453 1.00 0.00 N ATOM 151 CA LEU A 10 4.584 1.125 -2.108 1.00 0.00 C ATOM 152 C LEU A 10 3.788 0.244 -3.047 1.00 0.00 C ATOM 153 O LEU A 10 3.065 0.737 -3.914 1.00 0.00 O ATOM 154 CB LEU A 10 5.173 2.294 -2.891 1.00 0.00 C ATOM 155 CG LEU A 10 4.680 3.683 -2.473 1.00 0.00 C ATOM 156 CD1 LEU A 10 3.257 3.910 -2.961 1.00 0.00 C ATOM 157 CD2 LEU A 10 4.755 3.852 -0.963 1.00 0.00 C ATOM 0 H LEU A 10 6.119 -0.300 -2.063 1.00 0.00 H new ATOM 0 HA LEU A 10 3.920 1.507 -1.332 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.258 2.267 -2.789 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.948 2.151 -3.948 1.00 0.00 H new ATOM 0 HG LEU A 10 5.330 4.428 -2.933 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.921 4.901 -2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.229 3.836 -4.048 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.600 3.156 -2.529 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.400 4.846 -0.690 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.132 3.099 -0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.787 3.733 -0.634 1.00 0.00 H new ATOM 169 N GLY A 11 3.915 -1.061 -2.871 1.00 0.00 N ATOM 170 CA GLY A 11 3.194 -1.979 -3.719 1.00 0.00 C ATOM 171 C GLY A 11 1.718 -2.021 -3.378 1.00 0.00 C ATOM 172 O GLY A 11 1.010 -2.956 -3.754 1.00 0.00 O ATOM 0 H GLY A 11 4.502 -1.497 -2.160 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.318 -1.684 -4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.619 -2.978 -3.617 1.00 0.00 H new ATOM 176 N ARG A 12 1.262 -0.996 -2.662 1.00 0.00 N ATOM 177 CA ARG A 12 -0.133 -0.893 -2.253 1.00 0.00 C ATOM 178 C ARG A 12 -0.555 -2.122 -1.452 1.00 0.00 C ATOM 179 O ARG A 12 -1.036 -3.107 -2.013 1.00 0.00 O ATOM 180 CB ARG A 12 -1.041 -0.724 -3.474 1.00 0.00 C ATOM 181 CG ARG A 12 -2.509 -0.533 -3.126 1.00 0.00 C ATOM 182 CD ARG A 12 -2.742 0.765 -2.370 1.00 0.00 C ATOM 183 NE ARG A 12 -4.150 0.960 -2.036 1.00 0.00 N ATOM 184 CZ ARG A 12 -4.637 2.084 -1.516 1.00 0.00 C ATOM 185 NH1 ARG A 12 -3.831 3.108 -1.272 1.00 0.00 N ATOM 186 NH2 ARG A 12 -5.929 2.183 -1.242 1.00 0.00 N ATOM 0 H ARG A 12 1.846 -0.219 -2.352 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.234 -0.013 -1.617 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.700 0.134 -4.053 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.940 -1.600 -4.114 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.103 -0.534 -4.040 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.852 -1.373 -2.522 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.150 0.763 -1.455 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.393 1.603 -2.973 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.797 0.191 -2.211 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.836 3.035 -1.483 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -4.206 3.969 -0.873 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.552 1.397 -1.430 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.301 3.045 -0.843 1.00 0.00 H new