USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -42:sc= 1.1 USER MOD Single : A 7 GLN : amide:sc= -0.825 K(o=-0.82,f=-0.18) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 8.426 0.671 -7.267 1.00 0.00 N ATOM 8 CA MET A 1 8.973 1.894 -6.686 1.00 0.00 C ATOM 9 C MET A 1 8.732 1.940 -5.179 1.00 0.00 C ATOM 10 O MET A 1 7.656 2.328 -4.724 1.00 0.00 O ATOM 11 CB MET A 1 8.357 3.126 -7.355 1.00 0.00 C ATOM 12 CG MET A 1 8.890 4.443 -6.816 1.00 0.00 C ATOM 13 SD MET A 1 10.672 4.615 -7.037 1.00 0.00 S ATOM 14 CE MET A 1 10.947 6.230 -6.314 1.00 0.00 C ATOM 0 H1 MET A 1 8.603 0.664 -8.292 1.00 0.00 H new ATOM 0 H2 MET A 1 8.883 -0.155 -6.831 1.00 0.00 H new ATOM 0 H3 MET A 1 7.402 0.632 -7.092 1.00 0.00 H new ATOM 0 HA MET A 1 10.049 1.897 -6.861 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.546 3.079 -8.427 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.276 3.099 -7.221 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.384 5.268 -7.318 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.650 4.521 -5.756 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.006 6.480 -6.375 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.366 6.975 -6.857 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.636 6.219 -5.269 1.00 0.00 H new ATOM 24 N ASP A 2 9.742 1.542 -4.411 1.00 0.00 N ATOM 25 CA ASP A 2 9.642 1.539 -2.956 1.00 0.00 C ATOM 26 C ASP A 2 11.020 1.378 -2.326 1.00 0.00 C ATOM 27 O ASP A 2 11.950 0.904 -2.977 1.00 0.00 O ATOM 28 CB ASP A 2 8.716 0.416 -2.487 1.00 0.00 C ATOM 29 CG ASP A 2 9.209 -0.953 -2.908 1.00 0.00 C ATOM 30 OD1 ASP A 2 10.019 -1.547 -2.166 1.00 0.00 O ATOM 31 OD2 ASP A 2 8.785 -1.432 -3.981 1.00 0.00 O ATOM 0 H ASP A 2 10.639 1.217 -4.772 1.00 0.00 H new ATOM 0 HA ASP A 2 9.223 2.494 -2.640 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.630 0.450 -1.401 1.00 0.00 H new ATOM 0 HB3 ASP A 2 7.717 0.580 -2.892 1.00 0.00 H new ATOM 36 N TRP A 3 11.138 1.771 -1.056 1.00 0.00 N ATOM 37 CA TRP A 3 12.405 1.683 -0.328 1.00 0.00 C ATOM 38 C TRP A 3 13.454 2.598 -0.937 1.00 0.00 C ATOM 39 O TRP A 3 13.764 3.667 -0.413 1.00 0.00 O ATOM 40 CB TRP A 3 12.952 0.247 -0.330 1.00 0.00 C ATOM 41 CG TRP A 3 14.420 0.174 0.007 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.428 -0.356 -0.748 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.036 0.682 1.181 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.629 -0.227 -0.091 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.412 0.414 1.098 1.00 0.00 C ATOM 46 CE3 TRP A 3 14.541 1.332 2.295 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.302 0.783 2.104 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.416 1.704 3.298 1.00 0.00 C ATOM 49 CH2 TRP A 3 16.786 1.427 3.198 1.00 0.00 C ATOM 0 H TRP A 3 10.368 2.155 -0.509 1.00 0.00 H new ATOM 0 HA TRP A 3 12.199 1.993 0.696 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.390 -0.351 0.388 1.00 0.00 H new ATOM 0 HB3 TRP A 3 12.788 -0.197 -1.312 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.300 -0.810 -1.719 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.532 -0.555 -0.433 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.486 1.546 2.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.358 0.570 2.025 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 15.039 2.215 4.171 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.447 1.727 3.998 1.00 0.00 H new ATOM 60 N GLY A 4 13.984 2.144 -2.056 1.00 0.00 N ATOM 61 CA GLY A 4 15.022 2.854 -2.755 1.00 0.00 C ATOM 62 C GLY A 4 15.589 1.979 -3.855 1.00 0.00 C ATOM 63 O GLY A 4 16.183 2.462 -4.820 1.00 0.00 O ATOM 0 H GLY A 4 13.702 1.271 -2.502 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.623 3.775 -3.179 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.812 3.139 -2.060 1.00 0.00 H new ATOM 67 N THR A 5 15.389 0.674 -3.682 1.00 0.00 N ATOM 68 CA THR A 5 15.832 -0.337 -4.631 1.00 0.00 C ATOM 69 C THR A 5 15.317 -1.713 -4.200 1.00 0.00 C ATOM 70 O THR A 5 15.887 -2.746 -4.551 1.00 0.00 O ATOM 71 CB THR A 5 17.370 -0.375 -4.742 1.00 0.00 C ATOM 72 OG1 THR A 5 17.771 -1.357 -5.705 1.00 0.00 O ATOM 73 CG2 THR A 5 18.003 -0.691 -3.396 1.00 0.00 C ATOM 0 H THR A 5 14.909 0.288 -2.869 1.00 0.00 H new ATOM 0 HA THR A 5 15.427 -0.077 -5.609 1.00 0.00 H new ATOM 0 HB THR A 5 17.711 0.609 -5.065 1.00 0.00 H new ATOM 0 HG1 THR A 5 17.225 -2.164 -5.596 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.088 -0.712 -3.500 1.00 0.00 H new ATOM 0 HG22 THR A 5 17.723 0.075 -2.673 1.00 0.00 H new ATOM 0 HG23 THR A 5 17.653 -1.663 -3.048 1.00 0.00 H new ATOM 81 N LEU A 6 14.220 -1.706 -3.440 1.00 0.00 N ATOM 82 CA LEU A 6 13.606 -2.933 -2.933 1.00 0.00 C ATOM 83 C LEU A 6 12.231 -3.136 -3.549 1.00 0.00 C ATOM 84 O LEU A 6 11.880 -2.491 -4.537 1.00 0.00 O ATOM 85 CB LEU A 6 13.459 -2.847 -1.411 1.00 0.00 C ATOM 86 CG LEU A 6 13.424 -4.180 -0.666 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.676 -4.342 0.181 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.181 -4.265 0.203 1.00 0.00 C ATOM 0 H LEU A 6 13.735 -0.854 -3.160 1.00 0.00 H new ATOM 0 HA LEU A 6 14.247 -3.773 -3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.286 -2.256 -1.019 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.542 -2.302 -1.184 1.00 0.00 H new ATOM 0 HG LEU A 6 13.392 -4.989 -1.396 1.00 0.00 H new ATOM 0 HD11 LEU A 6 14.639 -5.296 0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.556 -4.316 -0.462 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.732 -3.530 0.906 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.169 -5.220 0.728 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.188 -3.452 0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.293 -4.184 -0.424 1.00 0.00 H new ATOM 100 N GLN A 7 11.454 -4.039 -2.959 1.00 0.00 N ATOM 101 CA GLN A 7 10.115 -4.308 -3.430 1.00 0.00 C ATOM 102 C GLN A 7 9.191 -4.609 -2.257 1.00 0.00 C ATOM 103 O GLN A 7 8.218 -3.891 -2.031 1.00 0.00 O ATOM 104 CB GLN A 7 10.134 -5.464 -4.436 1.00 0.00 C ATOM 105 CG GLN A 7 8.866 -6.299 -4.446 1.00 0.00 C ATOM 106 CD GLN A 7 7.677 -5.561 -5.030 1.00 0.00 C ATOM 107 OE1 GLN A 7 7.461 -5.571 -6.242 1.00 0.00 O ATOM 108 NE2 GLN A 7 6.891 -4.926 -4.169 1.00 0.00 N ATOM 0 H GLN A 7 11.737 -4.594 -2.152 1.00 0.00 H new ATOM 0 HA GLN A 7 9.731 -3.423 -3.938 1.00 0.00 H new ATOM 0 HB2 GLN A 7 10.297 -5.059 -5.435 1.00 0.00 H new ATOM 0 HB3 GLN A 7 10.981 -6.112 -4.212 1.00 0.00 H new ATOM 0 HG2 GLN A 7 9.041 -7.208 -5.021 1.00 0.00 H new ATOM 0 HG3 GLN A 7 8.631 -6.606 -3.427 1.00 0.00 H new ATOM 0 HE21 GLN A 7 7.107 -4.944 -3.172 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.071 -4.421 -4.504 1.00 0.00 H new ATOM 117 N THR A 8 9.494 -5.669 -1.510 1.00 0.00 N ATOM 118 CA THR A 8 8.677 -6.028 -0.358 1.00 0.00 C ATOM 119 C THR A 8 8.703 -4.911 0.665 1.00 0.00 C ATOM 120 O THR A 8 9.541 -4.880 1.566 1.00 0.00 O ATOM 121 CB THR A 8 9.130 -7.352 0.290 1.00 0.00 C ATOM 122 OG1 THR A 8 8.488 -7.521 1.560 1.00 0.00 O ATOM 123 CG2 THR A 8 10.641 -7.387 0.469 1.00 0.00 C ATOM 0 H THR A 8 10.289 -6.285 -1.680 1.00 0.00 H new ATOM 0 HA THR A 8 7.657 -6.174 -0.715 1.00 0.00 H new ATOM 0 HB THR A 8 8.845 -8.168 -0.374 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.780 -8.365 1.964 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.931 -8.332 0.928 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.125 -7.292 -0.503 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.951 -6.562 1.111 1.00 0.00 H new ATOM 131 N ILE A 9 7.762 -3.995 0.507 1.00 0.00 N ATOM 132 CA ILE A 9 7.667 -2.833 1.362 1.00 0.00 C ATOM 133 C ILE A 9 6.246 -2.286 1.385 1.00 0.00 C ATOM 134 O ILE A 9 5.755 -1.832 2.419 1.00 0.00 O ATOM 135 CB ILE A 9 8.642 -1.763 0.841 1.00 0.00 C ATOM 136 CG1 ILE A 9 9.994 -1.878 1.548 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.068 -0.359 0.976 1.00 0.00 C ATOM 138 CD1 ILE A 9 9.938 -1.581 3.033 1.00 0.00 C ATOM 0 H ILE A 9 7.045 -4.040 -0.218 1.00 0.00 H new ATOM 0 HA ILE A 9 7.928 -3.113 2.383 1.00 0.00 H new ATOM 0 HB ILE A 9 8.794 -1.944 -0.223 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.384 -2.886 1.403 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.699 -1.193 1.077 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.788 0.366 0.597 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.144 -0.287 0.402 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.861 -0.150 2.026 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.935 -1.684 3.462 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.579 -0.563 3.187 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.260 -2.282 3.519 1.00 0.00 H new ATOM 150 N LEU A 10 5.599 -2.338 0.233 1.00 0.00 N ATOM 151 CA LEU A 10 4.235 -1.850 0.095 1.00 0.00 C ATOM 152 C LEU A 10 3.358 -2.863 -0.618 1.00 0.00 C ATOM 153 O LEU A 10 2.592 -3.599 0.007 1.00 0.00 O ATOM 154 CB LEU A 10 4.228 -0.526 -0.670 1.00 0.00 C ATOM 155 CG LEU A 10 3.466 0.615 0.009 1.00 0.00 C ATOM 156 CD1 LEU A 10 1.985 0.283 0.113 1.00 0.00 C ATOM 157 CD2 LEU A 10 4.049 0.897 1.384 1.00 0.00 C ATOM 0 H LEU A 10 5.999 -2.716 -0.626 1.00 0.00 H new ATOM 0 HA LEU A 10 3.830 -1.694 1.095 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.259 -0.210 -0.827 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.793 -0.696 -1.655 1.00 0.00 H new ATOM 0 HG LEU A 10 3.572 1.512 -0.601 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.461 1.106 0.598 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.575 0.130 -0.885 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.856 -0.626 0.701 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.496 1.711 1.854 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.973 0.002 2.002 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.097 1.180 1.284 1.00 0.00 H new ATOM 169 N GLY A 11 3.482 -2.888 -1.928 1.00 0.00 N ATOM 170 CA GLY A 11 2.700 -3.797 -2.740 1.00 0.00 C ATOM 171 C GLY A 11 1.216 -3.506 -2.650 1.00 0.00 C ATOM 172 O GLY A 11 0.387 -4.366 -2.947 1.00 0.00 O ATOM 0 H GLY A 11 4.118 -2.289 -2.454 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.021 -3.723 -3.779 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.888 -4.822 -2.420 1.00 0.00 H new ATOM 176 N ARG A 12 0.889 -2.284 -2.239 1.00 0.00 N ATOM 177 CA ARG A 12 -0.502 -1.860 -2.102 1.00 0.00 C ATOM 178 C ARG A 12 -1.258 -2.767 -1.137 1.00 0.00 C ATOM 179 O ARG A 12 -2.488 -2.836 -1.171 1.00 0.00 O ATOM 180 CB ARG A 12 -1.194 -1.854 -3.466 1.00 0.00 C ATOM 181 CG ARG A 12 -0.513 -0.963 -4.492 1.00 0.00 C ATOM 182 CD ARG A 12 -1.223 -1.018 -5.835 1.00 0.00 C ATOM 183 NE ARG A 12 -0.552 -0.204 -6.844 1.00 0.00 N ATOM 184 CZ ARG A 12 -0.898 -0.187 -8.128 1.00 0.00 C ATOM 185 NH1 ARG A 12 -1.905 -0.936 -8.557 1.00 0.00 N ATOM 186 NH2 ARG A 12 -0.237 0.580 -8.984 1.00 0.00 N ATOM 0 H ARG A 12 1.572 -1.567 -1.994 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.507 -0.848 -1.697 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.230 -2.874 -3.850 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.225 -1.525 -3.339 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.497 0.065 -4.129 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.524 -1.274 -4.614 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.271 -2.052 -6.177 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.250 -0.673 -5.716 1.00 0.00 H new ATOM 0 HE ARG A 12 0.226 0.385 -6.547 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.416 -1.527 -7.902 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.168 -0.921 -9.542 1.00 0.00 H new ATOM 0 HH21 ARG A 12 0.538 1.158 -8.658 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.503 0.592 -9.969 1.00 0.00 H new