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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 140:sc= 0.044 (180deg=-0.231) USER MOD Single : A 5 THR OG1 : rot -48:sc= 1.09 USER MOD Single : A 7 GLN : amide:sc= -4.83! K(o=-4.8!,f=-0.067) USER MOD Single : A 8 THR OG1 : rot -70:sc= -1.97! USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 10.316 -0.217 -10.662 1.00 0.00 N ATOM 8 CA MET A 1 11.189 -0.430 -9.513 1.00 0.00 C ATOM 9 C MET A 1 10.503 0.004 -8.221 1.00 0.00 C ATOM 10 O MET A 1 9.385 0.520 -8.243 1.00 0.00 O ATOM 11 CB MET A 1 12.500 0.338 -9.693 1.00 0.00 C ATOM 12 CG MET A 1 12.310 1.836 -9.880 1.00 0.00 C ATOM 13 SD MET A 1 13.870 2.712 -10.092 1.00 0.00 S ATOM 14 CE MET A 1 13.291 4.397 -10.271 1.00 0.00 C ATOM 0 H1 MET A 1 10.876 0.144 -11.461 1.00 0.00 H new ATOM 0 H2 MET A 1 9.870 -1.117 -10.930 1.00 0.00 H new ATOM 0 H3 MET A 1 9.579 0.474 -10.415 1.00 0.00 H new ATOM 0 HA MET A 1 11.408 -1.496 -9.446 1.00 0.00 H new ATOM 0 HB2 MET A 1 13.134 0.167 -8.823 1.00 0.00 H new ATOM 0 HB3 MET A 1 13.030 -0.063 -10.557 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.678 2.012 -10.750 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.784 2.242 -9.016 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.143 5.062 -10.411 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.632 4.465 -11.136 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.745 4.691 -9.375 1.00 0.00 H new ATOM 24 N ASP A 2 11.182 -0.208 -7.098 1.00 0.00 N ATOM 25 CA ASP A 2 10.641 0.160 -5.794 1.00 0.00 C ATOM 26 C ASP A 2 11.633 1.035 -5.034 1.00 0.00 C ATOM 27 O ASP A 2 12.211 1.960 -5.606 1.00 0.00 O ATOM 28 CB ASP A 2 10.314 -1.102 -4.991 1.00 0.00 C ATOM 29 CG ASP A 2 9.350 -2.017 -5.719 1.00 0.00 C ATOM 30 OD1 ASP A 2 9.819 -2.916 -6.448 1.00 0.00 O ATOM 31 OD2 ASP A 2 8.124 -1.836 -5.559 1.00 0.00 O ATOM 0 H ASP A 2 12.109 -0.633 -7.065 1.00 0.00 H new ATOM 0 HA ASP A 2 9.724 0.731 -5.940 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.236 -1.644 -4.780 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.885 -0.817 -4.030 1.00 0.00 H new ATOM 36 N TRP A 3 11.808 0.745 -3.745 1.00 0.00 N ATOM 37 CA TRP A 3 12.742 1.484 -2.893 1.00 0.00 C ATOM 38 C TRP A 3 13.929 1.999 -3.686 1.00 0.00 C ATOM 39 O TRP A 3 14.294 3.174 -3.618 1.00 0.00 O ATOM 40 CB TRP A 3 13.271 0.564 -1.787 1.00 0.00 C ATOM 41 CG TRP A 3 14.708 0.834 -1.419 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.798 0.046 -1.662 1.00 0.00 C ATOM 43 CD2 TRP A 3 15.199 1.993 -0.763 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.933 0.647 -1.169 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.587 1.850 -0.615 1.00 0.00 C ATOM 46 CE3 TRP A 3 14.582 3.131 -0.286 1.00 0.00 C ATOM 47 CZ2 TRP A 3 17.371 2.823 0.002 1.00 0.00 C ATOM 48 CZ3 TRP A 3 15.350 4.104 0.326 1.00 0.00 C ATOM 49 CH2 TRP A 3 16.735 3.944 0.467 1.00 0.00 C ATOM 0 H TRP A 3 11.310 -0.004 -3.263 1.00 0.00 H new ATOM 0 HA TRP A 3 12.201 2.330 -2.470 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.649 0.680 -0.900 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.175 -0.473 -2.110 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.772 -0.908 -2.167 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.876 0.260 -1.210 1.00 0.00 H new ATOM 0 HE3 TRP A 3 13.515 3.260 -0.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 18.438 2.698 0.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 14.876 4.999 0.700 1.00 0.00 H new ATOM 0 HH2 TRP A 3 17.312 4.718 0.951 1.00 0.00 H new ATOM 60 N GLY A 4 14.514 1.091 -4.437 1.00 0.00 N ATOM 61 CA GLY A 4 15.684 1.388 -5.216 1.00 0.00 C ATOM 62 C GLY A 4 16.459 0.113 -5.457 1.00 0.00 C ATOM 63 O GLY A 4 17.290 0.018 -6.360 1.00 0.00 O ATOM 0 H GLY A 4 14.188 0.128 -4.521 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.398 1.839 -6.166 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.308 2.114 -4.694 1.00 0.00 H new ATOM 67 N THR A 5 16.152 -0.873 -4.615 1.00 0.00 N ATOM 68 CA THR A 5 16.754 -2.196 -4.671 1.00 0.00 C ATOM 69 C THR A 5 16.163 -3.075 -3.567 1.00 0.00 C ATOM 70 O THR A 5 16.794 -4.027 -3.103 1.00 0.00 O ATOM 71 CB THR A 5 18.288 -2.132 -4.513 1.00 0.00 C ATOM 72 OG1 THR A 5 18.846 -3.448 -4.604 1.00 0.00 O ATOM 73 CG2 THR A 5 18.670 -1.505 -3.181 1.00 0.00 C ATOM 0 H THR A 5 15.468 -0.769 -3.866 1.00 0.00 H new ATOM 0 HA THR A 5 16.534 -2.623 -5.649 1.00 0.00 H new ATOM 0 HB THR A 5 18.687 -1.512 -5.316 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.337 -4.059 -4.031 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.756 -1.471 -3.093 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.270 -0.493 -3.127 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.259 -2.101 -2.367 1.00 0.00 H new ATOM 81 N LEU A 6 14.935 -2.746 -3.162 1.00 0.00 N ATOM 82 CA LEU A 6 14.233 -3.473 -2.105 1.00 0.00 C ATOM 83 C LEU A 6 12.925 -4.045 -2.630 1.00 0.00 C ATOM 84 O LEU A 6 12.658 -4.012 -3.830 1.00 0.00 O ATOM 85 CB LEU A 6 13.931 -2.529 -0.936 1.00 0.00 C ATOM 86 CG LEU A 6 13.753 -3.191 0.429 1.00 0.00 C ATOM 87 CD1 LEU A 6 14.862 -2.750 1.373 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.392 -2.845 1.011 1.00 0.00 C ATOM 0 H LEU A 6 14.402 -1.971 -3.556 1.00 0.00 H new ATOM 0 HA LEU A 6 14.872 -4.289 -1.767 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.740 -1.803 -0.863 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.023 -1.972 -1.169 1.00 0.00 H new ATOM 0 HG LEU A 6 13.810 -4.272 0.304 1.00 0.00 H new ATOM 0 HD11 LEU A 6 14.725 -3.228 2.343 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.828 -3.039 0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 6 14.828 -1.667 1.494 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.280 -3.324 1.984 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.310 -1.764 1.127 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.609 -3.198 0.340 1.00 0.00 H new ATOM 100 N GLN A 7 12.113 -4.573 -1.722 1.00 0.00 N ATOM 101 CA GLN A 7 10.831 -5.130 -2.083 1.00 0.00 C ATOM 102 C GLN A 7 9.890 -5.103 -0.875 1.00 0.00 C ATOM 103 O GLN A 7 10.342 -5.039 0.268 1.00 0.00 O ATOM 104 CB GLN A 7 11.021 -6.552 -2.625 1.00 0.00 C ATOM 105 CG GLN A 7 9.818 -7.456 -2.442 1.00 0.00 C ATOM 106 CD GLN A 7 8.737 -7.241 -3.490 1.00 0.00 C ATOM 107 OE1 GLN A 7 8.005 -8.167 -3.835 1.00 0.00 O ATOM 108 NE2 GLN A 7 8.631 -6.019 -4.002 1.00 0.00 N ATOM 0 H GLN A 7 12.329 -4.623 -0.726 1.00 0.00 H new ATOM 0 HA GLN A 7 10.375 -4.529 -2.870 1.00 0.00 H new ATOM 0 HB2 GLN A 7 11.259 -6.494 -3.687 1.00 0.00 H new ATOM 0 HB3 GLN A 7 11.880 -7.005 -2.130 1.00 0.00 H new ATOM 0 HG2 GLN A 7 10.145 -8.495 -2.476 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.393 -7.288 -1.452 1.00 0.00 H new ATOM 0 HE21 GLN A 7 9.258 -5.278 -3.688 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.922 -5.822 -4.709 1.00 0.00 H new ATOM 117 N THR A 8 8.583 -5.148 -1.140 1.00 0.00 N ATOM 118 CA THR A 8 7.569 -5.110 -0.083 1.00 0.00 C ATOM 119 C THR A 8 7.502 -3.727 0.539 1.00 0.00 C ATOM 120 O THR A 8 6.745 -3.482 1.477 1.00 0.00 O ATOM 121 CB THR A 8 7.838 -6.143 1.027 1.00 0.00 C ATOM 122 OG1 THR A 8 8.530 -7.266 0.485 1.00 0.00 O ATOM 123 CG2 THR A 8 6.536 -6.603 1.667 1.00 0.00 C ATOM 0 H THR A 8 8.200 -5.211 -2.083 1.00 0.00 H new ATOM 0 HA THR A 8 6.619 -5.358 -0.556 1.00 0.00 H new ATOM 0 HB THR A 8 8.452 -5.671 1.794 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.926 -7.773 -0.097 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.752 -7.332 2.448 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.022 -5.746 2.103 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.900 -7.061 0.909 1.00 0.00 H new ATOM 131 N ILE A 9 8.309 -2.827 -0.002 1.00 0.00 N ATOM 132 CA ILE A 9 8.367 -1.452 0.473 1.00 0.00 C ATOM 133 C ILE A 9 7.028 -0.753 0.291 1.00 0.00 C ATOM 134 O ILE A 9 6.796 0.336 0.819 1.00 0.00 O ATOM 135 CB ILE A 9 9.484 -0.664 -0.249 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.390 0.035 0.767 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.907 0.342 -1.238 1.00 0.00 C ATOM 138 CD1 ILE A 9 9.676 1.056 1.629 1.00 0.00 C ATOM 0 H ILE A 9 8.939 -3.027 -0.779 1.00 0.00 H new ATOM 0 HA ILE A 9 8.597 -1.481 1.538 1.00 0.00 H new ATOM 0 HB ILE A 9 10.082 -1.378 -0.816 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.843 -0.717 1.413 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.203 0.529 0.234 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.720 0.878 -1.728 1.00 0.00 H new ATOM 0 HG22 ILE A 9 8.315 -0.183 -1.988 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.272 1.051 -0.707 1.00 0.00 H new ATOM 0 HD11 ILE A 9 10.386 1.507 2.323 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.246 1.831 0.994 1.00 0.00 H new ATOM 0 HD13 ILE A 9 8.881 0.566 2.191 1.00 0.00 H new ATOM 150 N LEU A 10 6.152 -1.400 -0.453 1.00 0.00 N ATOM 151 CA LEU A 10 4.828 -0.876 -0.722 1.00 0.00 C ATOM 152 C LEU A 10 4.019 -0.770 0.553 1.00 0.00 C ATOM 153 O LEU A 10 3.329 -1.713 0.941 1.00 0.00 O ATOM 154 CB LEU A 10 4.108 -1.789 -1.701 1.00 0.00 C ATOM 155 CG LEU A 10 4.251 -1.411 -3.176 1.00 0.00 C ATOM 156 CD1 LEU A 10 3.715 -0.007 -3.409 1.00 0.00 C ATOM 157 CD2 LEU A 10 5.702 -1.513 -3.619 1.00 0.00 C ATOM 0 H LEU A 10 6.339 -2.304 -0.888 1.00 0.00 H new ATOM 0 HA LEU A 10 4.934 0.121 -1.151 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.480 -2.805 -1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 10 3.048 -1.802 -1.448 1.00 0.00 H new ATOM 0 HG LEU A 10 3.667 -2.111 -3.774 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.821 0.253 -4.462 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.662 0.031 -3.130 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.277 0.702 -2.802 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.781 -1.240 -4.671 1.00 0.00 H new ATOM 0 HD22 LEU A 10 6.313 -0.837 -3.022 1.00 0.00 H new ATOM 0 HD23 LEU A 10 6.053 -2.536 -3.482 1.00 0.00 H new ATOM 169 N GLY A 11 4.108 0.373 1.210 1.00 0.00 N ATOM 170 CA GLY A 11 3.361 0.555 2.426 1.00 0.00 C ATOM 171 C GLY A 11 2.011 1.185 2.159 1.00 0.00 C ATOM 172 O GLY A 11 1.369 1.714 3.066 1.00 0.00 O ATOM 0 H GLY A 11 4.679 1.169 0.925 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.223 -0.408 2.917 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.928 1.184 3.112 1.00 0.00 H new ATOM 176 N ARG A 12 1.586 1.124 0.901 1.00 0.00 N ATOM 177 CA ARG A 12 0.308 1.690 0.490 1.00 0.00 C ATOM 178 C ARG A 12 -0.667 0.593 0.079 1.00 0.00 C ATOM 179 O ARG A 12 -1.683 0.859 -0.564 1.00 0.00 O ATOM 180 CB ARG A 12 0.511 2.671 -0.667 1.00 0.00 C ATOM 181 CG ARG A 12 1.410 3.846 -0.316 1.00 0.00 C ATOM 182 CD ARG A 12 1.637 4.753 -1.514 1.00 0.00 C ATOM 183 NE ARG A 12 2.311 4.056 -2.607 1.00 0.00 N ATOM 184 CZ ARG A 12 2.940 4.677 -3.602 1.00 0.00 C ATOM 185 NH1 ARG A 12 2.979 6.001 -3.642 1.00 0.00 N ATOM 186 NH2 ARG A 12 3.530 3.972 -4.557 1.00 0.00 N ATOM 0 H ARG A 12 2.112 0.685 0.145 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.115 2.224 1.340 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.940 2.137 -1.515 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.460 3.049 -0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.961 4.419 0.495 1.00 0.00 H new ATOM 0 HG3 ARG A 12 2.368 3.476 0.048 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.679 5.137 -1.865 1.00 0.00 H new ATOM 0 HD3 ARG A 12 2.233 5.613 -1.210 1.00 0.00 H new ATOM 0 HE ARG A 12 2.299 3.036 -2.608 1.00 0.00 H new ATOM 0 HH11 ARG A 12 2.526 6.547 -2.909 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.462 6.474 -4.406 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.502 2.953 -4.530 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.012 4.449 -5.319 1.00 0.00 H new