USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=5 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 -160:sc= -0.134 (180deg=-0.696) USER MOD Single : A 1 MET N :NH3+ 131:sc= 0.0152 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -32:sc= 0.481 USER MOD Single : A 7 GLN :FLIP amide:sc= -0.552 F(o=-3.9!,f=-0.55) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 7 N MET A 1 8.956 2.038 -7.772 1.00 0.00 N ATOM 8 CA MET A 1 10.209 2.104 -7.028 1.00 0.00 C ATOM 9 C MET A 1 9.955 2.014 -5.527 1.00 0.00 C ATOM 10 O MET A 1 8.976 2.560 -5.020 1.00 0.00 O ATOM 11 CB MET A 1 10.950 3.403 -7.355 1.00 0.00 C ATOM 12 CG MET A 1 12.290 3.535 -6.649 1.00 0.00 C ATOM 13 SD MET A 1 13.149 5.065 -7.064 1.00 0.00 S ATOM 14 CE MET A 1 13.389 4.852 -8.827 1.00 0.00 C ATOM 0 H1 MET A 1 8.924 2.811 -8.467 1.00 0.00 H new ATOM 0 H2 MET A 1 8.893 1.125 -8.266 1.00 0.00 H new ATOM 0 H3 MET A 1 8.156 2.131 -7.114 1.00 0.00 H new ATOM 0 HA MET A 1 10.826 1.256 -7.325 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.109 3.459 -8.432 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.320 4.249 -7.081 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.134 3.492 -5.571 1.00 0.00 H new ATOM 0 HG3 MET A 1 12.920 2.686 -6.914 1.00 0.00 H new ATOM 0 HE1 MET A 1 14.190 5.508 -9.167 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.656 3.816 -9.035 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.467 5.102 -9.352 1.00 0.00 H new ATOM 24 N ASP A 2 10.842 1.317 -4.823 1.00 0.00 N ATOM 25 CA ASP A 2 10.717 1.153 -3.378 1.00 0.00 C ATOM 26 C ASP A 2 12.092 1.070 -2.730 1.00 0.00 C ATOM 27 O ASP A 2 13.049 0.618 -3.357 1.00 0.00 O ATOM 28 CB ASP A 2 9.909 -0.105 -3.052 1.00 0.00 C ATOM 29 CG ASP A 2 8.496 -0.044 -3.597 1.00 0.00 C ATOM 30 OD1 ASP A 2 7.598 0.427 -2.867 1.00 0.00 O ATOM 31 OD2 ASP A 2 8.286 -0.468 -4.753 1.00 0.00 O ATOM 0 H ASP A 2 11.656 0.856 -5.230 1.00 0.00 H new ATOM 0 HA ASP A 2 10.193 2.022 -2.979 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.417 -0.976 -3.465 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.873 -0.240 -1.971 1.00 0.00 H new ATOM 36 N TRP A 3 12.181 1.506 -1.471 1.00 0.00 N ATOM 37 CA TRP A 3 13.444 1.486 -0.733 1.00 0.00 C ATOM 38 C TRP A 3 14.465 2.417 -1.369 1.00 0.00 C ATOM 39 O TRP A 3 14.712 3.525 -0.895 1.00 0.00 O ATOM 40 CB TRP A 3 14.024 0.063 -0.687 1.00 0.00 C ATOM 41 CG TRP A 3 15.492 0.024 -0.352 1.00 0.00 C ATOM 42 CD1 TRP A 3 16.502 -0.525 -1.087 1.00 0.00 C ATOM 43 CD2 TRP A 3 16.103 0.583 0.800 1.00 0.00 C ATOM 44 NE1 TRP A 3 17.705 -0.354 -0.441 1.00 0.00 N ATOM 45 CE2 TRP A 3 17.483 0.331 0.723 1.00 0.00 C ATOM 46 CE3 TRP A 3 15.601 1.266 1.888 1.00 0.00 C ATOM 47 CZ2 TRP A 3 18.369 0.749 1.712 1.00 0.00 C ATOM 48 CZ3 TRP A 3 16.471 1.688 2.875 1.00 0.00 C ATOM 49 CH2 TRP A 3 17.846 1.428 2.782 1.00 0.00 C ATOM 0 H TRP A 3 11.392 1.877 -0.942 1.00 0.00 H new ATOM 0 HA TRP A 3 13.234 1.827 0.281 1.00 0.00 H new ATOM 0 HB2 TRP A 3 13.475 -0.521 0.052 1.00 0.00 H new ATOM 0 HB3 TRP A 3 13.867 -0.416 -1.653 1.00 0.00 H new ATOM 0 HD1 TRP A 3 16.376 -1.022 -2.038 1.00 0.00 H new ATOM 0 HE1 TRP A 3 18.611 -0.683 -0.774 1.00 0.00 H new ATOM 0 HE3 TRP A 3 14.543 1.468 1.967 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 19.427 0.546 1.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 16.087 2.225 3.730 1.00 0.00 H new ATOM 0 HH2 TRP A 3 18.505 1.769 3.567 1.00 0.00 H new ATOM 60 N GLY A 4 15.043 1.935 -2.452 1.00 0.00 N ATOM 61 CA GLY A 4 16.054 2.664 -3.172 1.00 0.00 C ATOM 62 C GLY A 4 16.559 1.826 -4.328 1.00 0.00 C ATOM 63 O GLY A 4 16.989 2.341 -5.359 1.00 0.00 O ATOM 0 H GLY A 4 14.820 1.024 -2.854 1.00 0.00 H new ATOM 0 HA2 GLY A 4 15.644 3.604 -3.543 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.879 2.917 -2.505 1.00 0.00 H new ATOM 67 N THR A 5 16.493 0.513 -4.123 1.00 0.00 N ATOM 68 CA THR A 5 16.894 -0.476 -5.112 1.00 0.00 C ATOM 69 C THR A 5 16.277 -1.826 -4.742 1.00 0.00 C ATOM 70 O THR A 5 16.730 -2.883 -5.179 1.00 0.00 O ATOM 71 CB THR A 5 18.429 -0.614 -5.192 1.00 0.00 C ATOM 72 OG1 THR A 5 19.042 0.681 -5.165 1.00 0.00 O ATOM 73 CG2 THR A 5 18.845 -1.341 -6.463 1.00 0.00 C ATOM 0 H THR A 5 16.154 0.104 -3.252 1.00 0.00 H new ATOM 0 HA THR A 5 16.539 -0.148 -6.089 1.00 0.00 H new ATOM 0 HB THR A 5 18.760 -1.195 -4.331 1.00 0.00 H new ATOM 0 HG1 THR A 5 18.453 1.331 -5.602 1.00 0.00 H new ATOM 0 HG21 THR A 5 19.931 -1.425 -6.495 1.00 0.00 H new ATOM 0 HG22 THR A 5 18.403 -2.337 -6.473 1.00 0.00 H new ATOM 0 HG23 THR A 5 18.499 -0.782 -7.332 1.00 0.00 H new ATOM 81 N LEU A 6 15.223 -1.760 -3.928 1.00 0.00 N ATOM 82 CA LEU A 6 14.514 -2.946 -3.453 1.00 0.00 C ATOM 83 C LEU A 6 13.106 -2.985 -4.027 1.00 0.00 C ATOM 84 O LEU A 6 12.773 -2.223 -4.933 1.00 0.00 O ATOM 85 CB LEU A 6 14.425 -2.903 -1.926 1.00 0.00 C ATOM 86 CG LEU A 6 14.293 -4.247 -1.216 1.00 0.00 C ATOM 87 CD1 LEU A 6 15.503 -4.489 -0.326 1.00 0.00 C ATOM 88 CD2 LEU A 6 13.016 -4.282 -0.392 1.00 0.00 C ATOM 0 H LEU A 6 14.838 -0.882 -3.580 1.00 0.00 H new ATOM 0 HA LEU A 6 15.058 -3.834 -3.775 1.00 0.00 H new ATOM 0 HB2 LEU A 6 15.315 -2.402 -1.546 1.00 0.00 H new ATOM 0 HB3 LEU A 6 13.570 -2.286 -1.651 1.00 0.00 H new ATOM 0 HG LEU A 6 14.246 -5.038 -1.965 1.00 0.00 H new ATOM 0 HD11 LEU A 6 15.399 -5.451 0.176 1.00 0.00 H new ATOM 0 HD12 LEU A 6 16.407 -4.493 -0.935 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.571 -3.696 0.419 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.933 -5.246 0.110 1.00 0.00 H new ATOM 0 HD22 LEU A 6 13.042 -3.486 0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 6 12.156 -4.139 -1.047 1.00 0.00 H new ATOM 100 N GLN A 7 12.282 -3.878 -3.491 1.00 0.00 N ATOM 101 CA GLN A 7 10.904 -3.991 -3.931 1.00 0.00 C ATOM 102 C GLN A 7 9.995 -4.396 -2.781 1.00 0.00 C ATOM 103 O GLN A 7 8.995 -3.731 -2.517 1.00 0.00 O ATOM 104 CB GLN A 7 10.772 -4.980 -5.092 1.00 0.00 C ATOM 105 CG GLN A 7 11.138 -4.389 -6.445 1.00 0.00 C ATOM 106 CD GLN A 7 10.039 -3.521 -7.036 1.00 0.00 C ATOM 107 OE1 GLN A 7 9.254 -2.868 -6.181 1.00 0.00 O flip ATOM 108 NE2 GLN A 7 9.896 -3.434 -8.256 1.00 0.00 N flip ATOM 0 H GLN A 7 12.547 -4.531 -2.753 1.00 0.00 H new ATOM 0 HA GLN A 7 10.591 -3.009 -4.285 1.00 0.00 H new ATOM 0 HB2 GLN A 7 11.410 -5.842 -4.898 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.746 -5.346 -5.131 1.00 0.00 H new ATOM 0 HG2 GLN A 7 12.046 -3.794 -6.341 1.00 0.00 H new ATOM 0 HG3 GLN A 7 11.365 -5.199 -7.139 1.00 0.00 H new ATOM 0 HE21 GLN A 7 10.517 -3.949 -8.880 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.157 -2.847 -8.642 1.00 0.00 H new ATOM 117 N THR A 8 10.333 -5.491 -2.103 1.00 0.00 N ATOM 118 CA THR A 8 9.531 -5.937 -0.973 1.00 0.00 C ATOM 119 C THR A 8 9.574 -4.890 0.121 1.00 0.00 C ATOM 120 O THR A 8 10.411 -4.928 1.023 1.00 0.00 O ATOM 121 CB THR A 8 9.992 -7.303 -0.424 1.00 0.00 C ATOM 122 OG1 THR A 8 9.370 -7.560 0.839 1.00 0.00 O ATOM 123 CG2 THR A 8 11.505 -7.351 -0.271 1.00 0.00 C ATOM 0 H THR A 8 11.143 -6.075 -2.313 1.00 0.00 H new ATOM 0 HA THR A 8 8.508 -6.068 -1.325 1.00 0.00 H new ATOM 0 HB THR A 8 9.695 -8.071 -1.138 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.667 -8.430 1.179 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.801 -8.325 0.118 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.974 -7.190 -1.242 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.826 -6.572 0.421 1.00 0.00 H new ATOM 131 N ILE A 9 8.649 -3.952 0.018 1.00 0.00 N ATOM 132 CA ILE A 9 8.571 -2.844 0.941 1.00 0.00 C ATOM 133 C ILE A 9 7.136 -2.359 1.089 1.00 0.00 C ATOM 134 O ILE A 9 6.688 -2.016 2.185 1.00 0.00 O ATOM 135 CB ILE A 9 9.469 -1.712 0.412 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.868 -1.806 1.028 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.851 -0.340 0.648 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.899 -1.570 2.524 1.00 0.00 C ATOM 0 H ILE A 9 7.933 -3.941 -0.709 1.00 0.00 H new ATOM 0 HA ILE A 9 8.911 -3.163 1.926 1.00 0.00 H new ATOM 0 HB ILE A 9 9.560 -1.836 -0.667 1.00 0.00 H new ATOM 0 HG12 ILE A 9 11.281 -2.792 0.817 1.00 0.00 H new ATOM 0 HG13 ILE A 9 11.518 -1.078 0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 9 9.517 0.431 0.260 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.890 -0.281 0.136 1.00 0.00 H new ATOM 0 HG23 ILE A 9 8.703 -0.187 1.717 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.924 -1.654 2.884 1.00 0.00 H new ATOM 0 HD12 ILE A 9 10.518 -0.573 2.743 1.00 0.00 H new ATOM 0 HD13 ILE A 9 10.277 -2.314 3.023 1.00 0.00 H new ATOM 150 N LEU A 10 6.426 -2.339 -0.026 1.00 0.00 N ATOM 151 CA LEU A 10 5.036 -1.900 -0.047 1.00 0.00 C ATOM 152 C LEU A 10 4.199 -2.774 -0.962 1.00 0.00 C ATOM 153 O LEU A 10 4.723 -3.468 -1.835 1.00 0.00 O ATOM 154 CB LEU A 10 4.938 -0.451 -0.522 1.00 0.00 C ATOM 155 CG LEU A 10 4.199 0.507 0.421 1.00 0.00 C ATOM 156 CD1 LEU A 10 2.708 0.209 0.421 1.00 0.00 C ATOM 157 CD2 LEU A 10 4.760 0.414 1.830 1.00 0.00 C ATOM 0 H LEU A 10 6.790 -2.623 -0.936 1.00 0.00 H new ATOM 0 HA LEU A 10 4.654 -1.980 0.971 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.947 -0.070 -0.680 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.437 -0.438 -1.490 1.00 0.00 H new ATOM 0 HG LEU A 10 4.349 1.525 0.060 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.199 0.898 1.095 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.313 0.330 -0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.542 -0.815 0.755 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.222 1.102 2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 10 4.644 -0.604 2.201 1.00 0.00 H new ATOM 0 HD23 LEU A 10 5.818 0.678 1.819 1.00 0.00 H new ATOM 169 N GLY A 11 2.892 -2.731 -0.754 1.00 0.00 N ATOM 170 CA GLY A 11 1.987 -3.499 -1.576 1.00 0.00 C ATOM 171 C GLY A 11 0.541 -3.124 -1.332 1.00 0.00 C ATOM 172 O GLY A 11 -0.370 -3.892 -1.640 1.00 0.00 O ATOM 0 H GLY A 11 2.442 -2.175 -0.027 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.230 -3.342 -2.627 1.00 0.00 H new ATOM 0 HA3 GLY A 11 2.125 -4.561 -1.373 1.00 0.00 H new ATOM 176 N ARG A 12 0.335 -1.932 -0.775 1.00 0.00 N ATOM 177 CA ARG A 12 -1.004 -1.437 -0.477 1.00 0.00 C ATOM 178 C ARG A 12 -1.785 -2.440 0.368 1.00 0.00 C ATOM 179 O ARG A 12 -3.016 -2.470 0.332 1.00 0.00 O ATOM 180 CB ARG A 12 -1.761 -1.139 -1.772 1.00 0.00 C ATOM 181 CG ARG A 12 -1.093 -0.084 -2.639 1.00 0.00 C ATOM 182 CD ARG A 12 -1.894 0.189 -3.902 1.00 0.00 C ATOM 183 NE ARG A 12 -1.269 1.212 -4.736 1.00 0.00 N ATOM 184 CZ ARG A 12 -1.813 1.687 -5.852 1.00 0.00 C ATOM 185 NH1 ARG A 12 -2.988 1.231 -6.268 1.00 0.00 N ATOM 186 NH2 ARG A 12 -1.183 2.618 -6.556 1.00 0.00 N ATOM 0 H ARG A 12 1.085 -1.289 -0.520 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.902 -0.515 0.095 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -1.859 -2.060 -2.346 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.770 -0.809 -1.525 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -0.983 0.839 -2.070 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.090 -0.414 -2.908 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.994 -0.733 -4.474 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.901 0.507 -3.631 1.00 0.00 H new ATOM 0 HE ARG A 12 -0.364 1.583 -4.446 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.476 0.514 -5.731 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.403 1.597 -7.125 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.279 2.971 -6.241 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -1.602 2.981 -7.412 1.00 0.00 H new