USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 14 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.997 (180deg=-0.997) USER MOD Single : A 4 THR OG1 : rot -69:sc= 0.457 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.109 0.996 0.828 1.00 43.05 N ATOM 2 CA GLY A 1 1.856 -0.085 0.211 1.00 31.12 C ATOM 3 C GLY A 1 3.300 0.288 -0.059 1.00 21.11 C ATOM 4 O GLY A 1 4.188 -0.564 -0.011 1.00 34.03 O ATOM 0 H2 GLY A 1 0.128 0.691 0.992 1.00 43.05 H new ATOM 0 HA2 GLY A 1 1.825 -0.960 0.860 1.00 31.12 H new ATOM 0 HA3 GLY A 1 1.375 -0.366 -0.726 1.00 31.12 H new ATOM 8 N ARG A 2 3.536 1.564 -0.345 1.00 64.15 N ATOM 9 CA ARG A 2 4.883 2.047 -0.627 1.00 72.03 C ATOM 10 C ARG A 2 5.851 1.636 0.478 1.00 35.34 C ATOM 11 O ARG A 2 5.446 1.404 1.618 1.00 12.42 O ATOM 12 CB ARG A 2 4.880 3.569 -0.777 1.00 43.44 C ATOM 13 CG ARG A 2 4.768 4.039 -2.219 1.00 12.14 C ATOM 14 CD ARG A 2 3.316 4.224 -2.632 1.00 43.25 C ATOM 15 NE ARG A 2 3.195 4.667 -4.019 1.00 33.31 N ATOM 16 CZ ARG A 2 2.049 5.051 -4.570 1.00 13.02 C ATOM 17 NH1 ARG A 2 0.932 5.047 -3.855 1.00 52.54 N ATOM 18 NH2 ARG A 2 2.018 5.440 -5.838 1.00 4.50 N ATOM 0 H ARG A 2 2.813 2.282 -0.388 1.00 64.15 H new ATOM 0 HA ARG A 2 5.215 1.597 -1.562 1.00 72.03 H new ATOM 0 HB2 ARG A 2 4.049 3.980 -0.204 1.00 43.44 H new ATOM 0 HB3 ARG A 2 5.796 3.970 -0.343 1.00 43.44 H new ATOM 0 HG2 ARG A 2 5.305 4.980 -2.339 1.00 12.14 H new ATOM 0 HG3 ARG A 2 5.245 3.314 -2.878 1.00 12.14 H new ATOM 0 HD2 ARG A 2 2.780 3.284 -2.503 1.00 43.25 H new ATOM 0 HD3 ARG A 2 2.842 4.954 -1.975 1.00 43.25 H new ATOM 0 HE ARG A 2 4.036 4.682 -4.596 1.00 33.31 H new ATOM 0 HH11 ARG A 2 0.952 4.749 -2.880 1.00 52.54 H new ATOM 0 HH12 ARG A 2 0.053 5.342 -4.280 1.00 52.54 H new ATOM 0 HH21 ARG A 2 2.875 5.444 -6.391 1.00 4.50 H new ATOM 0 HH22 ARG A 2 1.137 5.735 -6.260 1.00 4.50 H new ATOM 32 N CYS A 3 7.131 1.546 0.134 1.00 73.10 N ATOM 33 CA CYS A 3 8.157 1.162 1.096 1.00 72.23 C ATOM 34 C CYS A 3 9.279 2.195 1.136 1.00 51.21 C ATOM 35 O CYS A 3 9.337 3.099 0.301 1.00 62.41 O ATOM 36 CB CYS A 3 8.727 -0.213 0.742 1.00 24.25 C ATOM 37 SG CYS A 3 8.772 -1.381 2.140 1.00 45.20 S ATOM 0 H CYS A 3 7.483 1.734 -0.805 1.00 73.10 H new ATOM 0 HA CYS A 3 7.696 1.114 2.083 1.00 72.23 H new ATOM 0 HB2 CYS A 3 8.130 -0.646 -0.061 1.00 24.25 H new ATOM 0 HB3 CYS A 3 9.738 -0.087 0.355 1.00 24.25 H new ATOM 42 N THR A 4 10.170 2.056 2.113 1.00 73.10 N ATOM 43 CA THR A 4 11.289 2.977 2.263 1.00 23.45 C ATOM 44 C THR A 4 12.488 2.524 1.438 1.00 62.11 C ATOM 45 O THR A 4 12.506 1.412 0.911 1.00 34.45 O ATOM 46 CB THR A 4 11.715 3.107 3.738 1.00 65.40 C ATOM 47 OG1 THR A 4 11.539 1.855 4.411 1.00 1.11 O ATOM 48 CG2 THR A 4 10.906 4.185 4.442 1.00 2.30 C ATOM 0 H THR A 4 10.138 1.314 2.812 1.00 73.10 H new ATOM 0 HA THR A 4 10.950 3.948 1.903 1.00 23.45 H new ATOM 0 HB THR A 4 12.768 3.389 3.766 1.00 65.40 H new ATOM 0 HG1 THR A 4 10.582 1.665 4.503 1.00 1.11 H new ATOM 0 HG21 THR A 4 11.225 4.258 5.482 1.00 2.30 H new ATOM 0 HG22 THR A 4 11.065 5.142 3.945 1.00 2.30 H new ATOM 0 HG23 THR A 4 9.847 3.928 4.404 1.00 2.30 H new ATOM 56 N GLN A 5 13.488 3.392 1.330 1.00 44.41 N ATOM 57 CA GLN A 5 14.692 3.080 0.568 1.00 54.33 C ATOM 58 C GLN A 5 15.851 2.735 1.497 1.00 14.30 C ATOM 59 O GLN A 5 16.676 1.878 1.184 1.00 33.31 O ATOM 60 CB GLN A 5 15.074 4.260 -0.328 1.00 0.24 C ATOM 61 CG GLN A 5 15.455 5.512 0.446 1.00 40.32 C ATOM 62 CD GLN A 5 15.511 6.746 -0.433 1.00 3.42 C ATOM 63 OE1 GLN A 5 16.225 6.776 -1.436 1.00 52.40 O ATOM 64 NE2 GLN A 5 14.757 7.774 -0.060 1.00 21.30 N ATOM 0 H GLN A 5 13.489 4.317 1.760 1.00 44.41 H new ATOM 0 HA GLN A 5 14.481 2.212 -0.057 1.00 54.33 H new ATOM 0 HB2 GLN A 5 15.910 3.967 -0.964 1.00 0.24 H new ATOM 0 HB3 GLN A 5 14.237 4.491 -0.987 1.00 0.24 H new ATOM 0 HG2 GLN A 5 14.733 5.673 1.247 1.00 40.32 H new ATOM 0 HG3 GLN A 5 16.426 5.362 0.917 1.00 40.32 H new ATOM 0 HE21 GLN A 5 14.180 7.706 0.779 1.00 21.30 H new ATOM 0 HE22 GLN A 5 14.755 8.632 -0.612 1.00 21.30 H new ATOM 73 N ALA A 6 15.906 3.410 2.641 1.00 62.31 N ATOM 74 CA ALA A 6 16.963 3.173 3.616 1.00 1.24 C ATOM 75 C ALA A 6 16.495 2.224 4.714 1.00 15.23 C ATOM 76 O ALA A 6 15.378 1.708 4.666 1.00 10.04 O ATOM 77 CB ALA A 6 17.430 4.490 4.218 1.00 1.24 C ATOM 0 H ALA A 6 15.231 4.124 2.915 1.00 62.31 H new ATOM 0 HA ALA A 6 17.801 2.704 3.100 1.00 1.24 H new ATOM 0 HB1 ALA A 6 18.220 4.298 4.945 1.00 1.24 H new ATOM 0 HB2 ALA A 6 17.813 5.136 3.428 1.00 1.24 H new ATOM 0 HB3 ALA A 6 16.592 4.981 4.714 1.00 1.24 H new ATOM 83 N TRP A 7 17.354 1.998 5.701 1.00 42.40 N ATOM 84 CA TRP A 7 17.028 1.110 6.811 1.00 54.13 C ATOM 85 C TRP A 7 16.717 1.907 8.073 1.00 45.21 C ATOM 86 O TRP A 7 17.110 3.065 8.216 1.00 13.43 O ATOM 87 CB TRP A 7 18.183 0.143 7.074 1.00 2.42 C ATOM 88 CG TRP A 7 18.189 -1.040 6.154 1.00 2.13 C ATOM 89 CD1 TRP A 7 17.118 -1.570 5.493 1.00 11.35 C ATOM 90 CD2 TRP A 7 19.321 -1.841 5.796 1.00 54.23 C ATOM 91 NE1 TRP A 7 17.515 -2.652 4.746 1.00 42.25 N ATOM 92 CE2 TRP A 7 18.862 -2.838 4.913 1.00 32.21 C ATOM 93 CE3 TRP A 7 20.676 -1.811 6.132 1.00 25.34 C ATOM 94 CZ2 TRP A 7 19.712 -3.796 4.366 1.00 13.20 C ATOM 95 CZ3 TRP A 7 21.519 -2.762 5.589 1.00 74.52 C ATOM 96 CH2 TRP A 7 21.034 -3.743 4.713 1.00 24.30 C ATOM 0 H TRP A 7 18.282 2.418 5.756 1.00 42.40 H new ATOM 0 HA TRP A 7 16.141 0.538 6.538 1.00 54.13 H new ATOM 0 HB2 TRP A 7 19.127 0.679 6.971 1.00 2.42 H new ATOM 0 HB3 TRP A 7 18.126 -0.208 8.105 1.00 2.42 H new ATOM 0 HD1 TRP A 7 16.107 -1.194 5.549 1.00 11.35 H new ATOM 0 HE1 TRP A 7 16.906 -3.224 4.162 1.00 42.25 H new ATOM 0 HE3 TRP A 7 21.059 -1.058 6.805 1.00 25.34 H new ATOM 0 HZ2 TRP A 7 19.341 -4.554 3.692 1.00 13.20 H new ATOM 0 HZ3 TRP A 7 22.568 -2.749 5.844 1.00 74.52 H new ATOM 0 HH2 TRP A 7 21.718 -4.472 4.304 1.00 24.30 H new ATOM 107 N PRO A 8 15.997 1.275 9.011 1.00 11.22 N ATOM 108 CA PRO A 8 15.524 -0.103 8.851 1.00 30.13 C ATOM 109 C PRO A 8 14.432 -0.222 7.793 1.00 25.42 C ATOM 110 O PRO A 8 13.834 0.767 7.370 1.00 32.21 O ATOM 111 CB PRO A 8 14.968 -0.450 10.235 1.00 71.04 C ATOM 112 CG PRO A 8 14.595 0.862 10.833 1.00 55.32 C ATOM 113 CD PRO A 8 15.588 1.858 10.300 1.00 32.33 C ATOM 0 HA PRO A 8 16.318 -0.770 8.516 1.00 30.13 H new ATOM 0 HB2 PRO A 8 14.104 -1.111 10.160 1.00 71.04 H new ATOM 0 HB3 PRO A 8 15.712 -0.965 10.843 1.00 71.04 H new ATOM 0 HG2 PRO A 8 13.577 1.141 10.559 1.00 55.32 H new ATOM 0 HG3 PRO A 8 14.631 0.819 11.922 1.00 55.32 H new ATOM 0 HD2 PRO A 8 15.140 2.843 10.171 1.00 32.33 H new ATOM 0 HD3 PRO A 8 16.436 1.979 10.973 1.00 32.33 H new ATOM 121 N PRO A 9 14.165 -1.461 7.354 1.00 24.44 N ATOM 122 CA PRO A 9 13.144 -1.739 6.341 1.00 74.13 C ATOM 123 C PRO A 9 11.730 -1.515 6.866 1.00 52.30 C ATOM 124 O PRO A 9 11.167 -2.373 7.547 1.00 4.41 O ATOM 125 CB PRO A 9 13.363 -3.218 6.011 1.00 3.24 C ATOM 126 CG PRO A 9 13.997 -3.788 7.233 1.00 11.12 C ATOM 127 CD PRO A 9 14.840 -2.687 7.815 1.00 51.23 C ATOM 0 HA PRO A 9 13.236 -1.078 5.479 1.00 74.13 H new ATOM 0 HB2 PRO A 9 12.421 -3.717 5.784 1.00 3.24 H new ATOM 0 HB3 PRO A 9 14.005 -3.338 5.139 1.00 3.24 H new ATOM 0 HG2 PRO A 9 13.242 -4.119 7.946 1.00 11.12 H new ATOM 0 HG3 PRO A 9 14.607 -4.657 6.987 1.00 11.12 H new ATOM 0 HD2 PRO A 9 14.876 -2.741 8.903 1.00 51.23 H new ATOM 0 HD3 PRO A 9 15.869 -2.738 7.459 1.00 51.23 H new ATOM 135 N ILE A 10 11.161 -0.358 6.545 1.00 40.41 N ATOM 136 CA ILE A 10 9.812 -0.022 6.984 1.00 61.23 C ATOM 137 C ILE A 10 8.876 0.160 5.794 1.00 43.15 C ATOM 138 O ILE A 10 9.162 0.932 4.878 1.00 52.32 O ATOM 139 CB ILE A 10 9.799 1.262 7.834 1.00 65.13 C ATOM 140 CG1 ILE A 10 8.369 1.608 8.253 1.00 42.34 C ATOM 141 CG2 ILE A 10 10.425 2.414 7.062 1.00 51.21 C ATOM 142 CD1 ILE A 10 8.295 2.463 9.498 1.00 13.51 C ATOM 0 H ILE A 10 11.613 0.363 5.982 1.00 40.41 H new ATOM 0 HA ILE A 10 9.463 -0.855 7.594 1.00 61.23 H new ATOM 0 HB ILE A 10 10.389 1.091 8.734 1.00 65.13 H new ATOM 0 HG12 ILE A 10 7.875 2.130 7.434 1.00 42.34 H new ATOM 0 HG13 ILE A 10 7.815 0.685 8.423 1.00 42.34 H new ATOM 0 HG21 ILE A 10 10.409 3.315 7.676 1.00 51.21 H new ATOM 0 HG22 ILE A 10 11.456 2.165 6.810 1.00 51.21 H new ATOM 0 HG23 ILE A 10 9.860 2.588 6.147 1.00 51.21 H new ATOM 0 HD11 ILE A 10 7.252 2.669 9.736 1.00 13.51 H new ATOM 0 HD12 ILE A 10 8.760 1.935 10.330 1.00 13.51 H new ATOM 0 HD13 ILE A 10 8.820 3.402 9.326 1.00 13.51 H new ATOM 154 N CYS A 11 7.756 -0.554 5.814 1.00 62.53 N ATOM 155 CA CYS A 11 6.776 -0.472 4.738 1.00 42.54 C ATOM 156 C CYS A 11 5.483 0.174 5.228 1.00 43.11 C ATOM 157 O CYS A 11 4.979 -0.158 6.301 1.00 52.12 O ATOM 158 CB CYS A 11 6.483 -1.865 4.178 1.00 31.01 C ATOM 159 SG CYS A 11 6.853 -2.047 2.404 1.00 43.13 S ATOM 0 H CYS A 11 7.504 -1.197 6.565 1.00 62.53 H new ATOM 0 HA CYS A 11 7.195 0.149 3.946 1.00 42.54 H new ATOM 0 HB2 CYS A 11 7.064 -2.599 4.736 1.00 31.01 H new ATOM 0 HB3 CYS A 11 5.431 -2.098 4.344 1.00 31.01 H new ATOM 164 N PHE A 12 4.952 1.098 4.434 1.00 1.23 N ATOM 165 CA PHE A 12 3.719 1.791 4.787 1.00 15.40 C ATOM 166 C PHE A 12 2.510 0.880 4.599 1.00 35.41 C ATOM 167 O PHE A 12 2.562 -0.125 3.889 1.00 51.42 O ATOM 168 CB PHE A 12 3.557 3.053 3.937 1.00 12.41 C ATOM 169 CG PHE A 12 4.234 4.260 4.521 1.00 0.20 C ATOM 170 CD1 PHE A 12 5.142 4.992 3.772 1.00 31.44 C ATOM 171 CD2 PHE A 12 3.963 4.663 5.819 1.00 61.21 C ATOM 172 CE1 PHE A 12 5.767 6.103 4.307 1.00 74.15 C ATOM 173 CE2 PHE A 12 4.584 5.773 6.358 1.00 3.42 C ATOM 174 CZ PHE A 12 5.488 6.494 5.602 1.00 61.44 C ATOM 0 H PHE A 12 5.356 1.384 3.542 1.00 1.23 H new ATOM 0 HA PHE A 12 3.779 2.074 5.838 1.00 15.40 H new ATOM 0 HB2 PHE A 12 3.961 2.866 2.942 1.00 12.41 H new ATOM 0 HB3 PHE A 12 2.495 3.265 3.815 1.00 12.41 H new ATOM 0 HD1 PHE A 12 5.364 4.691 2.759 1.00 31.44 H new ATOM 0 HD2 PHE A 12 3.258 4.103 6.416 1.00 61.21 H new ATOM 0 HE1 PHE A 12 6.473 6.665 3.713 1.00 74.15 H new ATOM 0 HE2 PHE A 12 4.363 6.077 7.370 1.00 3.42 H new ATOM 0 HZ PHE A 12 5.975 7.361 6.023 1.00 61.44 H new ATOM 184 N PRO A 13 1.393 1.236 5.251 1.00 1.44 N ATOM 185 CA PRO A 13 0.149 0.464 5.173 1.00 43.55 C ATOM 186 C PRO A 13 -0.506 0.559 3.799 1.00 43.32 C ATOM 187 O PRO A 13 -1.142 -0.388 3.337 1.00 23.31 O ATOM 188 CB PRO A 13 -0.740 1.115 6.235 1.00 1.20 C ATOM 189 CG PRO A 13 -0.222 2.506 6.362 1.00 11.32 C ATOM 190 CD PRO A 13 1.259 2.421 6.116 1.00 52.04 C ATOM 0 HA PRO A 13 0.319 -0.601 5.334 1.00 43.55 H new ATOM 0 HB2 PRO A 13 -1.787 1.109 5.933 1.00 1.20 H new ATOM 0 HB3 PRO A 13 -0.679 0.582 7.184 1.00 1.20 H new ATOM 0 HG2 PRO A 13 -0.700 3.168 5.640 1.00 11.32 H new ATOM 0 HG3 PRO A 13 -0.430 2.911 7.352 1.00 11.32 H new ATOM 0 HD2 PRO A 13 1.638 3.319 5.629 1.00 52.04 H new ATOM 0 HD3 PRO A 13 1.815 2.305 7.046 1.00 52.04 H new ATOM 198 N ASP A 14 -0.346 1.708 3.150 1.00 22.34 N ATOM 199 CA ASP A 14 -0.921 1.926 1.828 1.00 63.50 C ATOM 200 C ASP A 14 -0.237 1.045 0.787 1.00 51.05 C ATOM 201 O ASP A 14 -0.855 0.639 -0.199 1.00 24.32 O ATOM 202 CB ASP A 14 -0.796 3.397 1.431 1.00 54.25 C ATOM 203 CG ASP A 14 0.644 3.869 1.400 1.00 1.13 C ATOM 204 OD1 ASP A 14 1.307 3.685 0.358 1.00 43.31 O ATOM 205 OD2 ASP A 14 1.108 4.423 2.419 1.00 70.13 O ATOM 0 H ASP A 14 0.177 2.502 3.518 1.00 22.34 H new ATOM 0 HA ASP A 14 -1.977 1.657 1.868 1.00 63.50 H new ATOM 0 HB2 ASP A 14 -1.245 3.544 0.449 1.00 54.25 H new ATOM 0 HB3 ASP A 14 -1.361 4.009 2.134 1.00 54.25 H new TER 210 ASP A 14