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= -0.658 (180deg=-0.658) USER MOD Single : A 4 THR OG1 : rot -74:sc= 0.812 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.432 1.084 0.358 1.00 64.52 N ATOM 2 CA GLY A 1 2.270 0.174 -0.402 1.00 33.20 C ATOM 3 C GLY A 1 3.705 0.651 -0.499 1.00 23.25 C ATOM 4 O GLY A 1 4.632 -0.157 -0.563 1.00 71.33 O ATOM 0 H2 GLY A 1 0.461 0.713 0.395 1.00 64.52 H new ATOM 0 HA2 GLY A 1 2.249 -0.811 0.065 1.00 33.20 H new ATOM 0 HA3 GLY A 1 1.860 0.060 -1.405 1.00 33.20 H new ATOM 8 N ARG A 2 3.890 1.967 -0.510 1.00 24.21 N ATOM 9 CA ARG A 2 5.223 2.550 -0.602 1.00 44.05 C ATOM 10 C ARG A 2 6.117 2.045 0.527 1.00 42.53 C ATOM 11 O ARG A 2 5.649 1.792 1.637 1.00 24.02 O ATOM 12 CB ARG A 2 5.139 4.077 -0.557 1.00 64.24 C ATOM 13 CG ARG A 2 4.265 4.671 -1.649 1.00 41.24 C ATOM 14 CD ARG A 2 4.092 6.171 -1.470 1.00 2.32 C ATOM 15 NE ARG A 2 3.073 6.716 -2.363 1.00 30.31 N ATOM 16 CZ ARG A 2 1.768 6.616 -2.136 1.00 50.20 C ATOM 17 NH1 ARG A 2 1.326 5.997 -1.050 1.00 72.33 N ATOM 18 NH2 ARG A 2 0.902 7.137 -2.996 1.00 1.41 N ATOM 0 H ARG A 2 3.134 2.649 -0.456 1.00 24.21 H new ATOM 0 HA ARG A 2 5.661 2.245 -1.552 1.00 44.05 H new ATOM 0 HB2 ARG A 2 4.750 4.383 0.414 1.00 64.24 H new ATOM 0 HB3 ARG A 2 6.144 4.490 -0.642 1.00 64.24 H new ATOM 0 HG2 ARG A 2 4.710 4.469 -2.623 1.00 41.24 H new ATOM 0 HG3 ARG A 2 3.288 4.187 -1.638 1.00 41.24 H new ATOM 0 HD2 ARG A 2 3.819 6.383 -0.436 1.00 2.32 H new ATOM 0 HD3 ARG A 2 5.043 6.670 -1.658 1.00 2.32 H new ATOM 0 HE ARG A 2 3.380 7.200 -3.207 1.00 30.31 H new ATOM 0 HH11 ARG A 2 1.989 5.596 -0.386 1.00 72.33 H new ATOM 0 HH12 ARG A 2 0.323 5.922 -0.878 1.00 72.33 H new ATOM 0 HH21 ARG A 2 1.238 7.615 -3.832 1.00 1.41 H new ATOM 0 HH22 ARG A 2 -0.100 7.060 -2.821 1.00 1.41 H new ATOM 32 N CYS A 3 7.406 1.901 0.235 1.00 15.40 N ATOM 33 CA CYS A 3 8.366 1.426 1.224 1.00 15.40 C ATOM 34 C CYS A 3 9.589 2.337 1.276 1.00 52.21 C ATOM 35 O CYS A 3 9.901 3.032 0.309 1.00 44.44 O ATOM 36 CB CYS A 3 8.796 -0.006 0.901 1.00 13.20 C ATOM 37 SG CYS A 3 9.647 -0.853 2.271 1.00 60.24 S ATOM 0 H CYS A 3 7.809 2.107 -0.679 1.00 15.40 H new ATOM 0 HA CYS A 3 7.882 1.441 2.200 1.00 15.40 H new ATOM 0 HB2 CYS A 3 7.915 -0.584 0.621 1.00 13.20 H new ATOM 0 HB3 CYS A 3 9.455 0.011 0.033 1.00 13.20 H new ATOM 42 N THR A 4 10.279 2.328 2.412 1.00 13.33 N ATOM 43 CA THR A 4 11.467 3.153 2.592 1.00 53.23 C ATOM 44 C THR A 4 12.651 2.588 1.816 1.00 52.04 C ATOM 45 O THR A 4 13.112 1.481 2.091 1.00 64.15 O ATOM 46 CB THR A 4 11.851 3.269 4.079 1.00 53.41 C ATOM 47 OG1 THR A 4 11.799 1.980 4.700 1.00 1.43 O ATOM 48 CG2 THR A 4 10.917 4.226 4.806 1.00 64.04 C ATOM 0 H THR A 4 10.035 1.758 3.222 1.00 13.33 H new ATOM 0 HA THR A 4 11.224 4.144 2.209 1.00 53.23 H new ATOM 0 HB THR A 4 12.866 3.661 4.140 1.00 53.41 H new ATOM 0 HG1 THR A 4 10.864 1.718 4.831 1.00 1.43 H new ATOM 0 HG21 THR A 4 11.208 4.292 5.854 1.00 64.04 H new ATOM 0 HG22 THR A 4 10.980 5.214 4.349 1.00 64.04 H new ATOM 0 HG23 THR A 4 9.893 3.859 4.736 1.00 64.04 H new ATOM 56 N GLN A 5 13.138 3.356 0.846 1.00 33.21 N ATOM 57 CA GLN A 5 14.269 2.930 0.030 1.00 12.14 C ATOM 58 C GLN A 5 15.474 2.595 0.903 1.00 12.12 C ATOM 59 O GLN A 5 16.231 1.672 0.605 1.00 31.11 O ATOM 60 CB GLN A 5 14.640 4.022 -0.974 1.00 52.14 C ATOM 61 CG GLN A 5 15.497 3.523 -2.126 1.00 43.12 C ATOM 62 CD GLN A 5 15.333 4.359 -3.381 1.00 21.54 C ATOM 63 OE1 GLN A 5 15.718 5.527 -3.417 1.00 4.53 O ATOM 64 NE2 GLN A 5 14.759 3.762 -4.419 1.00 34.15 N ATOM 0 H GLN A 5 12.767 4.276 0.606 1.00 33.21 H new ATOM 0 HA GLN A 5 13.975 2.032 -0.513 1.00 12.14 H new ATOM 0 HB2 GLN A 5 13.726 4.461 -1.375 1.00 52.14 H new ATOM 0 HB3 GLN A 5 15.173 4.817 -0.453 1.00 52.14 H new ATOM 0 HG2 GLN A 5 16.544 3.530 -1.824 1.00 43.12 H new ATOM 0 HG3 GLN A 5 15.235 2.488 -2.347 1.00 43.12 H new ATOM 0 HE21 GLN A 5 14.455 2.791 -4.345 1.00 34.15 H new ATOM 0 HE22 GLN A 5 14.622 4.274 -5.290 1.00 34.15 H new ATOM 73 N ALA A 6 15.645 3.352 1.982 1.00 24.22 N ATOM 74 CA ALA A 6 16.757 3.134 2.899 1.00 23.01 C ATOM 75 C ALA A 6 16.316 2.328 4.116 1.00 15.42 C ATOM 76 O ALA A 6 15.211 1.785 4.145 1.00 43.11 O ATOM 77 CB ALA A 6 17.352 4.465 3.333 1.00 44.43 C ATOM 0 H ALA A 6 15.028 4.121 2.242 1.00 24.22 H new ATOM 0 HA ALA A 6 17.521 2.561 2.374 1.00 23.01 H new ATOM 0 HB1 ALA A 6 18.181 4.287 4.018 1.00 44.43 H new ATOM 0 HB2 ALA A 6 17.713 5.005 2.458 1.00 44.43 H new ATOM 0 HB3 ALA A 6 16.588 5.059 3.835 1.00 44.43 H new ATOM 83 N TRP A 7 17.184 2.255 5.118 1.00 42.00 N ATOM 84 CA TRP A 7 16.883 1.514 6.338 1.00 51.42 C ATOM 85 C TRP A 7 16.457 2.458 7.457 1.00 40.53 C ATOM 86 O TRP A 7 16.717 3.661 7.419 1.00 3.21 O ATOM 87 CB TRP A 7 18.100 0.699 6.777 1.00 31.25 C ATOM 88 CG TRP A 7 18.079 -0.714 6.279 1.00 65.51 C ATOM 89 CD1 TRP A 7 17.551 -1.160 5.101 1.00 24.51 C ATOM 90 CD2 TRP A 7 18.609 -1.866 6.945 1.00 14.02 C ATOM 91 NE1 TRP A 7 17.720 -2.520 4.995 1.00 24.00 N ATOM 92 CE2 TRP A 7 18.367 -2.977 6.113 1.00 41.51 C ATOM 93 CE3 TRP A 7 19.265 -2.067 8.163 1.00 53.24 C ATOM 94 CZ2 TRP A 7 18.758 -4.267 6.462 1.00 50.54 C ATOM 95 CZ3 TRP A 7 19.652 -3.348 8.507 1.00 13.22 C ATOM 96 CH2 TRP A 7 19.398 -4.434 7.659 1.00 23.12 C ATOM 0 H TRP A 7 18.102 2.700 5.110 1.00 42.00 H new ATOM 0 HA TRP A 7 16.057 0.835 6.127 1.00 51.42 H new ATOM 0 HB2 TRP A 7 19.005 1.189 6.419 1.00 31.25 H new ATOM 0 HB3 TRP A 7 18.150 0.692 7.866 1.00 31.25 H new ATOM 0 HD1 TRP A 7 17.071 -0.536 4.362 1.00 24.51 H new ATOM 0 HE1 TRP A 7 17.413 -3.096 4.211 1.00 24.00 H new ATOM 0 HE3 TRP A 7 19.466 -1.236 8.823 1.00 53.24 H new ATOM 0 HZ2 TRP A 7 18.563 -5.106 5.811 1.00 50.54 H new ATOM 0 HZ3 TRP A 7 20.159 -3.515 9.446 1.00 13.22 H new ATOM 0 HH2 TRP A 7 19.714 -5.423 7.957 1.00 23.12 H new ATOM 107 N PRO A 8 15.787 1.904 8.478 1.00 74.25 N ATOM 108 CA PRO A 8 15.470 0.473 8.533 1.00 45.51 C ATOM 109 C PRO A 8 14.425 0.070 7.499 1.00 52.42 C ATOM 110 O PRO A 8 13.738 0.909 6.915 1.00 1.44 O ATOM 111 CB PRO A 8 14.922 0.286 9.949 1.00 14.15 C ATOM 112 CG PRO A 8 14.393 1.626 10.331 1.00 21.42 C ATOM 113 CD PRO A 8 15.285 2.630 9.656 1.00 51.50 C ATOM 0 HA PRO A 8 16.340 -0.146 8.313 1.00 45.51 H new ATOM 0 HB2 PRO A 8 14.138 -0.471 9.973 1.00 14.15 H new ATOM 0 HB3 PRO A 8 15.703 -0.042 10.635 1.00 14.15 H new ATOM 0 HG2 PRO A 8 13.359 1.744 10.008 1.00 21.42 H new ATOM 0 HG3 PRO A 8 14.406 1.757 11.413 1.00 21.42 H new ATOM 0 HD2 PRO A 8 14.736 3.527 9.371 1.00 51.50 H new ATOM 0 HD3 PRO A 8 16.098 2.948 10.309 1.00 51.50 H new ATOM 121 N PRO A 9 14.299 -1.244 7.265 1.00 73.31 N ATOM 122 CA PRO A 9 13.338 -1.788 6.301 1.00 75.20 C ATOM 123 C PRO A 9 11.895 -1.634 6.771 1.00 40.14 C ATOM 124 O PRO A 9 11.304 -2.571 7.308 1.00 10.11 O ATOM 125 CB PRO A 9 13.717 -3.269 6.218 1.00 4.22 C ATOM 126 CG PRO A 9 14.375 -3.565 7.522 1.00 50.41 C ATOM 127 CD PRO A 9 15.084 -2.301 7.924 1.00 63.10 C ATOM 0 HA PRO A 9 13.383 -1.268 5.344 1.00 75.20 H new ATOM 0 HB2 PRO A 9 12.837 -3.895 6.067 1.00 4.22 H new ATOM 0 HB3 PRO A 9 14.391 -3.459 5.382 1.00 4.22 H new ATOM 0 HG2 PRO A 9 13.640 -3.856 8.273 1.00 50.41 H new ATOM 0 HG3 PRO A 9 15.077 -4.393 7.426 1.00 50.41 H new ATOM 0 HD2 PRO A 9 15.098 -2.175 9.007 1.00 63.10 H new ATOM 0 HD3 PRO A 9 16.121 -2.299 7.590 1.00 63.10 H new ATOM 135 N ILE A 10 11.334 -0.447 6.564 1.00 23.10 N ATOM 136 CA ILE A 10 9.960 -0.172 6.965 1.00 3.22 C ATOM 137 C ILE A 10 9.090 0.158 5.757 1.00 44.10 C ATOM 138 O ILE A 10 9.384 1.085 5.002 1.00 52.35 O ATOM 139 CB ILE A 10 9.890 0.995 7.968 1.00 33.44 C ATOM 140 CG1 ILE A 10 8.435 1.285 8.345 1.00 63.21 C ATOM 141 CG2 ILE A 10 10.549 2.235 7.385 1.00 2.42 C ATOM 142 CD1 ILE A 10 8.279 1.913 9.712 1.00 30.11 C ATOM 0 H ILE A 10 11.810 0.339 6.121 1.00 23.10 H new ATOM 0 HA ILE A 10 9.584 -1.076 7.444 1.00 3.22 H new ATOM 0 HB ILE A 10 10.430 0.712 8.871 1.00 33.44 H new ATOM 0 HG12 ILE A 10 8.000 1.948 7.598 1.00 63.21 H new ATOM 0 HG13 ILE A 10 7.868 0.355 8.315 1.00 63.21 H new ATOM 0 HG21 ILE A 10 10.491 3.051 8.106 1.00 2.42 H new ATOM 0 HG22 ILE A 10 11.594 2.021 7.162 1.00 2.42 H new ATOM 0 HG23 ILE A 10 10.034 2.524 6.468 1.00 2.42 H new ATOM 0 HD11 ILE A 10 7.222 2.091 9.912 1.00 30.11 H new ATOM 0 HD12 ILE A 10 8.684 1.242 10.469 1.00 30.11 H new ATOM 0 HD13 ILE A 10 8.818 2.860 9.741 1.00 30.11 H new ATOM 154 N CYS A 11 8.018 -0.606 5.581 1.00 55.20 N ATOM 155 CA CYS A 11 7.103 -0.395 4.466 1.00 54.13 C ATOM 156 C CYS A 11 5.735 0.063 4.963 1.00 34.44 C ATOM 157 O CYS A 11 5.225 -0.443 5.964 1.00 50.42 O ATOM 158 CB CYS A 11 6.957 -1.680 3.649 1.00 74.14 C ATOM 159 SG CYS A 11 8.526 -2.316 2.977 1.00 72.25 S ATOM 0 H CYS A 11 7.761 -1.378 6.197 1.00 55.20 H new ATOM 0 HA CYS A 11 7.519 0.387 3.830 1.00 54.13 H new ATOM 0 HB2 CYS A 11 6.505 -2.448 4.277 1.00 74.14 H new ATOM 0 HB3 CYS A 11 6.268 -1.497 2.824 1.00 74.14 H new ATOM 164 N PHE A 12 5.145 1.022 4.258 1.00 40.21 N ATOM 165 CA PHE A 12 3.836 1.549 4.628 1.00 65.14 C ATOM 166 C PHE A 12 2.727 0.583 4.222 1.00 20.24 C ATOM 167 O PHE A 12 2.908 -0.289 3.372 1.00 22.13 O ATOM 168 CB PHE A 12 3.607 2.911 3.970 1.00 2.30 C ATOM 169 CG PHE A 12 4.141 4.062 4.774 1.00 41.32 C ATOM 170 CD1 PHE A 12 3.767 4.234 6.097 1.00 74.43 C ATOM 171 CD2 PHE A 12 5.017 4.973 4.206 1.00 3.41 C ATOM 172 CE1 PHE A 12 4.256 5.292 6.839 1.00 24.53 C ATOM 173 CE2 PHE A 12 5.511 6.033 4.944 1.00 73.22 C ATOM 174 CZ PHE A 12 5.129 6.193 6.262 1.00 72.14 C ATOM 0 H PHE A 12 5.552 1.451 3.427 1.00 40.21 H new ATOM 0 HA PHE A 12 3.812 1.668 5.711 1.00 65.14 H new ATOM 0 HB2 PHE A 12 4.079 2.915 2.987 1.00 2.30 H new ATOM 0 HB3 PHE A 12 2.538 3.054 3.811 1.00 2.30 H new ATOM 0 HD1 PHE A 12 3.085 3.532 6.554 1.00 74.43 H new ATOM 0 HD2 PHE A 12 5.317 4.854 3.175 1.00 3.41 H new ATOM 0 HE1 PHE A 12 3.956 5.414 7.869 1.00 24.53 H new ATOM 0 HE2 PHE A 12 6.195 6.735 4.490 1.00 73.22 H new ATOM 0 HZ PHE A 12 5.512 7.021 6.840 1.00 72.14 H new ATOM 184 N PRO A 13 1.550 0.740 4.845 1.00 34.15 N ATOM 185 CA PRO A 13 0.387 -0.109 4.567 1.00 42.42 C ATOM 186 C PRO A 13 -0.200 0.148 3.183 1.00 4.30 C ATOM 187 O PRO A 13 -0.710 -0.766 2.535 1.00 0.14 O ATOM 188 CB PRO A 13 -0.613 0.292 5.654 1.00 21.44 C ATOM 189 CG PRO A 13 -0.231 1.683 6.027 1.00 71.32 C ATOM 190 CD PRO A 13 1.262 1.758 5.869 1.00 4.45 C ATOM 0 HA PRO A 13 0.644 -1.168 4.575 1.00 42.42 H new ATOM 0 HB2 PRO A 13 -1.638 0.249 5.285 1.00 21.44 H new ATOM 0 HB3 PRO A 13 -0.555 -0.378 6.512 1.00 21.44 H new ATOM 0 HG2 PRO A 13 -0.728 2.410 5.385 1.00 71.32 H new ATOM 0 HG3 PRO A 13 -0.527 1.908 7.052 1.00 71.32 H new ATOM 0 HD2 PRO A 13 1.583 2.750 5.550 1.00 4.45 H new ATOM 0 HD3 PRO A 13 1.776 1.542 6.806 1.00 4.45 H new ATOM 198 N ASP A 14 -0.123 1.397 2.736 1.00 73.33 N ATOM 199 CA ASP A 14 -0.646 1.773 1.427 1.00 3.43 C ATOM 200 C ASP A 14 0.090 1.033 0.315 1.00 72.13 C ATOM 201 O ASP A 14 -0.510 0.647 -0.690 1.00 11.23 O ATOM 202 CB ASP A 14 -0.522 3.284 1.220 1.00 24.34 C ATOM 203 CG ASP A 14 0.824 3.821 1.668 1.00 73.30 C ATOM 204 OD1 ASP A 14 1.785 3.750 0.874 1.00 41.32 O ATOM 205 OD2 ASP A 14 0.915 4.312 2.812 1.00 11.21 O ATOM 0 H ASP A 14 0.296 2.165 3.260 1.00 73.33 H new ATOM 0 HA ASP A 14 -1.699 1.494 1.390 1.00 3.43 H new ATOM 0 HB2 ASP A 14 -0.670 3.517 0.166 1.00 24.34 H new ATOM 0 HB3 ASP A 14 -1.314 3.790 1.772 1.00 24.34 H new TER 210 ASP A 14