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 (180deg=0) USER MOD Single : A 4 THR OG1 : rot -73:sc= 1.38 USER MOD Single : A 5 GLN : amide:sc= -0.0874 K(o=-0.087,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.250 0.119 0.633 1.00 14.14 N ATOM 2 CA GLY A 1 1.852 -0.219 -0.643 1.00 32.31 C ATOM 3 C GLY A 1 3.267 0.307 -0.774 1.00 25.54 C ATOM 4 O GLY A 1 4.180 -0.434 -1.140 1.00 4.20 O ATOM 0 H2 GLY A 1 0.284 -0.263 0.673 1.00 14.14 H new ATOM 0 HA2 GLY A 1 1.858 -1.302 -0.763 1.00 32.31 H new ATOM 0 HA3 GLY A 1 1.241 0.187 -1.449 1.00 32.31 H new ATOM 8 N ARG A 2 3.451 1.589 -0.475 1.00 72.50 N ATOM 9 CA ARG A 2 4.765 2.213 -0.564 1.00 40.30 C ATOM 10 C ARG A 2 5.740 1.570 0.418 1.00 43.34 C ATOM 11 O ARG A 2 5.332 0.979 1.418 1.00 41.13 O ATOM 12 CB ARG A 2 4.660 3.714 -0.286 1.00 33.13 C ATOM 13 CG ARG A 2 4.139 4.517 -1.466 1.00 41.33 C ATOM 14 CD ARG A 2 3.645 5.889 -1.033 1.00 24.44 C ATOM 15 NE ARG A 2 3.223 6.703 -2.169 1.00 62.00 N ATOM 16 CZ ARG A 2 2.594 7.867 -2.046 1.00 63.50 C ATOM 17 NH1 ARG A 2 2.317 8.350 -0.843 1.00 73.11 N ATOM 18 NH2 ARG A 2 2.242 8.549 -3.128 1.00 3.41 N ATOM 0 H ARG A 2 2.706 2.215 -0.169 1.00 72.50 H new ATOM 0 HA ARG A 2 5.143 2.063 -1.575 1.00 40.30 H new ATOM 0 HB2 ARG A 2 4.002 3.871 0.569 1.00 33.13 H new ATOM 0 HB3 ARG A 2 5.643 4.093 -0.005 1.00 33.13 H new ATOM 0 HG2 ARG A 2 4.930 4.631 -2.207 1.00 41.33 H new ATOM 0 HG3 ARG A 2 3.327 3.972 -1.948 1.00 41.33 H new ATOM 0 HD2 ARG A 2 2.811 5.772 -0.341 1.00 24.44 H new ATOM 0 HD3 ARG A 2 4.438 6.405 -0.492 1.00 24.44 H new ATOM 0 HE ARG A 2 3.422 6.359 -3.109 1.00 62.00 H new ATOM 0 HH11 ARG A 2 2.587 7.828 -0.009 1.00 73.11 H new ATOM 0 HH12 ARG A 2 1.834 9.244 -0.751 1.00 73.11 H new ATOM 0 HH21 ARG A 2 2.454 8.180 -4.055 1.00 3.41 H new ATOM 0 HH22 ARG A 2 1.759 9.442 -3.033 1.00 3.41 H new ATOM 32 N CYS A 3 7.031 1.689 0.125 1.00 50.21 N ATOM 33 CA CYS A 3 8.065 1.119 0.980 1.00 42.41 C ATOM 34 C CYS A 3 9.245 2.078 1.119 1.00 32.51 C ATOM 35 O CYS A 3 9.313 3.100 0.436 1.00 10.35 O ATOM 36 CB CYS A 3 8.545 -0.218 0.413 1.00 32.43 C ATOM 37 SG CYS A 3 7.468 -1.629 0.824 1.00 11.14 S ATOM 0 H CYS A 3 7.386 2.175 -0.698 1.00 50.21 H new ATOM 0 HA CYS A 3 7.635 0.954 1.968 1.00 42.41 H new ATOM 0 HB2 CYS A 3 8.619 -0.135 -0.671 1.00 32.43 H new ATOM 0 HB3 CYS A 3 9.549 -0.420 0.787 1.00 32.43 H new ATOM 42 N THR A 4 10.173 1.739 2.008 1.00 3.14 N ATOM 43 CA THR A 4 11.350 2.568 2.238 1.00 15.35 C ATOM 44 C THR A 4 12.573 1.994 1.534 1.00 4.20 C ATOM 45 O THR A 4 13.052 0.916 1.883 1.00 31.43 O ATOM 46 CB THR A 4 11.654 2.706 3.742 1.00 3.11 C ATOM 47 OG1 THR A 4 11.661 1.415 4.361 1.00 74.10 O ATOM 48 CG2 THR A 4 10.625 3.596 4.423 1.00 24.35 C ATOM 0 H THR A 4 10.132 0.896 2.581 1.00 3.14 H new ATOM 0 HA THR A 4 11.128 3.553 1.828 1.00 15.35 H new ATOM 0 HB THR A 4 12.636 3.165 3.851 1.00 3.11 H new ATOM 0 HG1 THR A 4 10.743 1.079 4.427 1.00 74.10 H new ATOM 0 HG21 THR A 4 10.861 3.678 5.484 1.00 24.35 H new ATOM 0 HG22 THR A 4 10.644 4.587 3.969 1.00 24.35 H new ATOM 0 HG23 THR A 4 9.633 3.161 4.304 1.00 24.35 H new ATOM 56 N GLN A 5 13.075 2.722 0.542 1.00 40.33 N ATOM 57 CA GLN A 5 14.244 2.284 -0.211 1.00 61.25 C ATOM 58 C GLN A 5 15.448 2.104 0.708 1.00 52.14 C ATOM 59 O GLN A 5 16.265 1.206 0.508 1.00 71.13 O ATOM 60 CB GLN A 5 14.575 3.292 -1.313 1.00 53.13 C ATOM 61 CG GLN A 5 14.982 4.658 -0.785 1.00 54.45 C ATOM 62 CD GLN A 5 14.633 5.781 -1.743 1.00 2.25 C ATOM 63 OE1 GLN A 5 14.286 5.541 -2.899 1.00 52.12 O ATOM 64 NE2 GLN A 5 14.724 7.017 -1.264 1.00 61.33 N ATOM 0 H GLN A 5 12.691 3.618 0.241 1.00 40.33 H new ATOM 0 HA GLN A 5 14.011 1.322 -0.667 1.00 61.25 H new ATOM 0 HB2 GLN A 5 15.382 2.894 -1.928 1.00 53.13 H new ATOM 0 HB3 GLN A 5 13.707 3.406 -1.962 1.00 53.13 H new ATOM 0 HG2 GLN A 5 14.490 4.835 0.171 1.00 54.45 H new ATOM 0 HG3 GLN A 5 16.056 4.666 -0.597 1.00 54.45 H new ATOM 0 HE21 GLN A 5 15.016 7.170 -0.299 1.00 61.33 H new ATOM 0 HE22 GLN A 5 14.502 7.813 -1.862 1.00 61.33 H new ATOM 73 N ALA A 6 15.550 2.965 1.715 1.00 25.31 N ATOM 74 CA ALA A 6 16.653 2.900 2.666 1.00 64.31 C ATOM 75 C ALA A 6 16.247 2.146 3.927 1.00 30.44 C ATOM 76 O ALA A 6 15.188 1.519 3.973 1.00 23.02 O ATOM 77 CB ALA A 6 17.131 4.301 3.017 1.00 12.00 C ATOM 0 H ALA A 6 14.883 3.715 1.893 1.00 25.31 H new ATOM 0 HA ALA A 6 17.473 2.356 2.197 1.00 64.31 H new ATOM 0 HB1 ALA A 6 17.955 4.237 3.728 1.00 12.00 H new ATOM 0 HB2 ALA A 6 17.470 4.807 2.113 1.00 12.00 H new ATOM 0 HB3 ALA A 6 16.311 4.864 3.462 1.00 12.00 H new ATOM 83 N TRP A 7 17.094 2.210 4.948 1.00 63.21 N ATOM 84 CA TRP A 7 16.823 1.532 6.210 1.00 32.44 C ATOM 85 C TRP A 7 16.395 2.528 7.282 1.00 31.24 C ATOM 86 O TRP A 7 16.629 3.732 7.174 1.00 60.33 O ATOM 87 CB TRP A 7 18.060 0.762 6.676 1.00 1.42 C ATOM 88 CG TRP A 7 18.065 -0.673 6.244 1.00 40.42 C ATOM 89 CD1 TRP A 7 17.523 -1.186 5.100 1.00 12.13 C ATOM 90 CD2 TRP A 7 18.638 -1.778 6.950 1.00 62.41 C ATOM 91 NE1 TRP A 7 17.724 -2.544 5.053 1.00 64.30 N ATOM 92 CE2 TRP A 7 18.407 -2.932 6.175 1.00 21.14 C ATOM 93 CE3 TRP A 7 19.326 -1.906 8.160 1.00 60.04 C ATOM 94 CZ2 TRP A 7 18.839 -4.194 6.574 1.00 73.52 C ATOM 95 CZ3 TRP A 7 19.753 -3.160 8.554 1.00 44.33 C ATOM 96 CH2 TRP A 7 19.509 -4.290 7.763 1.00 64.23 C ATOM 0 H TRP A 7 17.974 2.725 4.926 1.00 63.21 H new ATOM 0 HA TRP A 7 16.006 0.828 6.047 1.00 32.44 H new ATOM 0 HB2 TRP A 7 18.952 1.254 6.288 1.00 1.42 H new ATOM 0 HB3 TRP A 7 18.118 0.807 7.764 1.00 1.42 H new ATOM 0 HD1 TRP A 7 17.012 -0.609 4.344 1.00 12.13 H new ATOM 0 HE1 TRP A 7 17.415 -3.163 4.304 1.00 64.30 H new ATOM 0 HE3 TRP A 7 19.520 -1.040 8.776 1.00 60.04 H new ATOM 0 HZ2 TRP A 7 18.652 -5.067 5.966 1.00 73.52 H new ATOM 0 HZ3 TRP A 7 20.284 -3.271 9.488 1.00 44.33 H new ATOM 0 HH2 TRP A 7 19.857 -5.256 8.098 1.00 64.23 H new ATOM 107 N PRO A 8 15.753 2.018 8.344 1.00 73.54 N ATOM 108 CA PRO A 8 15.468 0.586 8.484 1.00 51.44 C ATOM 109 C PRO A 8 14.415 0.105 7.491 1.00 14.25 C ATOM 110 O PRO A 8 13.696 0.896 6.880 1.00 35.14 O ATOM 111 CB PRO A 8 14.946 0.467 9.918 1.00 53.25 C ATOM 112 CG PRO A 8 14.395 1.815 10.233 1.00 21.14 C ATOM 113 CD PRO A 8 15.255 2.798 9.488 1.00 14.44 C ATOM 0 HA PRO A 8 16.347 -0.026 8.284 1.00 51.44 H new ATOM 0 HB2 PRO A 8 14.179 -0.303 9.997 1.00 53.25 H new ATOM 0 HB3 PRO A 8 15.744 0.194 10.609 1.00 53.25 H new ATOM 0 HG2 PRO A 8 13.353 1.893 9.922 1.00 21.14 H new ATOM 0 HG3 PRO A 8 14.422 2.007 11.306 1.00 21.14 H new ATOM 0 HD2 PRO A 8 14.683 3.667 9.163 1.00 14.44 H new ATOM 0 HD3 PRO A 8 16.072 3.168 10.108 1.00 14.44 H new ATOM 121 N PRO A 9 14.319 -1.222 7.326 1.00 20.51 N ATOM 122 CA PRO A 9 13.355 -1.839 6.409 1.00 2.44 C ATOM 123 C PRO A 9 11.918 -1.698 6.899 1.00 51.54 C ATOM 124 O PRO A 9 11.352 -2.631 7.468 1.00 30.13 O ATOM 125 CB PRO A 9 13.773 -3.311 6.393 1.00 35.34 C ATOM 126 CG PRO A 9 14.461 -3.524 7.697 1.00 22.11 C ATOM 127 CD PRO A 9 15.144 -2.224 8.022 1.00 61.33 C ATOM 0 HA PRO A 9 13.368 -1.368 5.426 1.00 2.44 H new ATOM 0 HB2 PRO A 9 12.909 -3.967 6.290 1.00 35.34 H new ATOM 0 HB3 PRO A 9 14.437 -3.525 5.556 1.00 35.34 H new ATOM 0 HG2 PRO A 9 13.747 -3.795 8.475 1.00 22.11 H new ATOM 0 HG3 PRO A 9 15.183 -4.338 7.629 1.00 22.11 H new ATOM 0 HD2 PRO A 9 15.174 -2.044 9.097 1.00 61.33 H new ATOM 0 HD3 PRO A 9 16.175 -2.212 7.668 1.00 61.33 H new ATOM 135 N ILE A 10 11.333 -0.526 6.673 1.00 42.04 N ATOM 136 CA ILE A 10 9.961 -0.264 7.089 1.00 22.54 C ATOM 137 C ILE A 10 9.066 0.020 5.888 1.00 45.51 C ATOM 138 O ILE A 10 9.237 1.026 5.198 1.00 73.14 O ATOM 139 CB ILE A 10 9.886 0.925 8.065 1.00 41.13 C ATOM 140 CG1 ILE A 10 8.428 1.258 8.386 1.00 33.22 C ATOM 141 CG2 ILE A 10 10.595 2.137 7.478 1.00 74.23 C ATOM 142 CD1 ILE A 10 8.265 2.159 9.590 1.00 12.11 C ATOM 0 H ILE A 10 11.788 0.257 6.204 1.00 42.04 H new ATOM 0 HA ILE A 10 9.608 -1.162 7.596 1.00 22.54 H new ATOM 0 HB ILE A 10 10.388 0.648 8.992 1.00 41.13 H new ATOM 0 HG12 ILE A 10 7.974 1.738 7.519 1.00 33.22 H new ATOM 0 HG13 ILE A 10 7.882 0.331 8.560 1.00 33.22 H new ATOM 0 HG21 ILE A 10 10.534 2.969 8.179 1.00 74.23 H new ATOM 0 HG22 ILE A 10 11.641 1.893 7.295 1.00 74.23 H new ATOM 0 HG23 ILE A 10 10.118 2.418 6.539 1.00 74.23 H new ATOM 0 HD11 ILE A 10 7.206 2.353 9.758 1.00 12.11 H new ATOM 0 HD12 ILE A 10 8.689 1.673 10.468 1.00 12.11 H new ATOM 0 HD13 ILE A 10 8.783 3.102 9.412 1.00 12.11 H new ATOM 154 N CYS A 11 8.111 -0.870 5.644 1.00 21.31 N ATOM 155 CA CYS A 11 7.187 -0.715 4.527 1.00 23.30 C ATOM 156 C CYS A 11 5.862 -0.120 4.995 1.00 24.54 C ATOM 157 O CYS A 11 5.272 -0.584 5.971 1.00 13.01 O ATOM 158 CB CYS A 11 6.942 -2.065 3.850 1.00 71.21 C ATOM 159 SG CYS A 11 8.125 -2.456 2.521 1.00 73.22 S ATOM 0 H CYS A 11 7.956 -1.707 6.205 1.00 21.31 H new ATOM 0 HA CYS A 11 7.638 -0.031 3.807 1.00 23.30 H new ATOM 0 HB2 CYS A 11 6.986 -2.851 4.604 1.00 71.21 H new ATOM 0 HB3 CYS A 11 5.933 -2.075 3.438 1.00 71.21 H new ATOM 164 N PHE A 12 5.401 0.909 4.293 1.00 60.23 N ATOM 165 CA PHE A 12 4.146 1.568 4.636 1.00 5.02 C ATOM 166 C PHE A 12 2.967 0.616 4.464 1.00 32.44 C ATOM 167 O PHE A 12 3.053 -0.402 3.776 1.00 14.41 O ATOM 168 CB PHE A 12 3.944 2.811 3.767 1.00 60.33 C ATOM 169 CG PHE A 12 4.515 4.063 4.368 1.00 25.22 C ATOM 170 CD1 PHE A 12 5.887 4.242 4.456 1.00 34.43 C ATOM 171 CD2 PHE A 12 3.681 5.061 4.846 1.00 64.30 C ATOM 172 CE1 PHE A 12 6.416 5.393 5.009 1.00 72.21 C ATOM 173 CE2 PHE A 12 4.205 6.214 5.399 1.00 13.01 C ATOM 174 CZ PHE A 12 5.573 6.380 5.482 1.00 65.22 C ATOM 0 H PHE A 12 5.877 1.305 3.483 1.00 60.23 H new ATOM 0 HA PHE A 12 4.197 1.869 5.682 1.00 5.02 H new ATOM 0 HB2 PHE A 12 4.404 2.642 2.794 1.00 60.33 H new ATOM 0 HB3 PHE A 12 2.877 2.954 3.595 1.00 60.33 H new ATOM 0 HD1 PHE A 12 6.550 3.473 4.088 1.00 34.43 H new ATOM 0 HD2 PHE A 12 2.610 4.936 4.786 1.00 64.30 H new ATOM 0 HE1 PHE A 12 7.487 5.521 5.071 1.00 72.21 H new ATOM 0 HE2 PHE A 12 3.544 6.985 5.766 1.00 13.01 H new ATOM 0 HZ PHE A 12 5.983 7.280 5.916 1.00 65.22 H new ATOM 184 N PRO A 13 1.838 0.952 5.106 1.00 75.35 N ATOM 185 CA PRO A 13 0.618 0.140 5.040 1.00 44.33 C ATOM 186 C PRO A 13 -0.034 0.185 3.662 1.00 12.33 C ATOM 187 O PRO A 13 -0.643 -0.790 3.221 1.00 1.32 O ATOM 188 CB PRO A 13 -0.294 0.786 6.085 1.00 32.13 C ATOM 189 CG PRO A 13 0.180 2.195 6.184 1.00 61.30 C ATOM 190 CD PRO A 13 1.664 2.150 5.944 1.00 72.14 C ATOM 0 HA PRO A 13 0.819 -0.915 5.224 1.00 44.33 H new ATOM 0 HB2 PRO A 13 -1.339 0.741 5.780 1.00 32.13 H new ATOM 0 HB3 PRO A 13 -0.220 0.275 7.045 1.00 32.13 H new ATOM 0 HG2 PRO A 13 -0.316 2.826 5.447 1.00 61.30 H new ATOM 0 HG3 PRO A 13 -0.044 2.614 7.165 1.00 61.30 H new ATOM 0 HD2 PRO A 13 2.017 3.049 5.438 1.00 72.14 H new ATOM 0 HD3 PRO A 13 2.220 2.071 6.878 1.00 72.14 H new ATOM 198 N ASP A 14 0.097 1.322 2.988 1.00 51.13 N ATOM 199 CA ASP A 14 -0.479 1.493 1.659 1.00 51.50 C ATOM 200 C ASP A 14 -0.060 0.355 0.734 1.00 45.41 C ATOM 201 O ASP A 14 -0.900 -0.393 0.234 1.00 33.40 O ATOM 202 CB ASP A 14 -0.051 2.836 1.063 1.00 30.44 C ATOM 203 CG ASP A 14 -0.221 2.881 -0.442 1.00 42.34 C ATOM 204 OD1 ASP A 14 0.774 2.643 -1.160 1.00 33.15 O ATOM 205 OD2 ASP A 14 -1.348 3.155 -0.904 1.00 33.41 O ATOM 0 H ASP A 14 0.597 2.139 3.340 1.00 51.13 H new ATOM 0 HA ASP A 14 -1.565 1.477 1.756 1.00 51.50 H new ATOM 0 HB2 ASP A 14 -0.638 3.635 1.516 1.00 30.44 H new ATOM 0 HB3 ASP A 14 0.993 3.026 1.314 1.00 30.44 H new TER 210 ASP A 14