USER MOD reduce.3.24.130724 H: found=0, std=0, add=115, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 115 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 9 ASP CG :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 9 ASP CG :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc=-0.00901 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.880 20.771 26.573 1.00 0.00 N ATOM 2 CA GLY A 1 20.977 20.716 25.627 1.00 0.00 C ATOM 3 C GLY A 1 21.494 22.055 25.121 1.00 0.00 C ATOM 4 O GLY A 1 21.182 23.114 25.658 1.00 0.00 O ATOM 0 H2 GLY A 1 19.610 19.805 26.849 1.00 0.00 H new ATOM 0 HA2 GLY A 1 21.805 20.183 26.093 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.660 20.124 24.768 1.00 0.00 H new ATOM 8 N LEU A 2 22.362 21.969 24.110 1.00 0.00 N ATOM 9 CA LEU A 2 22.935 23.121 23.443 1.00 0.00 C ATOM 10 C LEU A 2 23.496 22.918 22.042 1.00 0.00 C ATOM 11 O LEU A 2 24.011 23.851 21.431 1.00 0.00 O ATOM 12 CB LEU A 2 24.010 23.769 24.311 1.00 0.00 C ATOM 13 CG LEU A 2 25.200 22.857 24.596 1.00 0.00 C ATOM 14 CD1 LEU A 2 26.478 23.687 24.669 1.00 0.00 C ATOM 15 CD2 LEU A 2 25.053 22.169 25.950 1.00 0.00 C ATOM 0 H LEU A 2 22.686 21.079 23.732 1.00 0.00 H new ATOM 0 HA LEU A 2 22.067 23.766 23.303 1.00 0.00 H new ATOM 0 HB2 LEU A 2 24.366 24.673 23.818 1.00 0.00 H new ATOM 0 HB3 LEU A 2 23.564 24.076 25.257 1.00 0.00 H new ATOM 0 HG LEU A 2 25.241 22.118 23.796 1.00 0.00 H new ATOM 0 HD11 LEU A 2 27.326 23.033 24.873 1.00 0.00 H new ATOM 0 HD12 LEU A 2 26.634 24.199 23.719 1.00 0.00 H new ATOM 0 HD13 LEU A 2 26.388 24.424 25.467 1.00 0.00 H new ATOM 0 HD21 LEU A 2 25.915 21.526 26.127 1.00 0.00 H new ATOM 0 HD22 LEU A 2 24.995 22.922 26.736 1.00 0.00 H new ATOM 0 HD23 LEU A 2 24.144 21.568 25.956 1.00 0.00 H new ATOM 27 N SER A 3 23.487 21.712 21.470 1.00 0.00 N ATOM 28 CA SER A 3 24.098 21.459 20.180 1.00 0.00 C ATOM 29 C SER A 3 23.420 20.359 19.377 1.00 0.00 C ATOM 30 O SER A 3 22.525 19.687 19.887 1.00 0.00 O ATOM 31 CB SER A 3 25.572 21.102 20.354 1.00 0.00 C ATOM 32 OG SER A 3 26.286 22.088 21.066 1.00 0.00 O ATOM 0 H SER A 3 23.055 20.891 21.893 1.00 0.00 H new ATOM 0 HA SER A 3 23.982 22.385 19.617 1.00 0.00 H new ATOM 0 HB2 SER A 3 25.652 20.150 20.879 1.00 0.00 H new ATOM 0 HB3 SER A 3 26.028 20.965 19.373 1.00 0.00 H new ATOM 0 HG SER A 3 27.223 21.814 21.153 1.00 0.00 H new ATOM 38 N GLN A 4 23.724 20.209 18.086 1.00 0.00 N ATOM 39 CA GLN A 4 23.099 19.235 17.214 1.00 0.00 C ATOM 40 C GLN A 4 23.337 17.804 17.677 1.00 0.00 C ATOM 41 O GLN A 4 24.432 17.448 18.106 1.00 0.00 O ATOM 42 CB GLN A 4 23.684 19.387 15.814 1.00 0.00 C ATOM 43 CG GLN A 4 23.095 20.615 15.126 1.00 0.00 C ATOM 44 CD GLN A 4 23.958 21.032 13.944 1.00 0.00 C ATOM 45 OE1 GLN A 4 23.967 20.367 12.910 1.00 0.00 O ATOM 46 NE2 GLN A 4 24.677 22.156 13.983 1.00 0.00 N ATOM 0 H GLN A 4 24.428 20.778 17.616 1.00 0.00 H new ATOM 0 HA GLN A 4 22.025 19.421 17.228 1.00 0.00 H new ATOM 0 HB2 GLN A 4 24.768 19.480 15.873 1.00 0.00 H new ATOM 0 HB3 GLN A 4 23.472 18.495 15.225 1.00 0.00 H new ATOM 0 HG2 GLN A 4 22.083 20.397 14.785 1.00 0.00 H new ATOM 0 HG3 GLN A 4 23.022 21.437 15.838 1.00 0.00 H new ATOM 0 HE21 GLN A 4 24.687 22.726 14.829 1.00 0.00 H new ATOM 0 HE22 GLN A 4 25.217 22.445 13.167 1.00 0.00 H new ATOM 55 N GLY A 5 22.310 16.953 17.617 1.00 0.00 N ATOM 56 CA GLY A 5 22.298 15.650 18.251 1.00 0.00 C ATOM 57 C GLY A 5 20.993 14.885 18.075 1.00 0.00 C ATOM 58 O GLY A 5 20.358 15.004 17.029 1.00 0.00 O ATOM 0 H GLY A 5 21.449 17.164 17.113 1.00 0.00 H new ATOM 0 HA2 GLY A 5 23.114 15.053 17.845 1.00 0.00 H new ATOM 0 HA3 GLY A 5 22.493 15.774 19.316 1.00 0.00 H new ATOM 62 N VAL A 6 20.689 13.999 19.027 1.00 0.00 N ATOM 63 CA VAL A 6 19.638 13.004 18.955 1.00 0.00 C ATOM 64 C VAL A 6 18.656 13.087 20.115 1.00 0.00 C ATOM 65 O VAL A 6 17.509 12.670 19.976 1.00 0.00 O ATOM 66 CB VAL A 6 20.245 11.613 18.796 1.00 0.00 C ATOM 67 CG1 VAL A 6 19.203 10.501 18.714 1.00 0.00 C ATOM 68 CG2 VAL A 6 21.061 11.498 17.512 1.00 0.00 C ATOM 0 H VAL A 6 21.200 13.962 19.909 1.00 0.00 H new ATOM 0 HA VAL A 6 19.040 13.217 18.069 1.00 0.00 H new ATOM 0 HB VAL A 6 20.860 11.492 19.688 1.00 0.00 H new ATOM 0 HG11 VAL A 6 19.705 9.540 18.602 1.00 0.00 H new ATOM 0 HG12 VAL A 6 18.606 10.494 19.626 1.00 0.00 H new ATOM 0 HG13 VAL A 6 18.553 10.674 17.856 1.00 0.00 H new ATOM 0 HG21 VAL A 6 21.477 10.494 17.434 1.00 0.00 H new ATOM 0 HG22 VAL A 6 20.418 11.692 16.654 1.00 0.00 H new ATOM 0 HG23 VAL A 6 21.872 12.226 17.530 1.00 0.00 H new ATOM 78 N GLU A 7 19.045 13.707 21.232 1.00 0.00 N ATOM 79 CA GLU A 7 18.195 13.997 22.370 1.00 0.00 C ATOM 80 C GLU A 7 17.839 15.476 22.425 1.00 0.00 C ATOM 81 O GLU A 7 18.622 16.201 23.036 1.00 0.00 O ATOM 82 CB GLU A 7 18.895 13.543 23.648 1.00 0.00 C ATOM 83 CG GLU A 7 18.172 13.771 24.972 1.00 0.00 C ATOM 84 CD GLU A 7 16.770 13.181 25.040 1.00 0.00 C ATOM 85 OE1 GLU A 7 16.537 12.071 24.515 1.00 0.00 O1- ATOM 86 OE2 GLU A 7 15.915 13.795 25.713 1.00 0.00 O ATOM 0 H GLU A 7 20.003 14.031 21.365 1.00 0.00 H new ATOM 0 HA GLU A 7 17.258 13.449 22.268 1.00 0.00 H new ATOM 0 HB2 GLU A 7 19.100 12.476 23.557 1.00 0.00 H new ATOM 0 HB3 GLU A 7 19.859 14.050 23.701 1.00 0.00 H new ATOM 0 HG2 GLU A 7 18.771 13.343 25.776 1.00 0.00 H new ATOM 0 HG3 GLU A 7 18.110 14.843 25.157 1.00 0.00 H new ATOM 93 N PRO A 8 16.766 15.973 21.806 1.00 0.00 N ATOM 94 CA PRO A 8 16.385 17.369 21.872 1.00 0.00 C ATOM 95 C PRO A 8 16.101 17.853 23.286 1.00 0.00 C ATOM 96 O PRO A 8 15.509 17.164 24.112 1.00 0.00 O ATOM 97 CB PRO A 8 15.249 17.602 20.880 1.00 0.00 C ATOM 98 CG PRO A 8 14.778 16.214 20.457 1.00 0.00 C ATOM 99 CD PRO A 8 15.799 15.230 21.023 1.00 0.00 C ATOM 0 HA PRO A 8 17.229 17.992 21.576 1.00 0.00 H new ATOM 0 HB2 PRO A 8 14.438 18.167 21.339 1.00 0.00 H new ATOM 0 HB3 PRO A 8 15.592 18.178 20.020 1.00 0.00 H new ATOM 0 HG2 PRO A 8 13.780 16.006 20.844 1.00 0.00 H new ATOM 0 HG3 PRO A 8 14.721 16.136 19.371 1.00 0.00 H new ATOM 0 HD2 PRO A 8 15.303 14.483 21.643 1.00 0.00 H new ATOM 0 HD3 PRO A 8 16.297 14.694 20.215 1.00 0.00 H new ATOM 107 N ASP A 9 16.556 19.083 23.537 1.00 0.00 N ATOM 108 CA ASP A 9 16.714 19.684 24.846 1.00 0.00 C ATOM 109 C ASP A 9 16.046 21.050 24.927 1.00 0.00 C ATOM 110 O ASP A 9 14.843 21.097 25.170 1.00 0.00 O ATOM 111 CB ASP A 9 18.212 19.657 25.133 1.00 0.00 C ATOM 112 CG ASP A 9 18.647 20.275 26.454 1.00 0.00 C ATOM 113 OD1 ASP A 9 17.797 20.399 27.362 1.00 0.00 O ATOM 0 H ASP A 9 16.837 19.713 22.786 1.00 0.00 H new ATOM 0 HA ASP A 9 16.198 19.132 25.632 1.00 0.00 H new ATOM 0 HB2 ASP A 9 18.548 18.620 25.111 1.00 0.00 H new ATOM 0 HB3 ASP A 9 18.727 20.176 24.324 1.00 0.00 H new ATOM 118 N ILE A 10 16.753 22.158 24.691 1.00 0.00 N ATOM 119 CA ILE A 10 16.258 23.519 24.731 1.00 0.00 C ATOM 120 C ILE A 10 16.157 24.045 23.306 1.00 0.00 C ATOM 121 O ILE A 10 17.018 23.815 22.459 1.00 0.00 O ATOM 122 CB ILE A 10 17.150 24.378 25.622 1.00 0.00 C ATOM 123 CG1 ILE A 10 17.423 23.731 26.977 1.00 0.00 C ATOM 124 CG2 ILE A 10 16.572 25.774 25.841 1.00 0.00 C ATOM 125 CD1 ILE A 10 16.222 23.321 27.823 1.00 0.00 C ATOM 0 H ILE A 10 17.744 22.117 24.454 1.00 0.00 H new ATOM 0 HA ILE A 10 15.261 23.555 25.171 1.00 0.00 H new ATOM 0 HB ILE A 10 18.094 24.465 25.084 1.00 0.00 H new ATOM 0 HG12 ILE A 10 18.032 22.843 26.808 1.00 0.00 H new ATOM 0 HG13 ILE A 10 18.026 24.424 27.564 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.241 26.349 26.481 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.466 26.279 24.881 1.00 0.00 H new ATOM 0 HG23 ILE A 10 15.595 25.693 26.318 1.00 0.00 H new ATOM 0 HD11 ILE A 10 16.569 22.876 28.756 1.00 0.00 H new ATOM 0 HD12 ILE A 10 15.615 24.199 28.043 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.622 22.594 27.275 1.00 0.00 H new ATOM 137 N GLY A 11 15.119 24.853 23.075 1.00 0.00 N ATOM 138 CA GLY A 11 14.832 25.575 21.852 1.00 0.00 C ATOM 139 C GLY A 11 14.719 24.715 20.603 1.00 0.00 C ATOM 140 O GLY A 11 13.627 24.227 20.323 1.00 0.00 O ATOM 0 H GLY A 11 14.414 25.026 23.792 1.00 0.00 H new ATOM 0 HA2 GLY A 11 13.898 26.122 21.983 1.00 0.00 H new ATOM 0 HA3 GLY A 11 15.616 26.316 21.694 1.00 0.00 H new ATOM 144 N GLN A 12 15.847 24.504 19.918 1.00 0.00 N ATOM 145 CA GLN A 12 15.949 23.658 18.746 1.00 0.00 C ATOM 146 C GLN A 12 17.127 22.696 18.716 1.00 0.00 C ATOM 147 O GLN A 12 17.266 21.976 17.730 1.00 0.00 O ATOM 148 CB GLN A 12 15.926 24.482 17.461 1.00 0.00 C ATOM 149 CG GLN A 12 17.258 25.106 17.052 1.00 0.00 C ATOM 150 CD GLN A 12 17.038 26.074 15.898 1.00 0.00 C ATOM 151 OE1 GLN A 12 16.805 25.707 14.749 1.00 0.00 O ATOM 152 NE2 GLN A 12 17.121 27.388 16.116 1.00 0.00 N ATOM 0 H GLN A 12 16.735 24.934 20.179 1.00 0.00 H new ATOM 0 HA GLN A 12 15.063 23.026 18.814 1.00 0.00 H new ATOM 0 HB2 GLN A 12 15.580 23.844 16.648 1.00 0.00 H new ATOM 0 HB3 GLN A 12 15.192 25.279 17.575 1.00 0.00 H new ATOM 0 HG2 GLN A 12 17.701 25.630 17.899 1.00 0.00 H new ATOM 0 HG3 GLN A 12 17.960 24.327 16.757 1.00 0.00 H new ATOM 0 HE21 GLN A 12 17.313 27.738 17.055 1.00 0.00 H new ATOM 0 HE22 GLN A 12 16.993 28.042 15.344 1.00 0.00 H new ATOM 161 N THR A 13 17.929 22.631 19.782 1.00 0.00 N ATOM 162 CA THR A 13 19.080 21.753 19.855 1.00 0.00 C ATOM 163 C THR A 13 18.945 20.663 20.908 1.00 0.00 C ATOM 164 O THR A 13 17.869 20.466 21.469 1.00 0.00 O ATOM 165 CB THR A 13 20.401 22.516 19.904 1.00 0.00 C ATOM 166 OG1 THR A 13 20.389 23.443 20.966 1.00 0.00 O ATOM 167 CG2 THR A 13 20.749 23.247 18.610 1.00 0.00 C ATOM 0 H THR A 13 17.789 23.194 20.621 1.00 0.00 H new ATOM 0 HA THR A 13 19.104 21.208 18.911 1.00 0.00 H new ATOM 0 HB THR A 13 21.170 21.758 20.055 1.00 0.00 H new ATOM 0 HG1 THR A 13 21.242 23.925 20.989 1.00 0.00 H new ATOM 0 HG21 THR A 13 21.702 23.763 18.729 1.00 0.00 H new ATOM 0 HG22 THR A 13 20.825 22.527 17.795 1.00 0.00 H new ATOM 0 HG23 THR A 13 19.969 23.973 18.381 1.00 0.00 H new ATOM 175 N TYR A 14 20.014 19.874 21.038 1.00 0.00 N ATOM 176 CA TYR A 14 20.161 18.556 21.621 1.00 0.00 C ATOM 177 C TYR A 14 21.339 18.517 22.583 1.00 0.00 C ATOM 178 O TYR A 14 21.969 19.531 22.879 1.00 0.00 O ATOM 179 CB TYR A 14 20.266 17.482 20.543 1.00 0.00 C ATOM 180 CG TYR A 14 19.314 17.534 19.372 1.00 0.00 C ATOM 181 CD1 TYR A 14 19.325 18.629 18.501 1.00 0.00 C ATOM 182 CD2 TYR A 14 18.406 16.491 19.156 1.00 0.00 C ATOM 183 CE1 TYR A 14 18.349 18.770 17.508 1.00 0.00 C ATOM 184 CE2 TYR A 14 17.431 16.606 18.156 1.00 0.00 C ATOM 185 CZ TYR A 14 17.372 17.766 17.358 1.00 0.00 C ATOM 186 OH TYR A 14 16.398 17.887 16.411 1.00 0.00 O ATOM 0 H TYR A 14 20.914 20.199 20.685 1.00 0.00 H new ATOM 0 HA TYR A 14 19.263 18.338 22.199 1.00 0.00 H new ATOM 0 HB2 TYR A 14 21.281 17.511 20.146 1.00 0.00 H new ATOM 0 HB3 TYR A 14 20.141 16.514 21.028 1.00 0.00 H new ATOM 0 HD1 TYR A 14 20.098 19.377 18.596 1.00 0.00 H new ATOM 0 HD2 TYR A 14 18.457 15.597 19.760 1.00 0.00 H new ATOM 0 HE1 TYR A 14 18.345 19.638 16.865 1.00 0.00 H new ATOM 0 HE2 TYR A 14 16.724 15.805 17.997 1.00 0.00 H new ATOM 0 HH TYR A 14 15.809 17.104 16.445 1.00 0.00 H new ATOM 196 N PHE A 15 21.739 17.340 23.069 1.00 0.00 N ATOM 197 CA PHE A 15 22.889 17.229 23.943 1.00 0.00 C ATOM 198 C PHE A 15 24.161 17.538 23.166 1.00 0.00 C ATOM 199 O PHE A 15 24.282 17.289 21.969 1.00 0.00 O ATOM 200 CB PHE A 15 22.933 15.856 24.609 1.00 0.00 C ATOM 201 CG PHE A 15 21.984 15.687 25.772 1.00 0.00 C ATOM 202 CD1 PHE A 15 20.661 16.144 25.767 1.00 0.00 C ATOM 203 CD2 PHE A 15 22.451 15.106 26.956 1.00 0.00 C ATOM 204 CE1 PHE A 15 19.817 16.001 26.875 1.00 0.00 C ATOM 205 CE2 PHE A 15 21.595 14.873 28.038 1.00 0.00 C ATOM 206 CZ PHE A 15 20.256 15.278 27.991 1.00 0.00 C ATOM 0 H PHE A 15 21.277 16.454 22.866 1.00 0.00 H new ATOM 0 HA PHE A 15 22.805 17.963 24.745 1.00 0.00 H new ATOM 0 HB2 PHE A 15 22.707 15.097 23.860 1.00 0.00 H new ATOM 0 HB3 PHE A 15 23.949 15.668 24.957 1.00 0.00 H new ATOM 0 HD1 PHE A 15 20.278 16.623 24.878 1.00 0.00 H new ATOM 0 HD2 PHE A 15 23.493 14.832 27.036 1.00 0.00 H new ATOM 0 HE1 PHE A 15 18.833 16.446 26.869 1.00 0.00 H new ATOM 0 HE2 PHE A 15 21.972 14.375 28.919 1.00 0.00 H new ATOM 0 HZ PHE A 15 19.577 15.039 28.796 1.00 0.00 H new ATOM 216 N GLU A 16 25.180 18.060 23.854 1.00 0.00 N ATOM 217 CA GLU A 16 26.522 18.344 23.386 1.00 0.00 C ATOM 218 C GLU A 16 27.295 17.103 22.966 1.00 0.00 C ATOM 219 O GLU A 16 28.081 16.515 23.705 1.00 0.00 O ATOM 220 CB GLU A 16 27.259 19.158 24.446 1.00 0.00 C ATOM 221 CG GLU A 16 28.620 19.673 23.988 1.00 0.00 C ATOM 222 CD GLU A 16 29.342 20.201 25.218 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.497 19.449 26.204 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.805 21.362 25.266 1.00 0.00 O1- ATOM 0 H GLU A 16 25.068 18.313 24.836 1.00 0.00 H new ATOM 0 HA GLU A 16 26.442 18.933 22.473 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.639 20.006 24.736 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.394 18.542 25.335 1.00 0.00 H new ATOM 0 HG2 GLU A 16 29.195 18.875 23.518 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.502 20.461 23.244 1.00 0.00 H new ATOM 231 N GLU A 17 27.127 16.733 21.694 1.00 0.00 N ATOM 232 CA GLU A 17 28.072 15.872 21.012 1.00 0.00 C ATOM 233 C GLU A 17 29.342 16.607 20.604 1.00 0.00 C ATOM 234 O GLU A 17 30.450 16.077 20.590 1.00 0.00 O ATOM 235 CB GLU A 17 27.373 15.271 19.796 1.00 0.00 C ATOM 236 CG GLU A 17 28.074 13.965 19.434 1.00 0.00 C ATOM 237 CD GLU A 17 27.534 13.348 18.152 1.00 0.00 C ATOM 238 OE1 GLU A 17 26.321 13.438 17.864 1.00 0.00 O ATOM 239 OE2 GLU A 17 28.337 12.673 17.471 1.00 0.00 O1- ATOM 0 H GLU A 17 26.336 17.024 21.119 1.00 0.00 H new ATOM 0 HA GLU A 17 28.390 15.085 21.696 1.00 0.00 H new ATOM 0 HB2 GLU A 17 26.321 15.089 20.015 1.00 0.00 H new ATOM 0 HB3 GLU A 17 27.408 15.966 18.957 1.00 0.00 H new ATOM 0 HG2 GLU A 17 29.143 14.149 19.322 1.00 0.00 H new ATOM 0 HG3 GLU A 17 27.957 13.255 20.252 1.00 0.00 H new