USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 82 hydrogens (42 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 0 QUAHC72 : A 0 QUA C7 : A 1 ILE N :(H bumps) USER MOD NoAdj-H: A 1 ILE H1 : A 1 ILE N : A 0 QUA C7 :(NH2R) USER MOD NoAdj-H: A 1 ILE H2 : A 1 ILE N : A 0 QUA C7 :(NH2R) USER MOD NoAdj-H: A 3 DHA H : A 3 DHA N : A 2 ALA C :(H bumps) USER MOD NoAdj-H: A 6 BB9 HN2 : A 6 BB9 N : A 5 SER C :(H bumps) USER MOD NoAdj-H: A 8 DBU H2 : A 8 DBU N : A 7 THR C :(H bumps) USER MOD NoAdj-H: A 8 DBU H : A 8 DBU N : A 7 THR C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H2 : A 10 TS9 N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H : A 10 TS9 N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 11 BB9 HN2 : A 11 BB9 N : A 10 TS9 C :(H bumps) USER MOD NoAdj-H: A 13 BB9 HN2 : A 13 BB9 N : A 12 THR C :(H bumps) USER MOD NoAdj-H: A 15 BB9 HN2 : A 15 BB9 N : A 14 MH6 C :(H bumps) USER MOD NoAdj-H: A 16 DHA H : A 16 DHA N : A 15 BB9 C :(H bumps) USER MOD Set 1.1: A 0 QUA O16 : rot -40:sc= 0.06 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.421 USER MOD Set 1.3: A 10 TS9 OG3 : rot 130:sc= 0.0333 USER MOD Single : A 0 QUA O15 : rot -73:sc= 0.861 USER MOD Single : A 1 ILE N :NH3+ -167:sc= -3.76! (180deg=-3.94!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0426 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.946 -1.291 -0.470 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.162 -1.322 0.065 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.414 -1.711 -0.662 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.598 -1.740 0.012 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.290 -2.027 -2.009 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.692 -2.100 -0.716 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.430 -2.394 -2.727 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.015 -2.149 0.043 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.661 -2.431 -2.063 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.684 -0.882 -0.019 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.936 -3.249 -0.548 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.322 -2.757 -4.204 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.119 -2.231 -4.780 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.921 -2.792 -2.740 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.335 -4.276 -4.358 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.963 -3.160 -2.073 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.946 -3.137 -0.153 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.491 -4.704 -3.817 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.265 -4.675 -3.954 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.258 -4.535 -5.414 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.797 -2.383 1.085 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.879 -3.412 -2.608 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.973 -2.747 -3.828 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.317 -1.989 -2.498 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.027 -0.160 0.071 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.203 -1.260 -4.882 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.173 -2.320 -4.726 1.00 1.00 H new ATOM 28 N ILE A 1 -5.421 -4.615 -0.251 1.00 1.00 N ATOM 29 CA ILE A 1 -5.704 -5.088 1.128 1.00 1.00 C ATOM 30 C ILE A 1 -4.428 -5.129 1.962 1.00 1.00 C ATOM 31 O ILE A 1 -4.433 -4.793 3.147 1.00 1.00 O ATOM 32 CB ILE A 1 -6.359 -6.491 1.120 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.480 -7.538 0.395 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.745 -6.424 0.493 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.213 -7.259 -1.078 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.315 -4.385 -0.730 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.401 -4.379 1.574 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.455 -6.815 2.156 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.524 -7.606 0.914 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.960 -8.513 0.482 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.193 -7.418 0.494 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.372 -5.742 1.068 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.663 -6.064 -0.533 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.589 -8.051 -1.491 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.159 -7.223 -1.619 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.700 -6.303 -1.180 1.00 1.00 H new ATOM 47 N ALA A 2 -3.336 -5.544 1.325 1.00 1.00 N ATOM 48 CA ALA A 2 -2.036 -5.614 1.980 1.00 1.00 C ATOM 49 C ALA A 2 -0.930 -5.841 0.955 1.00 1.00 C ATOM 50 O ALA A 2 -0.895 -6.875 0.290 1.00 1.00 O ATOM 51 CB ALA A 2 -2.023 -6.723 3.024 1.00 1.00 C ATOM 0 H ALA A 2 -3.328 -5.839 0.349 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.854 -4.663 2.480 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.045 -6.761 3.503 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.787 -6.524 3.775 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.228 -7.679 2.542 1.00 1.00 H new HETATM 57 N DHA A 3 -0.026 -4.867 0.843 1.00 1.00 N HETATM 58 CA DHA A 3 1.106 -4.840 -0.083 1.00 1.00 C HETATM 59 CB DHA A 3 1.241 -5.574 -1.176 1.00 1.00 C HETATM 60 C DHA A 3 2.124 -3.905 0.335 1.00 1.00 C HETATM 61 O DHA A 3 1.919 -3.289 1.377 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.132 -5.471 -1.795 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.461 -6.282 -1.457 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.031 -4.257 1.660 1.00 1.00 H new ATOM 65 N ALA A 4 3.204 -3.728 -0.405 1.00 1.00 N ATOM 66 CA ALA A 4 4.235 -2.780 -0.020 1.00 1.00 C ATOM 67 C ALA A 4 4.461 -1.752 -1.118 1.00 1.00 C ATOM 68 O ALA A 4 4.857 -2.099 -2.231 1.00 1.00 O ATOM 69 CB ALA A 4 5.512 -3.527 0.308 1.00 1.00 C ATOM 0 H ALA A 4 3.390 -4.227 -1.275 1.00 1.00 H new ATOM 0 HA ALA A 4 3.910 -2.238 0.868 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.286 -2.816 0.597 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.328 -4.218 1.131 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.842 -4.086 -0.568 1.00 1.00 H new ATOM 75 N SER A 5 4.196 -0.483 -0.797 1.00 1.00 N ATOM 76 CA SER A 5 4.253 0.607 -1.833 1.00 1.00 C ATOM 77 C SER A 5 3.203 0.437 -2.831 1.00 1.00 C ATOM 78 CB SER A 5 5.672 0.699 -2.466 1.00 1.00 C ATOM 0 H SER A 5 3.944 -0.168 0.140 1.00 1.00 H new ATOM 0 HA SER A 5 4.065 1.562 -1.342 1.00 1.00 H new HETATM 82 N BB9 A 6 1.959 0.781 -2.717 1.00 1.00 N HETATM 83 CA BB9 A 6 1.238 0.489 -3.820 1.00 1.00 C HETATM 84 C BB9 A 6 -0.175 0.781 -3.944 1.00 1.00 C HETATM 85 O BB9 A 6 -0.847 0.561 -4.952 1.00 1.00 O HETATM 86 CB BB9 A 6 1.989 -0.129 -4.863 1.00 1.00 C HETATM 87 SG BB9 A 6 3.582 -0.292 -4.347 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.510 1.229 -1.918 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.597 -0.443 -5.831 1.00 1.00 H new ATOM 89 N THR A 7 -0.692 1.297 -2.830 1.00 1.00 N ATOM 90 CA THR A 7 -2.008 1.921 -2.818 1.00 1.00 C ATOM 91 C THR A 7 -1.873 3.425 -2.636 1.00 1.00 C ATOM 92 O THR A 7 -0.795 3.926 -2.315 1.00 1.00 O ATOM 93 CB THR A 7 -2.918 1.346 -1.711 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.201 1.983 -1.751 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.303 1.534 -0.333 1.00 1.00 C ATOM 0 H THR A 7 -0.218 1.294 -1.927 1.00 1.00 H new ATOM 0 HA THR A 7 -2.475 1.703 -3.778 1.00 1.00 H new ATOM 0 HB THR A 7 -3.030 0.277 -1.894 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.773 1.612 -1.047 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.969 1.118 0.423 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.342 1.022 -0.291 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.156 2.597 -0.142 1.00 1.00 H new HETATM 103 N DBU A 8 -2.967 4.140 -2.839 1.00 1.00 N HETATM 104 CA DBU A 8 -3.018 5.599 -2.868 1.00 1.00 C HETATM 105 CB DBU A 8 -2.766 6.315 -3.950 1.00 1.00 C HETATM 106 CG DBU A 8 -2.389 5.664 -5.288 1.00 1.00 C HETATM 107 C DBU A 8 -3.371 6.248 -1.587 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.476 5.081 -5.165 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.196 5.008 -5.614 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.227 6.439 -6.037 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.828 7.402 -3.890 1.00 1.00 H new ATOM 113 N CYS A 9 -3.394 5.598 -0.460 1.00 1.00 N ATOM 114 CA CYS A 9 -3.778 6.461 0.657 1.00 1.00 C ATOM 115 C CYS A 9 -4.582 5.730 1.708 1.00 1.00 C ATOM 116 O CYS A 9 -5.307 6.384 2.459 1.00 1.00 O ATOM 117 CB CYS A 9 -4.572 7.631 0.083 1.00 1.00 C ATOM 118 SG CYS A 9 -3.801 7.925 -1.515 1.00 1.00 S ATOM 0 H CYS A 9 -3.187 4.616 -0.280 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.878 6.811 1.163 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.629 7.385 -0.021 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.511 8.510 0.725 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.460 4.405 1.766 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.106 3.613 2.807 1.00 1.00 C HETATM 124 C TS9 A 10 -4.035 3.010 3.716 1.00 1.00 C HETATM 125 CB TS9 A 10 -6.011 2.496 2.179 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.191 1.558 1.507 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.804 1.800 3.240 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.960 3.183 1.136 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.755 4.121 1.874 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.881 2.243 0.369 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.126 1.341 3.959 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.440 2.522 3.752 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.425 1.029 2.783 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.283 1.522 -0.188 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.527 1.714 1.070 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.493 2.819 -0.324 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.428 0.651 1.794 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.332 3.638 0.370 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.368 4.582 1.264 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.754 4.258 3.401 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.910 2.513 3.312 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.163 2.055 4.343 1.00 1.00 C HETATM 144 C BB9 A 11 -0.855 1.450 4.180 1.00 1.00 C HETATM 145 O BB9 A 11 -0.157 1.046 5.109 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.773 2.219 5.627 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.275 2.955 5.418 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.559 2.442 2.357 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.339 1.918 6.581 1.00 1.00 H new ATOM 149 N THR A 12 -0.477 1.354 2.904 1.00 1.00 N ATOM 150 CA THR A 12 0.824 0.795 2.531 1.00 1.00 C ATOM 151 C THR A 12 1.410 1.542 1.334 1.00 1.00 C ATOM 152 CB THR A 12 0.731 -0.717 2.233 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.415 -0.999 1.333 1.00 1.00 O ATOM 154 CG2 THR A 12 0.487 -1.519 3.498 1.00 1.00 C ATOM 0 H THR A 12 -1.050 1.654 2.115 1.00 1.00 H new ATOM 0 HA THR A 12 1.491 0.923 3.383 1.00 1.00 H new ATOM 0 HB THR A 12 1.679 -1.000 1.776 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.427 -2.579 3.251 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.307 -1.355 4.197 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.449 -1.200 3.956 1.00 1.00 H new HETATM 161 N BB9 A 13 2.551 1.277 0.779 1.00 1.00 N HETATM 162 CA BB9 A 13 2.808 2.102 -0.262 1.00 1.00 C HETATM 163 C BB9 A 13 4.093 1.951 -1.033 1.00 1.00 C HETATM 164 CB BB9 A 13 1.780 3.065 -0.512 1.00 1.00 C HETATM 165 SG BB9 A 13 0.549 2.843 0.614 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.226 0.557 1.038 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.792 3.817 -1.301 1.00 1.00 H new HETATM 168 N MH6 A 14 5.143 2.113 -0.017 1.00 1.00 N HETATM 169 CA MH6 A 14 6.300 1.587 -0.218 1.00 1.00 C HETATM 170 C MH6 A 14 7.295 1.803 0.855 1.00 1.00 C HETATM 171 CB MH6 A 14 6.741 0.798 -1.380 1.00 1.00 C HETATM 174 N BB9 A 15 8.503 1.348 0.809 1.00 1.00 N HETATM 175 CA BB9 A 15 9.205 1.687 1.913 1.00 1.00 C HETATM 176 C BB9 A 15 10.588 1.306 2.121 1.00 1.00 C HETATM 177 O BB9 A 15 11.250 1.606 3.114 1.00 1.00 O HETATM 178 CB BB9 A 15 8.467 2.458 2.867 1.00 1.00 C HETATM 179 SG BB9 A 15 6.908 2.696 2.272 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.945 0.798 0.072 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.849 2.829 3.818 1.00 1.00 H new HETATM 181 N DHA A 16 11.069 0.578 1.111 1.00 1.00 N HETATM 182 CA DHA A 16 12.441 0.054 0.984 1.00 1.00 C HETATM 183 CB DHA A 16 13.455 0.329 1.792 1.00 1.00 C HETATM 184 C DHA A 16 12.608 -0.834 -0.154 1.00 1.00 C HETATM 185 O DHA A 16 11.621 -1.044 -0.859 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.434 -0.114 1.608 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.310 0.998 2.641 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.355 0.306 0.435 1.00 1.00 H new HETATM 189 N NH2 A 17 13.794 -1.384 -0.391 1.00 1.00 N TER 192 NH2 A 17