USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 85 hydrogens (48 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 9 DCY H2 : A 9 DCY N : A 8 DBU C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H2 : A 10 TS9 N : A 9 DCY C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H : A 10 TS9 N : A 9 DCY 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 NoAdj-H: A 17 DHA H : A 17 DHA N : A 16 DHA C :(H bumps) USER MOD Set 1.1: A 0 QUA O16 : rot 109:sc= -0.53! USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.493 USER MOD Set 1.3: A 10 TS9 OG3 : rot -112:sc= 1.14 USER MOD Single : A 0 QUA O15 : rot -82:sc= 1.3 USER MOD Single : A 1 ILE N :NH3+ -179:sc= -0.203 (180deg=-0.203) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.06 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.586 -1.178 -0.398 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.558 -1.189 0.058 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.744 -1.654 -0.729 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.973 -1.668 -0.147 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.512 -2.051 -2.040 1.00 1.00 C HETATM 6 C9 QUA A 0 -4.003 -2.100 -0.927 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.585 -2.488 -2.815 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.373 -2.112 -0.257 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.865 -2.513 -2.243 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.999 -0.833 -0.395 1.00 1.00 O HETATM 11 C7 QUA A 0 -6.306 -3.200 -0.861 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.351 -2.929 -4.260 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.129 -2.386 -4.774 1.00 1.00 O HETATM 14 C5 QUA A 0 -5.055 -2.954 -2.987 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.296 -4.448 -4.341 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.162 -3.265 -2.386 1.00 1.00 C HETATM 0 HC71 QUA A 0 -7.341 -2.982 -0.599 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.481 -4.816 -3.718 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.239 -4.866 -3.988 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.129 -4.751 -5.375 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -5.214 -2.343 0.796 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -7.016 -3.582 -2.984 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.005 -3.021 -4.074 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.505 -2.021 -2.457 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.746 -0.901 -1.026 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.282 -1.468 -5.080 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.181 -2.557 -4.861 1.00 1.00 H new ATOM 28 N ILE A 1 -5.988 -4.567 -0.348 1.00 1.00 N ATOM 29 CA ILE A 1 -6.334 -4.757 1.091 1.00 1.00 C ATOM 30 C ILE A 1 -5.092 -5.000 1.926 1.00 1.00 C ATOM 31 O ILE A 1 -5.137 -4.943 3.155 1.00 1.00 O ATOM 32 CB ILE A 1 -7.316 -5.930 1.286 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.849 -7.159 0.496 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.719 -5.517 0.861 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.610 -8.424 0.827 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.855 -4.386 -0.893 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.814 -3.837 1.424 1.00 1.00 H new ATOM 0 HB ILE A 1 -7.339 -6.195 2.343 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.950 -6.954 -0.570 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.789 -7.323 0.690 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -9.403 -6.353 1.003 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -9.048 -4.672 1.466 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.711 -5.230 -0.190 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -7.223 -9.249 0.229 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.489 -8.655 1.885 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.668 -8.281 0.606 1.00 1.00 H new ATOM 47 N ALA A 2 -3.980 -5.263 1.249 1.00 1.00 N ATOM 48 CA ALA A 2 -2.739 -5.604 1.926 1.00 1.00 C ATOM 49 C ALA A 2 -1.581 -5.678 0.937 1.00 1.00 C ATOM 50 O ALA A 2 -1.639 -6.425 -0.039 1.00 1.00 O ATOM 51 CB ALA A 2 -2.905 -6.920 2.665 1.00 1.00 C ATOM 0 H ALA A 2 -3.915 -5.246 0.231 1.00 1.00 H new ATOM 0 HA ALA A 2 -2.505 -4.821 2.648 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.973 -7.173 3.171 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.704 -6.826 3.401 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -3.157 -7.707 1.954 1.00 1.00 H new HETATM 57 N DHA A 3 -0.533 -4.899 1.208 1.00 1.00 N HETATM 58 CA DHA A 3 0.636 -4.671 0.345 1.00 1.00 C HETATM 59 CB DHA A 3 0.839 -5.197 -0.856 1.00 1.00 C HETATM 60 C DHA A 3 1.592 -3.755 0.936 1.00 1.00 C HETATM 61 O DHA A 3 1.326 -3.303 2.048 1.00 1.00 O HETATM 0 HB2 DHA A 3 1.747 -4.957 -1.410 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.098 -5.869 -1.289 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.591 -4.443 2.119 1.00 1.00 H new ATOM 65 N ALA A 4 2.692 -3.437 0.270 1.00 1.00 N ATOM 66 CA ALA A 4 3.579 -2.372 0.716 1.00 1.00 C ATOM 67 C ALA A 4 3.956 -1.486 -0.461 1.00 1.00 C ATOM 68 O ALA A 4 4.586 -1.951 -1.411 1.00 1.00 O ATOM 69 CB ALA A 4 4.817 -2.959 1.374 1.00 1.00 C ATOM 0 H ALA A 4 2.993 -3.904 -0.586 1.00 1.00 H new ATOM 0 HA ALA A 4 3.061 -1.761 1.455 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.472 -2.152 1.703 1.00 1.00 H new ATOM 0 HB2 ALA A 4 4.522 -3.560 2.234 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.347 -3.587 0.658 1.00 1.00 H new ATOM 75 N SER A 5 3.556 -0.210 -0.397 1.00 1.00 N ATOM 76 CA SER A 5 3.660 0.702 -1.603 1.00 1.00 C ATOM 77 C SER A 5 2.644 0.349 -2.585 1.00 1.00 C ATOM 78 CB SER A 5 5.097 0.709 -2.201 1.00 1.00 C ATOM 0 H SER A 5 3.166 0.229 0.437 1.00 1.00 H new ATOM 0 HA SER A 5 3.468 1.726 -1.283 1.00 1.00 H new HETATM 82 N BB9 A 6 1.444 0.830 -2.669 1.00 1.00 N HETATM 83 CA BB9 A 6 0.739 0.290 -3.685 1.00 1.00 C HETATM 84 C BB9 A 6 -0.629 0.664 -3.984 1.00 1.00 C HETATM 85 O BB9 A 6 -1.288 0.218 -4.921 1.00 1.00 O HETATM 86 CB BB9 A 6 1.456 -0.685 -4.440 1.00 1.00 C HETATM 87 SG BB9 A 6 2.999 -0.839 -3.783 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.016 1.536 -2.070 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.070 -1.237 -5.297 1.00 1.00 H new ATOM 89 N THR A 7 -1.117 1.545 -3.112 1.00 1.00 N ATOM 90 CA THR A 7 -2.481 2.054 -3.212 1.00 1.00 C ATOM 91 C THR A 7 -2.518 3.561 -2.972 1.00 1.00 C ATOM 92 O THR A 7 -1.512 4.163 -2.596 1.00 1.00 O ATOM 93 CB THR A 7 -3.422 1.353 -2.210 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.757 1.851 -2.359 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.957 1.561 -0.774 1.00 1.00 C ATOM 0 H THR A 7 -0.585 1.921 -2.327 1.00 1.00 H new ATOM 0 HA THR A 7 -2.828 1.841 -4.223 1.00 1.00 H new ATOM 0 HB THR A 7 -3.403 0.285 -2.425 1.00 1.00 H new ATOM 0 HG1 THR A 7 -5.348 1.400 -1.721 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.641 1.055 -0.093 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.955 1.150 -0.653 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.942 2.627 -0.547 1.00 1.00 H new HETATM 103 N DBU A 8 -3.681 4.165 -3.191 1.00 1.00 N HETATM 104 CA DBU A 8 -3.936 5.599 -3.021 1.00 1.00 C HETATM 105 CB DBU A 8 -3.419 6.552 -3.795 1.00 1.00 C HETATM 106 CG DBU A 8 -2.481 6.257 -4.975 1.00 1.00 C HETATM 107 C DBU A 8 -4.838 5.953 -1.898 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.590 5.744 -4.612 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -2.995 5.624 -5.699 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.192 7.193 -5.453 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.674 7.590 -3.581 1.00 1.00 H new HETATM 113 N DCY A 9 -5.362 5.061 -1.099 1.00 1.00 N HETATM 114 CA DCY A 9 -6.223 5.683 -0.081 1.00 1.00 C HETATM 115 C DCY A 9 -6.191 4.984 1.265 1.00 1.00 C HETATM 116 O DCY A 9 -6.229 5.677 2.283 1.00 1.00 O HETATM 117 CB DCY A 9 -5.788 7.138 0.066 1.00 1.00 C HETATM 118 SG DCY A 9 -5.261 7.603 -1.586 1.00 1.00 S HETATM 0 HB3 DCY A 9 -6.607 7.766 0.415 1.00 1.00 H new HETATM 0 HB2 DCY A 9 -4.977 7.241 0.787 1.00 1.00 H new HETATM 0 HA DCY A 9 -7.256 5.602 -0.419 1.00 1.00 H new HETATM 0 H DCY A 9 -4.813 4.234 -0.866 1.00 1.00 H new HETATM 122 N TS9 A 10 -6.125 3.654 1.291 1.00 1.00 N HETATM 123 CA TS9 A 10 -6.245 2.916 2.547 1.00 1.00 C HETATM 124 C TS9 A 10 -4.947 3.024 3.351 1.00 1.00 C HETATM 125 CB TS9 A 10 -6.638 1.418 2.287 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.579 0.774 1.604 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.912 0.708 3.578 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -7.914 1.421 1.373 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -8.863 2.286 2.014 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -8.564 0.062 1.145 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.020 0.733 4.204 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.734 1.201 4.097 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.182 -0.328 3.373 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.848 -0.608 0.669 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.874 -0.358 2.102 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -9.435 0.179 0.501 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.864 0.553 0.693 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -7.604 1.749 0.381 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -9.683 2.325 1.479 1.00 1.00 H new HETATM 0 HA TS9 A 10 -7.046 3.362 3.136 1.00 1.00 H new HETATM 142 N BB9 A 11 -3.801 2.520 3.010 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.846 2.787 3.933 1.00 1.00 C HETATM 144 C BB9 A 11 -1.466 2.354 3.825 1.00 1.00 C HETATM 145 O BB9 A 11 -0.600 2.603 4.664 1.00 1.00 O HETATM 146 CB BB9 A 11 -3.306 3.546 5.052 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.943 3.871 4.846 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -3.567 1.983 2.175 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.697 3.862 5.899 1.00 1.00 H new ATOM 149 N THR A 12 -1.211 1.649 2.723 1.00 1.00 N ATOM 150 CA THR A 12 0.140 1.166 2.437 1.00 1.00 C ATOM 151 C THR A 12 0.742 1.895 1.248 1.00 1.00 C ATOM 152 CB THR A 12 0.184 -0.355 2.199 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.902 -0.779 1.280 1.00 1.00 O ATOM 154 CG2 THR A 12 -0.004 -1.111 3.495 1.00 1.00 C ATOM 0 H THR A 12 -1.910 1.402 2.023 1.00 1.00 H new ATOM 0 HA THR A 12 0.736 1.378 3.324 1.00 1.00 H new ATOM 0 HB THR A 12 1.159 -0.578 1.766 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.031 -2.183 3.299 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.791 -0.843 4.191 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.970 -0.853 3.930 1.00 1.00 H new HETATM 161 N BB9 A 13 1.871 1.589 0.715 1.00 1.00 N HETATM 162 CA BB9 A 13 2.172 2.388 -0.321 1.00 1.00 C HETATM 163 C BB9 A 13 3.459 2.163 -1.054 1.00 1.00 C HETATM 164 CB BB9 A 13 1.185 3.388 -0.600 1.00 1.00 C HETATM 165 SG BB9 A 13 -0.072 3.218 0.512 1.00 1.00 S HETATM 0 HN1 BB9 A 13 2.514 0.846 0.989 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.237 4.132 -1.395 1.00 1.00 H new HETATM 168 N MH6 A 14 4.492 2.534 -0.074 1.00 1.00 N HETATM 169 CA MH6 A 14 5.657 1.990 -0.139 1.00 1.00 C HETATM 170 C MH6 A 14 6.625 2.428 0.890 1.00 1.00 C HETATM 171 CB MH6 A 14 6.127 0.989 -1.110 1.00 1.00 C HETATM 174 N BB9 A 15 7.830 1.973 0.975 1.00 1.00 N HETATM 175 CA BB9 A 15 8.505 2.536 2.002 1.00 1.00 C HETATM 176 C BB9 A 15 9.878 2.204 2.323 1.00 1.00 C HETATM 177 O BB9 A 15 10.519 2.707 3.245 1.00 1.00 O HETATM 178 CB BB9 A 15 7.748 3.493 2.750 1.00 1.00 C HETATM 179 SG BB9 A 15 6.206 3.601 2.074 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.287 1.279 0.384 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.107 4.057 3.611 1.00 1.00 H new HETATM 181 N DHA A 16 10.378 1.279 1.500 1.00 1.00 N HETATM 182 CA DHA A 16 11.734 0.703 1.543 1.00 1.00 C HETATM 183 CB DHA A 16 12.669 0.977 2.442 1.00 1.00 C HETATM 184 C DHA A 16 11.979 -0.241 0.465 1.00 1.00 C HETATM 185 O DHA A 16 11.055 -0.437 -0.323 1.00 1.00 O HETATM 0 HB2 DHA A 16 13.643 0.492 2.380 1.00 1.00 H new HETATM 0 HB1 DHA A 16 12.464 1.687 3.243 1.00 1.00 H new HETATM 0 H2 DHA A 16 9.729 1.002 0.763 1.00 1.00 H new HETATM 189 N DHA A 17 13.170 -0.840 0.371 1.00 1.00 N HETATM 190 CA DHA A 17 13.578 -1.821 -0.652 1.00 1.00 C HETATM 191 CB DHA A 17 12.797 -2.335 -1.592 1.00 1.00 C HETATM 192 C DHA A 17 14.978 -2.199 -0.547 1.00 1.00 C HETATM 193 O DHA A 17 15.640 -1.680 0.349 1.00 1.00 O HETATM 0 HB2 DHA A 17 13.201 -3.056 -2.302 1.00 1.00 H new HETATM 0 HB1 DHA A 17 11.751 -2.036 -1.655 1.00 1.00 H new HETATM 0 H2 DHA A 17 13.849 -0.504 1.054 1.00 1.00 H new HETATM 197 N NH2 A 18 15.489 -3.075 -1.407 1.00 1.00 N TER 200 NH2 A 18