USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 80 hydrogens (43 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 BB9 HN2 : A 9 BB9 N : A 8 DBU C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H2 : A 10 TS9 N : A 9 BB9 C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H : A 10 TS9 N : A 9 BB9 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 -10:sc= 0.121 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.334 USER MOD Set 1.3: A 10 TS9 OG3 : rot 174:sc= 0.529 USER MOD Single : A 0 QUA O15 : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ -178:sc= -0.118 (180deg=-0.123) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0633 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.314 -1.171 -0.297 1.00 1.00 O HETATM 2 C11 QUA A 0 0.159 -1.215 0.124 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.004 -1.643 -0.716 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.252 -1.634 -0.176 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.736 -2.037 -2.021 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.263 -2.039 -0.991 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.793 -2.447 -2.835 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.655 -2.021 -0.367 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.092 -2.447 -2.304 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.261 -0.737 -0.545 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.574 -3.107 -0.990 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.522 -2.883 -4.274 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.304 -2.308 -4.766 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.269 -2.866 -3.084 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.429 -4.401 -4.351 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.396 -3.166 -2.512 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.615 -2.890 -0.750 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.617 -4.749 -3.713 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.368 -4.841 -4.015 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.236 -4.702 -5.381 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.538 -2.233 0.696 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.240 -3.469 -3.132 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.192 -2.926 -4.170 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.285 -2.026 -2.403 1.00 1.00 H new HETATM 0 H16 QUA A 0 -4.594 -0.104 -0.884 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.152 -2.603 -5.688 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.349 -2.533 -4.892 1.00 1.00 H new ATOM 28 N ILE A 1 -5.264 -4.473 -0.468 1.00 1.00 N ATOM 29 CA ILE A 1 -5.633 -4.653 0.966 1.00 1.00 C ATOM 30 C ILE A 1 -4.416 -5.041 1.803 1.00 1.00 C ATOM 31 O ILE A 1 -4.395 -4.842 3.018 1.00 1.00 O ATOM 32 CB ILE A 1 -6.727 -5.727 1.135 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.381 -6.980 0.321 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.080 -5.169 0.714 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.248 -8.178 0.650 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.102 -4.177 -1.008 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.019 -3.696 1.316 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.780 -6.009 2.187 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.479 -6.752 -0.740 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.337 -7.239 0.496 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.844 -5.936 0.838 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.327 -4.307 1.334 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.038 -4.864 -0.332 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.945 -9.026 0.036 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.132 -8.433 1.703 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.292 -7.938 0.448 1.00 1.00 H new ATOM 47 N ALA A 2 -3.406 -5.597 1.140 1.00 1.00 N ATOM 48 CA ALA A 2 -2.171 -5.996 1.809 1.00 1.00 C ATOM 49 C ALA A 2 -1.027 -6.116 0.809 1.00 1.00 C ATOM 50 O ALA A 2 -1.065 -6.962 -0.085 1.00 1.00 O ATOM 51 CB ALA A 2 -2.368 -7.313 2.546 1.00 1.00 C ATOM 0 H ALA A 2 -3.419 -5.782 0.137 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.912 -5.224 2.534 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.438 -7.597 3.039 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.154 -7.198 3.292 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.653 -8.089 1.835 1.00 1.00 H new HETATM 57 N DHA A 3 -0.016 -5.259 0.972 1.00 1.00 N HETATM 58 CA DHA A 3 1.176 -5.137 0.112 1.00 1.00 C HETATM 59 CB DHA A 3 1.460 -5.897 -0.936 1.00 1.00 C HETATM 60 C DHA A 3 2.063 -4.060 0.520 1.00 1.00 C HETATM 61 O DHA A 3 1.730 -3.402 1.506 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.372 -5.721 -1.506 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.781 -6.698 -1.228 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.145 -4.623 1.759 1.00 1.00 H new ATOM 65 N ALA A 4 3.173 -3.820 -0.175 1.00 1.00 N ATOM 66 CA ALA A 4 4.073 -2.722 0.166 1.00 1.00 C ATOM 67 C ALA A 4 4.230 -1.759 -1.007 1.00 1.00 C ATOM 68 O ALA A 4 4.506 -2.179 -2.131 1.00 1.00 O ATOM 69 CB ALA A 4 5.429 -3.267 0.589 1.00 1.00 C ATOM 0 H ALA A 4 3.471 -4.373 -0.979 1.00 1.00 H new ATOM 0 HA ALA A 4 3.638 -2.171 1.000 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.092 -2.439 0.841 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.307 -3.911 1.460 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.862 -3.842 -0.230 1.00 1.00 H new ATOM 75 N SER A 5 4.052 -0.464 -0.733 1.00 1.00 N ATOM 76 CA SER A 5 4.189 0.591 -1.803 1.00 1.00 C ATOM 77 C SER A 5 3.143 0.475 -2.816 1.00 1.00 C ATOM 78 CB SER A 5 5.618 0.573 -2.416 1.00 1.00 C ATOM 0 H SER A 5 3.817 -0.102 0.191 1.00 1.00 H new ATOM 0 HA SER A 5 4.051 1.566 -1.336 1.00 1.00 H new HETATM 82 N BB9 A 6 1.956 0.994 -2.775 1.00 1.00 N HETATM 83 CA BB9 A 6 1.226 0.701 -3.873 1.00 1.00 C HETATM 84 C BB9 A 6 -0.134 1.161 -4.072 1.00 1.00 C HETATM 85 O BB9 A 6 -0.823 0.898 -5.059 1.00 1.00 O HETATM 86 CB BB9 A 6 1.908 -0.105 -4.832 1.00 1.00 C HETATM 87 SG BB9 A 6 3.451 -0.433 -4.249 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.554 1.566 -2.033 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.499 -0.450 -5.782 1.00 1.00 H new ATOM 89 N THR A 7 -0.573 1.916 -3.066 1.00 1.00 N ATOM 90 CA THR A 7 -1.924 2.469 -3.054 1.00 1.00 C ATOM 91 C THR A 7 -1.911 3.953 -2.696 1.00 1.00 C ATOM 92 O THR A 7 -0.919 4.469 -2.183 1.00 1.00 O ATOM 93 CB THR A 7 -2.830 1.713 -2.060 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.113 2.347 -1.982 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.199 1.661 -0.675 1.00 1.00 C ATOM 0 H THR A 7 -0.012 2.158 -2.249 1.00 1.00 H new ATOM 0 HA THR A 7 -2.325 2.350 -4.061 1.00 1.00 H new ATOM 0 HB THR A 7 -2.951 0.692 -2.423 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.681 1.859 -1.350 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.859 1.123 0.005 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.239 1.148 -0.732 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.047 2.675 -0.306 1.00 1.00 H new HETATM 103 N DBU A 8 -3.021 4.633 -2.971 1.00 1.00 N HETATM 104 CA DBU A 8 -3.218 6.066 -2.733 1.00 1.00 C HETATM 105 CB DBU A 8 -2.909 7.019 -3.608 1.00 1.00 C HETATM 106 CG DBU A 8 -2.302 6.723 -4.987 1.00 1.00 C HETATM 107 C DBU A 8 -3.801 6.419 -1.416 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.351 6.204 -4.862 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -2.986 6.095 -5.558 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.137 7.659 -5.521 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.095 8.057 -3.334 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.128 5.543 -0.523 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.637 6.129 0.587 1.00 1.00 C HETATM 115 C BB9 A 9 -5.085 5.384 1.748 1.00 1.00 C HETATM 116 O BB9 A 9 -5.549 5.894 2.767 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.697 7.557 0.525 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.093 8.054 -0.967 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.045 4.528 -0.571 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.071 8.213 1.311 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.945 4.070 1.602 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.308 3.139 2.664 1.00 1.00 C HETATM 122 C TS9 A 10 -4.111 2.930 3.594 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.817 1.783 2.060 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.865 1.306 1.129 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.025 0.761 3.134 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.163 2.081 1.313 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.143 2.314 2.333 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.656 0.978 0.385 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.083 0.581 3.652 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.766 1.126 3.845 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.378 -0.169 2.688 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.910 0.793 -0.388 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.819 0.066 0.959 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.592 1.286 -0.080 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.129 0.415 0.818 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.994 2.934 0.656 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -9.009 2.508 1.917 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.126 3.558 3.249 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.965 2.444 3.238 1.00 1.00 N HETATM 141 CA BB9 A 11 -2.103 2.380 4.279 1.00 1.00 C HETATM 142 C BB9 A 11 -0.748 1.877 4.166 1.00 1.00 C HETATM 143 O BB9 A 11 0.049 1.810 5.101 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.639 2.855 5.516 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.227 3.354 5.256 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.672 2.128 2.313 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.109 2.889 6.468 1.00 1.00 H new ATOM 147 N THR A 12 -0.441 1.486 2.929 1.00 1.00 N ATOM 148 CA THR A 12 0.876 0.944 2.602 1.00 1.00 C ATOM 149 C THR A 12 1.458 1.660 1.386 1.00 1.00 C ATOM 150 CB THR A 12 0.815 -0.579 2.368 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.226 -0.901 1.360 1.00 1.00 O ATOM 152 CG2 THR A 12 0.428 -1.316 3.639 1.00 1.00 C ATOM 0 H THR A 12 -1.085 1.535 2.140 1.00 1.00 H new ATOM 0 HA THR A 12 1.534 1.118 3.454 1.00 1.00 H new ATOM 0 HB THR A 12 1.806 -0.888 2.034 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.393 -2.388 3.442 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.165 -1.113 4.416 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.553 -0.977 3.972 1.00 1.00 H new HETATM 159 N BB9 A 13 2.577 1.356 0.812 1.00 1.00 N HETATM 160 CA BB9 A 13 2.838 2.163 -0.240 1.00 1.00 C HETATM 161 C BB9 A 13 4.101 1.957 -1.030 1.00 1.00 C HETATM 162 CB BB9 A 13 1.837 3.155 -0.481 1.00 1.00 C HETATM 163 SG BB9 A 13 0.621 2.981 0.672 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.233 0.617 1.063 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.857 3.899 -1.277 1.00 1.00 H new HETATM 166 N MH6 A 14 5.170 2.097 -0.027 1.00 1.00 N HETATM 167 CA MH6 A 14 6.290 1.487 -0.198 1.00 1.00 C HETATM 168 C MH6 A 14 7.296 1.690 0.866 1.00 1.00 C HETATM 169 CB MH6 A 14 6.676 0.613 -1.318 1.00 1.00 C HETATM 172 N BB9 A 15 8.476 1.165 0.843 1.00 1.00 N HETATM 173 CA BB9 A 15 9.193 1.511 1.935 1.00 1.00 C HETATM 174 C BB9 A 15 10.548 1.069 2.175 1.00 1.00 C HETATM 175 O BB9 A 15 11.209 1.381 3.164 1.00 1.00 O HETATM 176 CB BB9 A 15 8.505 2.361 2.849 1.00 1.00 C HETATM 177 SG BB9 A 15 6.962 2.665 2.243 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.888 0.560 0.133 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.909 2.750 3.784 1.00 1.00 H new HETATM 179 N DHA A 16 11.007 0.279 1.205 1.00 1.00 N HETATM 180 CA DHA A 16 12.352 -0.312 1.135 1.00 1.00 C HETATM 181 CB DHA A 16 13.324 -0.132 2.016 1.00 1.00 C HETATM 182 C DHA A 16 12.547 -1.154 -0.030 1.00 1.00 C HETATM 183 O DHA A 16 11.602 -1.280 -0.808 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.289 -0.618 1.870 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.159 0.502 2.887 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.324 0.080 0.474 1.00 1.00 H new HETATM 187 N NH2 A 17 13.721 -1.746 -0.214 1.00 1.00 N TER 190 NH2 A 17