USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=5 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 80:sc= -0.27 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.154 USER MOD Set 1.3: A 10 TS9 OG3 : rot -176:sc= 0.146 USER MOD Single : A 0 QUA O15 : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ 180:sc= -0.0805 (180deg=-0.0805) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0905 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.321 -1.134 -0.288 1.00 1.00 O HETATM 2 C11 QUA A 0 0.167 -1.204 0.135 1.00 1.00 C HETATM 3 C2 QUA A 0 -0.990 -1.637 -0.708 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.238 -1.645 -0.170 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.715 -2.016 -2.015 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.245 -2.052 -0.990 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.766 -2.429 -2.834 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.636 -2.052 -0.367 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.067 -2.447 -2.307 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.246 -0.765 -0.515 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.557 -3.126 -1.009 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.484 -2.849 -4.276 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.265 -2.265 -4.753 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.236 -2.871 -3.093 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.383 -4.364 -4.369 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.365 -3.179 -2.530 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.598 -2.902 -0.778 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.573 -4.715 -3.730 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.322 -4.812 -4.043 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.182 -4.653 -5.401 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.515 -2.289 0.690 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.202 -3.485 -3.158 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.152 -2.928 -4.178 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.306 -1.991 -2.395 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.610 -0.678 -1.421 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.106 -2.550 -5.677 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.309 -2.496 -4.895 1.00 1.00 H new ATOM 28 N ILE A 1 -5.261 -4.499 -0.496 1.00 1.00 N ATOM 29 CA ILE A 1 -5.634 -4.685 0.937 1.00 1.00 C ATOM 30 C ILE A 1 -4.406 -4.999 1.788 1.00 1.00 C ATOM 31 O ILE A 1 -4.370 -4.695 2.980 1.00 1.00 O ATOM 32 CB ILE A 1 -6.668 -5.818 1.105 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.257 -7.044 0.280 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.051 -5.329 0.696 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.053 -8.291 0.602 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.114 -4.287 -1.052 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.076 -3.748 1.275 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.702 -6.111 2.154 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.373 -6.813 -0.779 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.199 -7.246 0.448 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.773 -6.136 0.818 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.339 -4.486 1.324 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.032 -5.014 -0.347 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.706 -9.115 -0.021 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.918 -8.548 1.653 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.110 -8.109 0.406 1.00 1.00 H new ATOM 47 N ALA A 2 -3.405 -5.610 1.161 1.00 1.00 N ATOM 48 CA ALA A 2 -2.167 -5.964 1.848 1.00 1.00 C ATOM 49 C ALA A 2 -1.018 -6.117 0.856 1.00 1.00 C ATOM 50 O ALA A 2 -1.018 -7.034 0.038 1.00 1.00 O ATOM 51 CB ALA A 2 -2.350 -7.247 2.643 1.00 1.00 C ATOM 0 H ALA A 2 -3.427 -5.871 0.175 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.919 -5.156 2.537 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.418 -7.497 3.149 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.139 -7.107 3.382 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.625 -8.057 1.968 1.00 1.00 H new HETATM 57 N DHA A 3 -0.043 -5.209 0.950 1.00 1.00 N HETATM 58 CA DHA A 3 1.141 -5.103 0.078 1.00 1.00 C HETATM 59 CB DHA A 3 1.403 -5.864 -0.975 1.00 1.00 C HETATM 60 C DHA A 3 2.050 -4.043 0.482 1.00 1.00 C HETATM 61 O DHA A 3 1.739 -3.384 1.474 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.312 -5.700 -1.554 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.709 -6.654 -1.262 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.153 -4.573 1.740 1.00 1.00 H new ATOM 65 N ALA A 4 3.157 -3.819 -0.223 1.00 1.00 N ATOM 66 CA ALA A 4 4.080 -2.739 0.116 1.00 1.00 C ATOM 67 C ALA A 4 4.221 -1.760 -1.044 1.00 1.00 C ATOM 68 O ALA A 4 4.488 -2.163 -2.176 1.00 1.00 O ATOM 69 CB ALA A 4 5.439 -3.308 0.498 1.00 1.00 C ATOM 0 H ALA A 4 3.436 -4.372 -1.033 1.00 1.00 H new ATOM 0 HA ALA A 4 3.673 -2.197 0.970 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.118 -2.493 0.748 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.329 -3.966 1.360 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.845 -3.874 -0.340 1.00 1.00 H new ATOM 75 N SER A 5 4.036 -0.469 -0.752 1.00 1.00 N ATOM 76 CA SER A 5 4.178 0.599 -1.806 1.00 1.00 C ATOM 77 C SER A 5 3.138 0.493 -2.825 1.00 1.00 C ATOM 78 CB SER A 5 5.610 0.584 -2.412 1.00 1.00 C ATOM 0 H SER A 5 3.793 -0.121 0.175 1.00 1.00 H new ATOM 0 HA SER A 5 4.038 1.569 -1.329 1.00 1.00 H new HETATM 82 N BB9 A 6 1.942 0.992 -2.771 1.00 1.00 N HETATM 83 CA BB9 A 6 1.218 0.717 -3.878 1.00 1.00 C HETATM 84 C BB9 A 6 -0.148 1.163 -4.063 1.00 1.00 C HETATM 85 O BB9 A 6 -0.835 0.916 -5.055 1.00 1.00 O HETATM 86 CB BB9 A 6 1.913 -0.053 -4.857 1.00 1.00 C HETATM 87 SG BB9 A 6 3.462 -0.373 -4.281 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.530 1.538 -2.015 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.509 -0.379 -5.816 1.00 1.00 H new ATOM 89 N THR A 7 -0.594 1.885 -3.037 1.00 1.00 N ATOM 90 CA THR A 7 -1.952 2.424 -3.007 1.00 1.00 C ATOM 91 C THR A 7 -1.948 3.904 -2.636 1.00 1.00 C ATOM 92 O THR A 7 -0.988 4.405 -2.051 1.00 1.00 O ATOM 93 CB THR A 7 -2.844 1.649 -2.014 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.142 2.250 -1.951 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.225 1.622 -0.623 1.00 1.00 C ATOM 0 H THR A 7 -0.034 2.110 -2.215 1.00 1.00 H new ATOM 0 HA THR A 7 -2.362 2.309 -4.010 1.00 1.00 H new ATOM 0 HB THR A 7 -2.932 0.623 -2.371 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.703 1.752 -1.320 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.876 1.069 0.054 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.251 1.135 -0.668 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.105 2.642 -0.259 1.00 1.00 H new HETATM 103 N DBU A 8 -3.029 4.599 -2.981 1.00 1.00 N HETATM 104 CA DBU A 8 -3.217 6.036 -2.758 1.00 1.00 C HETATM 105 CB DBU A 8 -2.907 6.976 -3.643 1.00 1.00 C HETATM 106 CG DBU A 8 -2.307 6.658 -5.020 1.00 1.00 C HETATM 107 C DBU A 8 -3.795 6.407 -1.443 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.359 6.135 -4.892 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -2.997 6.027 -5.580 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.139 7.586 -5.567 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.086 8.019 -3.381 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.121 5.542 -0.538 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.621 6.142 0.567 1.00 1.00 C HETATM 115 C BB9 A 9 -5.067 5.413 1.738 1.00 1.00 C HETATM 116 O BB9 A 9 -5.524 5.936 2.754 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.677 7.570 0.488 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.077 8.048 -1.012 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.043 4.526 -0.575 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.046 8.236 1.268 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.933 4.097 1.605 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.300 3.175 2.675 1.00 1.00 C HETATM 122 C TS9 A 10 -4.104 2.962 3.604 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.816 1.817 2.085 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.829 1.283 1.222 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.111 0.836 3.177 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.110 2.126 1.255 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.132 2.445 2.209 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.597 0.998 0.355 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.204 0.646 3.750 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.877 1.244 3.836 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.467 -0.097 2.741 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.821 0.749 -0.368 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.823 0.121 0.961 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.496 1.316 -0.173 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.170 0.466 0.801 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.874 2.939 0.569 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.967 2.649 1.738 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.115 3.607 3.256 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.962 2.465 3.248 1.00 1.00 N HETATM 141 CA BB9 A 11 -2.099 2.398 4.288 1.00 1.00 C HETATM 142 C BB9 A 11 -0.749 1.881 4.176 1.00 1.00 C HETATM 143 O BB9 A 11 0.050 1.818 5.111 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.630 2.883 5.525 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.213 3.395 5.264 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.674 2.141 2.325 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.099 2.916 6.476 1.00 1.00 H new ATOM 147 N THR A 12 -0.448 1.470 2.945 1.00 1.00 N ATOM 148 CA THR A 12 0.873 0.935 2.616 1.00 1.00 C ATOM 149 C THR A 12 1.449 1.653 1.397 1.00 1.00 C ATOM 150 CB THR A 12 0.822 -0.588 2.383 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.217 -0.918 1.377 1.00 1.00 O ATOM 152 CG2 THR A 12 0.440 -1.329 3.654 1.00 1.00 C ATOM 0 H THR A 12 -1.099 1.497 2.160 1.00 1.00 H new ATOM 0 HA THR A 12 1.530 1.114 3.467 1.00 1.00 H new ATOM 0 HB THR A 12 1.815 -0.889 2.049 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.413 -2.401 3.456 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.176 -1.122 4.431 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.543 -0.997 3.987 1.00 1.00 H new HETATM 159 N BB9 A 13 2.568 1.354 0.823 1.00 1.00 N HETATM 160 CA BB9 A 13 2.823 2.158 -0.232 1.00 1.00 C HETATM 161 C BB9 A 13 4.087 1.959 -1.022 1.00 1.00 C HETATM 162 CB BB9 A 13 1.815 3.144 -0.475 1.00 1.00 C HETATM 163 SG BB9 A 13 0.601 2.966 0.679 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.230 0.621 1.077 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.830 3.886 -1.273 1.00 1.00 H new HETATM 166 N MH6 A 14 5.156 2.097 -0.018 1.00 1.00 N HETATM 167 CA MH6 A 14 6.274 1.481 -0.186 1.00 1.00 C HETATM 168 C MH6 A 14 7.279 1.686 0.878 1.00 1.00 C HETATM 169 CB MH6 A 14 6.656 0.602 -1.301 1.00 1.00 C HETATM 172 N BB9 A 15 8.455 1.155 0.860 1.00 1.00 N HETATM 173 CA BB9 A 15 9.176 1.502 1.950 1.00 1.00 C HETATM 174 C BB9 A 15 10.532 1.046 2.182 1.00 1.00 C HETATM 175 O BB9 A 15 11.210 1.356 3.160 1.00 1.00 O HETATM 176 CB BB9 A 15 8.488 2.365 2.860 1.00 1.00 C HETATM 177 SG BB9 A 15 6.947 2.672 2.246 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.863 0.544 0.152 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.892 2.758 3.793 1.00 1.00 H new HETATM 179 N DHA A 16 10.965 0.233 1.214 1.00 1.00 N HETATM 180 CA DHA A 16 12.305 -0.377 1.115 1.00 1.00 C HETATM 181 CB DHA A 16 13.329 -0.131 1.924 1.00 1.00 C HETATM 182 C DHA A 16 12.411 -1.317 0.003 1.00 1.00 C HETATM 183 O DHA A 16 11.407 -1.479 -0.690 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.282 -0.636 1.766 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.216 0.576 2.746 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.239 -0.019 0.544 1.00 1.00 H new HETATM 187 N NH2 A 17 13.553 -1.958 -0.232 1.00 1.00 N TER 190 NH2 A 17