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 90:sc= -0.865 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.389 USER MOD Set 1.3: A 10 TS9 OG3 : rot -168:sc= -0.169 USER MOD Single : A 0 QUA O15 : rot 180:sc=-0.00835 USER MOD Single : A 1 ILE N :NH3+ -177:sc= -0.0826 (180deg=-0.0962) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0929 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.308 -1.112 -0.294 1.00 1.00 O HETATM 2 C11 QUA A 0 0.155 -1.175 0.129 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.006 -1.595 -0.718 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.250 -1.637 -0.171 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.737 -1.928 -2.039 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.258 -2.030 -0.996 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.789 -2.328 -2.863 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.645 -2.068 -0.363 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.086 -2.379 -2.327 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.269 -0.784 -0.458 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.560 -3.129 -1.037 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.514 -2.698 -4.319 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.315 -2.071 -4.792 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.256 -2.791 -3.120 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.377 -4.208 -4.455 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.377 -3.130 -2.560 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.602 -2.922 -0.793 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.551 -4.556 -3.835 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.301 -4.688 -4.132 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.181 -4.463 -5.496 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.513 -2.342 0.684 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.215 -3.425 -3.192 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.179 -2.812 -4.207 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.281 -1.878 -2.426 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.776 -0.728 -1.295 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.160 -2.325 -5.726 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.353 -2.347 -4.919 1.00 1.00 H new ATOM 28 N ILE A 1 -5.254 -4.515 -0.570 1.00 1.00 N ATOM 29 CA ILE A 1 -5.649 -4.755 0.849 1.00 1.00 C ATOM 30 C ILE A 1 -4.438 -5.121 1.703 1.00 1.00 C ATOM 31 O ILE A 1 -4.391 -4.818 2.895 1.00 1.00 O ATOM 32 CB ILE A 1 -6.704 -5.875 0.958 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.280 -7.099 0.137 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.063 -5.362 0.499 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.148 -8.319 0.367 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.087 -4.219 -1.117 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.081 -3.825 1.219 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.783 -6.180 2.002 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.305 -6.841 -0.922 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.247 -7.348 0.380 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.800 -6.161 0.580 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.366 -4.524 1.126 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.997 -5.034 -0.538 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.787 -9.144 -0.248 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.104 -8.604 1.418 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.178 -8.089 0.096 1.00 1.00 H new ATOM 47 N ALA A 2 -3.462 -5.775 1.079 1.00 1.00 N ATOM 48 CA ALA A 2 -2.236 -6.164 1.767 1.00 1.00 C ATOM 49 C ALA A 2 -1.072 -6.261 0.785 1.00 1.00 C ATOM 50 O ALA A 2 -1.020 -7.177 -0.035 1.00 1.00 O ATOM 51 CB ALA A 2 -2.431 -7.488 2.490 1.00 1.00 C ATOM 0 H ALA A 2 -3.497 -6.047 0.096 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.999 -5.396 2.503 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.507 -7.764 2.998 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.232 -7.388 3.222 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.693 -8.261 1.768 1.00 1.00 H new HETATM 57 N DHA A 3 -0.142 -5.309 0.889 1.00 1.00 N HETATM 58 CA DHA A 3 1.031 -5.133 0.014 1.00 1.00 C HETATM 59 CB DHA A 3 1.293 -5.827 -1.083 1.00 1.00 C HETATM 60 C DHA A 3 1.926 -4.081 0.469 1.00 1.00 C HETATM 61 O DHA A 3 1.616 -3.485 1.500 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.193 -5.615 -1.660 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.608 -6.610 -1.409 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.254 -4.722 1.715 1.00 1.00 H new ATOM 65 N ALA A 4 3.020 -3.797 -0.235 1.00 1.00 N ATOM 66 CA ALA A 4 3.929 -2.724 0.154 1.00 1.00 C ATOM 67 C ALA A 4 4.161 -1.759 -1.004 1.00 1.00 C ATOM 68 O ALA A 4 4.441 -2.183 -2.126 1.00 1.00 O ATOM 69 CB ALA A 4 5.253 -3.302 0.635 1.00 1.00 C ATOM 0 H ALA A 4 3.298 -4.297 -1.080 1.00 1.00 H new ATOM 0 HA ALA A 4 3.470 -2.169 0.972 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.922 -2.490 0.922 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.077 -3.948 1.495 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.710 -3.882 -0.167 1.00 1.00 H new ATOM 75 N SER A 5 4.039 -0.460 -0.722 1.00 1.00 N ATOM 76 CA SER A 5 4.213 0.591 -1.786 1.00 1.00 C ATOM 77 C SER A 5 3.185 0.484 -2.817 1.00 1.00 C ATOM 78 CB SER A 5 5.653 0.545 -2.374 1.00 1.00 C ATOM 0 H SER A 5 3.826 -0.093 0.206 1.00 1.00 H new ATOM 0 HA SER A 5 4.084 1.570 -1.325 1.00 1.00 H new HETATM 82 N BB9 A 6 1.979 0.955 -2.765 1.00 1.00 N HETATM 83 CA BB9 A 6 1.272 0.689 -3.883 1.00 1.00 C HETATM 84 C BB9 A 6 -0.102 1.109 -4.071 1.00 1.00 C HETATM 85 O BB9 A 6 -0.774 0.866 -5.074 1.00 1.00 O HETATM 86 CB BB9 A 6 1.991 -0.044 -4.872 1.00 1.00 C HETATM 87 SG BB9 A 6 3.542 -0.343 -4.289 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.548 1.475 -2.001 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.603 -0.358 -5.841 1.00 1.00 H new ATOM 89 N THR A 7 -0.573 1.803 -3.036 1.00 1.00 N ATOM 90 CA THR A 7 -1.946 2.305 -3.008 1.00 1.00 C ATOM 91 C THR A 7 -1.980 3.806 -2.737 1.00 1.00 C ATOM 92 O THR A 7 -0.984 4.393 -2.311 1.00 1.00 O ATOM 93 CB THR A 7 -2.795 1.573 -1.946 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.109 2.140 -1.892 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.146 1.655 -0.570 1.00 1.00 C ATOM 0 H THR A 7 -0.025 2.030 -2.206 1.00 1.00 H new ATOM 0 HA THR A 7 -2.373 2.111 -3.992 1.00 1.00 H new ATOM 0 HB THR A 7 -2.861 0.524 -2.233 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.641 1.669 -1.217 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.767 1.131 0.157 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.159 1.193 -0.605 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.047 2.700 -0.276 1.00 1.00 H new HETATM 103 N DBU A 8 -3.131 4.422 -2.988 1.00 1.00 N HETATM 104 CA DBU A 8 -3.369 5.862 -2.843 1.00 1.00 C HETATM 105 CB DBU A 8 -3.130 6.757 -3.796 1.00 1.00 C HETATM 106 CG DBU A 8 -2.569 6.381 -5.175 1.00 1.00 C HETATM 107 C DBU A 8 -3.911 6.286 -1.531 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.596 5.904 -5.054 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.252 5.691 -5.670 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.460 7.280 -5.781 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.342 7.806 -3.589 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.185 5.463 -0.572 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.665 6.107 0.517 1.00 1.00 C HETATM 115 C BB9 A 9 -5.054 5.431 1.738 1.00 1.00 C HETATM 116 O BB9 A 9 -5.487 6.000 2.741 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.759 7.528 0.366 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.221 7.941 -1.176 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.081 4.448 -0.560 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.119 8.226 1.122 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.898 4.112 1.674 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.213 3.249 2.809 1.00 1.00 C HETATM 122 C TS9 A 10 -3.976 3.092 3.693 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.753 1.858 2.324 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.792 1.257 1.473 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.025 0.958 3.488 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.066 2.123 1.511 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.055 2.526 2.467 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.593 0.937 0.712 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.104 0.801 4.049 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.771 1.417 4.137 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.398 -0.000 3.127 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.841 0.623 -0.012 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.812 0.111 1.389 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.503 1.227 0.187 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.195 0.490 1.015 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.841 2.880 0.759 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.901 2.707 2.006 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.004 3.712 3.399 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.860 2.546 3.326 1.00 1.00 N HETATM 141 CA BB9 A 11 -1.949 2.552 4.326 1.00 1.00 C HETATM 142 C BB9 A 11 -0.613 2.005 4.192 1.00 1.00 C HETATM 143 O BB9 A 11 0.227 1.997 5.092 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.411 3.147 5.541 1.00 1.00 C HETATM 145 SG BB9 A 11 -3.997 3.663 5.314 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.621 2.142 2.421 1.00 1.00 H new HETATM 0 HB BB9 A 11 -1.833 3.249 6.460 1.00 1.00 H new ATOM 147 N THR A 12 -0.377 1.506 2.980 1.00 1.00 N ATOM 148 CA THR A 12 0.921 0.935 2.626 1.00 1.00 C ATOM 149 C THR A 12 1.499 1.655 1.410 1.00 1.00 C ATOM 150 CB THR A 12 0.822 -0.585 2.380 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.226 -0.881 1.371 1.00 1.00 O ATOM 152 CG2 THR A 12 0.420 -1.322 3.648 1.00 1.00 C ATOM 0 H THR A 12 -1.066 1.485 2.228 1.00 1.00 H new ATOM 0 HA THR A 12 1.598 1.080 3.468 1.00 1.00 H new ATOM 0 HB THR A 12 1.805 -0.912 2.040 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.358 -2.391 3.444 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.164 -1.143 4.424 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.551 -0.961 3.986 1.00 1.00 H new HETATM 159 N BB9 A 13 2.612 1.351 0.827 1.00 1.00 N HETATM 160 CA BB9 A 13 2.868 2.163 -0.223 1.00 1.00 C HETATM 161 C BB9 A 13 4.124 1.962 -1.022 1.00 1.00 C HETATM 162 CB BB9 A 13 1.870 3.161 -0.450 1.00 1.00 C HETATM 163 SG BB9 A 13 0.661 2.984 0.710 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.269 0.610 1.071 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.888 3.911 -1.241 1.00 1.00 H new HETATM 166 N MH6 A 14 5.198 2.124 -0.027 1.00 1.00 N HETATM 167 CA MH6 A 14 6.309 1.492 -0.170 1.00 1.00 C HETATM 168 C MH6 A 14 7.316 1.727 0.886 1.00 1.00 C HETATM 169 CB MH6 A 14 6.684 0.571 -1.252 1.00 1.00 C HETATM 172 N BB9 A 15 8.483 1.174 0.897 1.00 1.00 N HETATM 173 CA BB9 A 15 9.206 1.557 1.973 1.00 1.00 C HETATM 174 C BB9 A 15 10.552 1.089 2.234 1.00 1.00 C HETATM 175 O BB9 A 15 11.224 1.419 3.210 1.00 1.00 O HETATM 176 CB BB9 A 15 8.528 2.472 2.842 1.00 1.00 C HETATM 177 SG BB9 A 15 6.996 2.777 2.208 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.882 0.524 0.220 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.934 2.899 3.759 1.00 1.00 H new HETATM 179 N DHA A 16 10.995 0.258 1.286 1.00 1.00 N HETATM 180 CA DHA A 16 12.312 -0.404 1.245 1.00 1.00 C HETATM 181 CB DHA A 16 13.223 -0.371 2.210 1.00 1.00 C HETATM 182 C DHA A 16 12.535 -1.129 -0.001 1.00 1.00 C HETATM 183 O DHA A 16 11.632 -1.100 -0.836 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.170 -0.895 2.083 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.024 0.180 3.129 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.358 0.176 0.493 1.00 1.00 H new HETATM 187 N NH2 A 17 13.677 -1.782 -0.206 1.00 1.00 N TER 190 NH2 A 17