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 80:sc= -0.21 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.367 USER MOD Set 1.3: A 10 TS9 OG3 : rot -173:sc= 0.453 USER MOD Single : A 0 QUA O15 : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ -171:sc= -0.138 (180deg=-0.197) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.116 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.311 -1.150 -0.340 1.00 1.00 O HETATM 2 C11 QUA A 0 0.160 -1.207 0.093 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.012 -1.619 -0.743 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.254 -1.616 -0.190 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.759 -1.991 -2.057 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.275 -2.003 -1.000 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.826 -2.385 -2.865 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.658 -1.989 -0.359 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.121 -2.390 -2.322 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.249 -0.692 -0.488 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.603 -3.043 -0.998 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.571 -2.798 -4.314 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.352 -2.224 -4.805 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.306 -2.791 -3.097 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.486 -4.313 -4.419 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.432 -3.087 -2.521 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.638 -2.805 -0.752 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.669 -4.676 -3.795 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.424 -4.754 -4.082 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.304 -4.596 -5.456 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.528 -2.239 0.694 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.282 -3.376 -3.140 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.237 -2.841 -4.184 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.257 -1.975 -2.451 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.623 -0.591 -1.388 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.209 -2.504 -5.733 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.402 -2.432 -4.917 1.00 1.00 H new ATOM 28 N ILE A 1 -5.326 -4.423 -0.499 1.00 1.00 N ATOM 29 CA ILE A 1 -5.714 -4.620 0.928 1.00 1.00 C ATOM 30 C ILE A 1 -4.511 -5.038 1.771 1.00 1.00 C ATOM 31 O ILE A 1 -4.511 -4.884 2.992 1.00 1.00 O ATOM 32 CB ILE A 1 -6.827 -5.681 1.066 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.441 -6.967 0.325 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.147 -5.129 0.541 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.426 -8.101 0.513 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.119 -3.995 -1.018 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.091 -3.664 1.291 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.950 -5.924 2.122 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.352 -6.749 -0.739 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.458 -7.291 0.668 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.924 -5.886 0.643 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.425 -4.244 1.113 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.037 -4.862 -0.510 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -7.084 -8.975 -0.041 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.498 -8.348 1.572 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.405 -7.797 0.143 1.00 1.00 H new ATOM 47 N ALA A 2 -3.486 -5.567 1.105 1.00 1.00 N ATOM 48 CA ALA A 2 -2.265 -5.997 1.780 1.00 1.00 C ATOM 49 C ALA A 2 -1.109 -6.116 0.790 1.00 1.00 C ATOM 50 O ALA A 2 -1.119 -6.989 -0.077 1.00 1.00 O ATOM 51 CB ALA A 2 -2.487 -7.324 2.489 1.00 1.00 C ATOM 0 H ALA A 2 -3.478 -5.708 0.095 1.00 1.00 H new ATOM 0 HA ALA A 2 -2.006 -5.242 2.522 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.566 -7.629 2.987 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.280 -7.213 3.229 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.774 -8.082 1.760 1.00 1.00 H new HETATM 57 N DHA A 3 -0.119 -5.231 0.937 1.00 1.00 N HETATM 58 CA DHA A 3 1.071 -5.097 0.075 1.00 1.00 C HETATM 59 CB DHA A 3 1.334 -5.815 -1.007 1.00 1.00 C HETATM 60 C DHA A 3 1.982 -4.057 0.524 1.00 1.00 C HETATM 61 O DHA A 3 1.671 -3.435 1.539 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.247 -5.632 -1.573 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.637 -6.588 -1.331 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.229 -4.627 1.752 1.00 1.00 H new ATOM 65 N ALA A 4 3.092 -3.806 -0.173 1.00 1.00 N ATOM 66 CA ALA A 4 4.012 -2.734 0.198 1.00 1.00 C ATOM 67 C ALA A 4 4.224 -1.773 -0.969 1.00 1.00 C ATOM 68 O ALA A 4 4.524 -2.199 -2.084 1.00 1.00 O ATOM 69 CB ALA A 4 5.342 -3.316 0.652 1.00 1.00 C ATOM 0 H ALA A 4 3.374 -4.333 -0.999 1.00 1.00 H new ATOM 0 HA ALA A 4 3.572 -2.175 1.024 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.019 -2.507 0.926 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.181 -3.962 1.515 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.781 -3.897 -0.159 1.00 1.00 H new ATOM 75 N SER A 5 4.069 -0.473 -0.700 1.00 1.00 N ATOM 76 CA SER A 5 4.225 0.572 -1.775 1.00 1.00 C ATOM 77 C SER A 5 3.192 0.448 -2.797 1.00 1.00 C ATOM 78 CB SER A 5 5.661 0.537 -2.375 1.00 1.00 C ATOM 0 H SER A 5 3.841 -0.102 0.223 1.00 1.00 H new ATOM 0 HA SER A 5 4.090 1.552 -1.318 1.00 1.00 H new HETATM 82 N BB9 A 6 1.997 0.947 -2.758 1.00 1.00 N HETATM 83 CA BB9 A 6 1.278 0.654 -3.864 1.00 1.00 C HETATM 84 C BB9 A 6 -0.087 1.097 -4.063 1.00 1.00 C HETATM 85 O BB9 A 6 -0.765 0.842 -5.061 1.00 1.00 O HETATM 86 CB BB9 A 6 1.978 -0.132 -4.827 1.00 1.00 C HETATM 87 SG BB9 A 6 3.525 -0.441 -4.237 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.581 1.506 -2.013 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.580 -0.474 -5.782 1.00 1.00 H new ATOM 89 N THR A 7 -0.546 1.821 -3.045 1.00 1.00 N ATOM 90 CA THR A 7 -1.905 2.358 -3.032 1.00 1.00 C ATOM 91 C THR A 7 -1.904 3.851 -2.717 1.00 1.00 C ATOM 92 O THR A 7 -0.898 4.401 -2.268 1.00 1.00 O ATOM 93 CB THR A 7 -2.794 1.618 -2.009 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.100 2.206 -1.976 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.181 1.656 -0.616 1.00 1.00 C ATOM 0 H THR A 7 0.004 2.050 -2.217 1.00 1.00 H new ATOM 0 HA THR A 7 -2.317 2.205 -4.030 1.00 1.00 H new ATOM 0 HB THR A 7 -2.870 0.577 -2.323 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.657 1.729 -1.326 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.830 1.127 0.082 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.202 1.177 -0.636 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.071 2.692 -0.295 1.00 1.00 H new HETATM 103 N DBU A 8 -3.039 4.503 -2.955 1.00 1.00 N HETATM 104 CA DBU A 8 -3.244 5.941 -2.756 1.00 1.00 C HETATM 105 CB DBU A 8 -2.946 6.869 -3.659 1.00 1.00 C HETATM 106 CG DBU A 8 -2.345 6.537 -5.031 1.00 1.00 C HETATM 107 C DBU A 8 -3.824 6.325 -1.446 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.391 6.028 -4.897 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.028 5.889 -5.580 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.189 7.458 -5.592 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.137 7.914 -3.414 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.124 5.472 -0.522 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.636 6.082 0.572 1.00 1.00 C HETATM 115 C BB9 A 9 -5.058 5.366 1.758 1.00 1.00 C HETATM 116 O BB9 A 9 -5.522 5.899 2.767 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.728 7.506 0.464 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.147 7.967 -1.049 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.019 4.458 -0.538 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.110 8.179 1.231 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.895 4.050 1.652 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.276 3.143 2.731 1.00 1.00 C HETATM 122 C TS9 A 10 -4.073 2.900 3.647 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.845 1.801 2.150 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.875 1.216 1.301 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.191 0.846 3.250 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.120 2.159 1.311 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.137 2.515 2.257 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.642 1.052 0.404 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.297 0.624 3.833 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.945 1.294 3.897 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.583 -0.076 2.821 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.870 0.776 -0.314 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.905 0.182 1.006 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.525 1.405 -0.130 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.263 0.439 0.847 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.848 2.964 0.628 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.960 2.751 1.780 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.069 3.599 3.324 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.933 2.413 3.272 1.00 1.00 N HETATM 141 CA BB9 A 11 -2.065 2.319 4.308 1.00 1.00 C HETATM 142 C BB9 A 11 -0.715 1.807 4.179 1.00 1.00 C HETATM 143 O BB9 A 11 0.084 1.716 5.112 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.592 2.768 5.559 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.176 3.285 5.319 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.648 2.115 2.339 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.058 2.774 6.509 1.00 1.00 H new ATOM 147 N THR A 12 -0.412 1.440 2.935 1.00 1.00 N ATOM 148 CA THR A 12 0.905 0.901 2.598 1.00 1.00 C ATOM 149 C THR A 12 1.489 1.634 1.394 1.00 1.00 C ATOM 150 CB THR A 12 0.840 -0.618 2.341 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.210 -0.923 1.339 1.00 1.00 O ATOM 152 CG2 THR A 12 0.462 -1.376 3.604 1.00 1.00 C ATOM 0 H THR A 12 -1.057 1.505 2.147 1.00 1.00 H new ATOM 0 HA THR A 12 1.564 1.061 3.451 1.00 1.00 H new ATOM 0 HB THR A 12 1.828 -0.922 1.994 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.425 -2.444 3.390 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.206 -1.187 4.378 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.516 -1.041 3.951 1.00 1.00 H new HETATM 159 N BB9 A 13 2.604 1.330 0.812 1.00 1.00 N HETATM 160 CA BB9 A 13 2.869 2.152 -0.227 1.00 1.00 C HETATM 161 C BB9 A 13 4.127 1.951 -1.025 1.00 1.00 C HETATM 162 CB BB9 A 13 1.875 3.158 -0.448 1.00 1.00 C HETATM 163 SG BB9 A 13 0.661 2.974 0.705 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.255 0.581 1.049 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.900 3.916 -1.231 1.00 1.00 H new HETATM 166 N MH6 A 14 5.206 2.134 -0.037 1.00 1.00 N HETATM 167 CA MH6 A 14 6.324 1.517 -0.186 1.00 1.00 C HETATM 168 C MH6 A 14 7.338 1.773 0.858 1.00 1.00 C HETATM 169 CB MH6 A 14 6.704 0.593 -1.265 1.00 1.00 C HETATM 172 N BB9 A 15 8.513 1.239 0.860 1.00 1.00 N HETATM 173 CA BB9 A 15 9.241 1.641 1.926 1.00 1.00 C HETATM 174 C BB9 A 15 10.597 1.193 2.172 1.00 1.00 C HETATM 175 O BB9 A 15 11.280 1.546 3.133 1.00 1.00 O HETATM 176 CB BB9 A 15 8.560 2.551 2.795 1.00 1.00 C HETATM 177 SG BB9 A 15 7.017 2.829 2.177 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.915 0.590 0.183 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.970 2.991 3.704 1.00 1.00 H new HETATM 179 N DHA A 16 11.029 0.346 1.234 1.00 1.00 N HETATM 180 CA DHA A 16 12.352 -0.303 1.177 1.00 1.00 C HETATM 181 CB DHA A 16 13.329 -0.145 2.062 1.00 1.00 C HETATM 182 C DHA A 16 12.498 -1.172 0.014 1.00 1.00 C HETATM 183 O DHA A 16 11.535 -1.253 -0.748 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.274 -0.671 1.930 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.186 0.511 2.921 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.339 0.163 0.505 1.00 1.00 H new HETATM 187 N NH2 A 17 13.632 -1.837 -0.193 1.00 1.00 N TER 190 NH2 A 17