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 100:sc= -0.304 USER MOD Set 1.2: A 7 THR OG1 : rot 40:sc= -0.46 USER MOD Set 1.3: A 10 TS9 OG3 : rot -121:sc= 1.15 USER MOD Single : A 0 QUA O15 : rot -77:sc= 1.3 USER MOD Single : A 1 ILE N :NH3+ -170:sc= -0.154 (180deg=-0.209) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0384 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.590 -1.181 -0.413 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.557 -1.190 0.038 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.738 -1.661 -0.751 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.968 -1.677 -0.169 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.503 -2.062 -2.060 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.994 -2.116 -0.948 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.575 -2.507 -2.835 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.364 -2.130 -0.278 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.856 -2.534 -2.263 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.998 -0.855 -0.423 1.00 1.00 O HETATM 11 C7 QUA A 0 -6.284 -3.231 -0.874 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.338 -2.955 -4.278 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.129 -2.394 -4.801 1.00 1.00 O HETATM 14 C5 QUA A 0 -5.044 -2.981 -3.004 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.254 -4.474 -4.343 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.148 -3.297 -2.400 1.00 1.00 C HETATM 0 HC71 QUA A 0 -7.321 -3.027 -0.607 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.429 -4.820 -3.720 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.187 -4.906 -3.982 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.085 -4.785 -5.374 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -5.208 -2.349 0.778 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -7.003 -3.619 -2.994 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.996 -3.049 -4.091 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.496 -2.030 -2.476 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.648 -0.894 -1.155 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.280 -1.456 -5.040 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.176 -2.603 -4.880 1.00 1.00 H new ATOM 28 N ILE A 1 -5.938 -4.593 -0.365 1.00 1.00 N ATOM 29 CA ILE A 1 -6.305 -4.803 1.065 1.00 1.00 C ATOM 30 C ILE A 1 -5.070 -4.977 1.928 1.00 1.00 C ATOM 31 O ILE A 1 -5.123 -4.818 3.148 1.00 1.00 O ATOM 32 CB ILE A 1 -7.224 -6.032 1.233 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.625 -7.254 0.524 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.613 -5.722 0.694 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.377 -8.543 0.786 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.782 -4.310 -0.902 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.843 -3.912 1.390 1.00 1.00 H new ATOM 0 HB ILE A 1 -7.308 -6.265 2.294 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.607 -7.067 -0.550 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.590 -7.377 0.844 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -9.254 -6.595 0.817 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -9.037 -4.881 1.242 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.544 -5.468 -0.364 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.894 -9.361 0.252 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.373 -8.756 1.855 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.406 -8.441 0.440 1.00 1.00 H new ATOM 47 N ALA A 2 -3.953 -5.298 1.285 1.00 1.00 N ATOM 48 CA ALA A 2 -2.713 -5.561 1.994 1.00 1.00 C ATOM 49 C ALA A 2 -1.545 -5.677 1.021 1.00 1.00 C ATOM 50 O ALA A 2 -1.580 -6.482 0.091 1.00 1.00 O ATOM 51 CB ALA A 2 -2.857 -6.824 2.824 1.00 1.00 C ATOM 0 H ALA A 2 -3.884 -5.382 0.271 1.00 1.00 H new ATOM 0 HA ALA A 2 -2.503 -4.725 2.661 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.925 -7.019 3.355 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.665 -6.696 3.544 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -3.084 -7.665 2.170 1.00 1.00 H new HETATM 57 N DHA A 3 -0.510 -4.869 1.258 1.00 1.00 N HETATM 58 CA DHA A 3 0.642 -4.640 0.373 1.00 1.00 C HETATM 59 CB DHA A 3 0.814 -5.151 -0.839 1.00 1.00 C HETATM 60 C DHA A 3 1.619 -3.740 0.954 1.00 1.00 C HETATM 61 O DHA A 3 1.383 -3.300 2.076 1.00 1.00 O HETATM 0 HB2 DHA A 3 1.712 -4.912 -1.409 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.057 -5.810 -1.265 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.544 -4.426 2.176 1.00 1.00 H new ATOM 65 N ALA A 4 2.705 -3.421 0.264 1.00 1.00 N ATOM 66 CA ALA A 4 3.613 -2.373 0.704 1.00 1.00 C ATOM 67 C ALA A 4 3.981 -1.481 -0.473 1.00 1.00 C ATOM 68 O ALA A 4 4.610 -1.940 -1.426 1.00 1.00 O ATOM 69 CB ALA A 4 4.854 -2.983 1.335 1.00 1.00 C ATOM 0 H ALA A 4 2.979 -3.876 -0.607 1.00 1.00 H new ATOM 0 HA ALA A 4 3.117 -1.762 1.458 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.525 -2.188 1.660 1.00 1.00 H new ATOM 0 HB2 ALA A 4 4.565 -3.588 2.194 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.363 -3.611 0.604 1.00 1.00 H new ATOM 75 N SER A 5 3.572 -0.208 -0.404 1.00 1.00 N ATOM 76 CA SER A 5 3.663 0.709 -1.607 1.00 1.00 C ATOM 77 C SER A 5 2.639 0.360 -2.583 1.00 1.00 C ATOM 78 CB SER A 5 5.095 0.722 -2.217 1.00 1.00 C ATOM 0 H SER A 5 3.182 0.225 0.433 1.00 1.00 H new ATOM 0 HA SER A 5 3.471 1.731 -1.280 1.00 1.00 H new HETATM 82 N BB9 A 6 1.437 0.837 -2.653 1.00 1.00 N HETATM 83 CA BB9 A 6 0.726 0.302 -3.668 1.00 1.00 C HETATM 84 C BB9 A 6 -0.646 0.674 -3.952 1.00 1.00 C HETATM 85 O BB9 A 6 -1.312 0.230 -4.887 1.00 1.00 O HETATM 86 CB BB9 A 6 1.440 -0.664 -4.438 1.00 1.00 C HETATM 87 SG BB9 A 6 2.989 -0.817 -3.795 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.011 1.536 -2.045 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.049 -1.210 -5.297 1.00 1.00 H new ATOM 89 N THR A 7 -1.128 1.547 -3.071 1.00 1.00 N ATOM 90 CA THR A 7 -2.496 2.050 -3.150 1.00 1.00 C ATOM 91 C THR A 7 -2.536 3.556 -2.910 1.00 1.00 C ATOM 92 O THR A 7 -1.540 4.156 -2.505 1.00 1.00 O ATOM 93 CB THR A 7 -3.415 1.349 -2.128 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.747 1.868 -2.226 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.900 1.535 -0.706 1.00 1.00 C ATOM 0 H THR A 7 -0.588 1.922 -2.291 1.00 1.00 H new ATOM 0 HA THR A 7 -2.859 1.834 -4.155 1.00 1.00 H new ATOM 0 HB THR A 7 -3.420 0.284 -2.358 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.975 2.009 -3.169 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.568 1.030 -0.008 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.900 1.110 -0.623 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.863 2.598 -0.468 1.00 1.00 H new HETATM 103 N DBU A 8 -3.691 4.164 -3.163 1.00 1.00 N HETATM 104 CA DBU A 8 -3.940 5.602 -3.012 1.00 1.00 C HETATM 105 CB DBU A 8 -3.393 6.543 -3.775 1.00 1.00 C HETATM 106 CG DBU A 8 -2.419 6.231 -4.922 1.00 1.00 C HETATM 107 C DBU A 8 -4.875 5.973 -1.922 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.544 5.715 -4.526 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -2.913 5.595 -5.656 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.108 7.161 -5.398 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.647 7.584 -3.578 1.00 1.00 H new HETATM 113 N DCY A 9 -5.426 5.093 -1.126 1.00 1.00 N HETATM 114 CA DCY A 9 -6.316 5.733 -0.145 1.00 1.00 C HETATM 115 C DCY A 9 -6.329 5.056 1.211 1.00 1.00 C HETATM 116 O DCY A 9 -6.562 5.746 2.205 1.00 1.00 O HETATM 117 CB DCY A 9 -5.883 7.189 -0.006 1.00 1.00 C HETATM 118 SG DCY A 9 -5.303 7.629 -1.646 1.00 1.00 S HETATM 0 HB3 DCY A 9 -6.712 7.824 0.308 1.00 1.00 H new HETATM 0 HB2 DCY A 9 -5.096 7.302 0.739 1.00 1.00 H new HETATM 0 HA DCY A 9 -7.338 5.649 -0.515 1.00 1.00 H new HETATM 0 H DCY A 9 -4.887 4.268 -0.864 1.00 1.00 H new HETATM 122 N TS9 A 10 -6.094 3.747 1.274 1.00 1.00 N HETATM 123 CA TS9 A 10 -6.251 3.009 2.526 1.00 1.00 C HETATM 124 C TS9 A 10 -4.957 3.064 3.345 1.00 1.00 C HETATM 125 CB TS9 A 10 -6.697 1.531 2.253 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.645 0.839 1.606 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -7.044 0.837 3.535 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -7.941 1.589 1.296 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -8.887 2.463 1.926 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -8.617 0.255 1.008 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.173 0.827 4.190 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.861 1.366 4.026 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.351 -0.187 3.323 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.903 -0.421 0.538 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.971 -0.183 1.941 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -9.462 0.413 0.338 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.960 0.497 0.744 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -7.588 1.932 0.323 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -9.688 2.537 1.366 1.00 1.00 H new HETATM 0 HA TS9 A 10 -7.039 3.483 3.112 1.00 1.00 H new HETATM 142 N BB9 A 11 -3.816 2.554 2.997 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.866 2.771 3.941 1.00 1.00 C HETATM 144 C BB9 A 11 -1.490 2.319 3.834 1.00 1.00 C HETATM 145 O BB9 A 11 -0.634 2.522 4.696 1.00 1.00 O HETATM 146 CB BB9 A 11 -3.327 3.498 5.082 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.955 3.857 4.870 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -3.582 2.044 2.145 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.723 3.774 5.946 1.00 1.00 H new ATOM 149 N THR A 12 -1.224 1.657 2.708 1.00 1.00 N ATOM 150 CA THR A 12 0.129 1.169 2.425 1.00 1.00 C ATOM 151 C THR A 12 0.741 1.902 1.244 1.00 1.00 C ATOM 152 CB THR A 12 0.172 -0.351 2.180 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.909 -0.772 1.254 1.00 1.00 O ATOM 154 CG2 THR A 12 -0.020 -1.117 3.470 1.00 1.00 C ATOM 0 H THR A 12 -1.914 1.448 1.986 1.00 1.00 H new ATOM 0 HA THR A 12 0.720 1.375 3.318 1.00 1.00 H new ATOM 0 HB THR A 12 1.150 -0.569 1.750 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.015 -2.187 3.266 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.773 -0.855 4.170 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.987 -0.862 3.904 1.00 1.00 H new HETATM 161 N BB9 A 13 1.869 1.592 0.711 1.00 1.00 N HETATM 162 CA BB9 A 13 2.180 2.397 -0.318 1.00 1.00 C HETATM 163 C BB9 A 13 3.467 2.168 -1.051 1.00 1.00 C HETATM 164 CB BB9 A 13 1.202 3.406 -0.591 1.00 1.00 C HETATM 165 SG BB9 A 13 -0.059 3.239 0.515 1.00 1.00 S HETATM 0 HN1 BB9 A 13 2.504 0.841 0.981 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.262 4.155 -1.380 1.00 1.00 H new HETATM 168 N MH6 A 14 4.505 2.529 -0.071 1.00 1.00 N HETATM 169 CA MH6 A 14 5.669 1.984 -0.149 1.00 1.00 C HETATM 170 C MH6 A 14 6.643 2.409 0.880 1.00 1.00 C HETATM 171 CB MH6 A 14 6.133 0.994 -1.132 1.00 1.00 C HETATM 174 N BB9 A 15 7.843 1.940 0.961 1.00 1.00 N HETATM 175 CA BB9 A 15 8.526 2.493 1.989 1.00 1.00 C HETATM 176 C BB9 A 15 9.895 2.146 2.310 1.00 1.00 C HETATM 177 O BB9 A 15 10.538 2.642 3.234 1.00 1.00 O HETATM 178 CB BB9 A 15 7.778 3.455 2.741 1.00 1.00 C HETATM 179 SG BB9 A 15 6.237 3.582 2.069 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.291 1.242 0.368 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.144 4.012 3.604 1.00 1.00 H new HETATM 181 N DHA A 16 10.388 1.212 1.492 1.00 1.00 N HETATM 182 CA DHA A 16 11.742 0.629 1.539 1.00 1.00 C HETATM 183 CB DHA A 16 12.715 0.990 2.364 1.00 1.00 C HETATM 184 C DHA A 16 11.938 -0.431 0.562 1.00 1.00 C HETATM 185 O DHA A 16 10.981 -0.703 -0.162 1.00 1.00 O HETATM 0 HB2 DHA A 16 13.683 0.492 2.316 1.00 1.00 H new HETATM 0 HB1 DHA A 16 12.547 1.785 3.091 1.00 1.00 H new HETATM 0 H2 DHA A 16 9.706 0.864 0.818 1.00 1.00 H new HETATM 189 N DHA A 17 13.121 -1.048 0.487 1.00 1.00 N HETATM 190 CA DHA A 17 13.475 -2.152 -0.425 1.00 1.00 C HETATM 191 CB DHA A 17 12.647 -2.770 -1.255 1.00 1.00 C HETATM 192 C DHA A 17 14.876 -2.533 -0.340 1.00 1.00 C HETATM 193 O DHA A 17 15.585 -1.914 0.453 1.00 1.00 O HETATM 0 HB2 DHA A 17 13.013 -3.578 -1.889 1.00 1.00 H new HETATM 0 HB1 DHA A 17 11.600 -2.471 -1.304 1.00 1.00 H new HETATM 0 H2 DHA A 17 13.833 -0.636 1.090 1.00 1.00 H new HETATM 197 N NH2 A 18 15.340 -3.513 -1.107 1.00 1.00 N TER 200 NH2 A 18