USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 82 hydrogens (42 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 10 TS9 H2 : A 10 TS9 N : A 9 CYS C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H : A 10 TS9 N : A 9 CYS 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 -75:sc= 0.932 USER MOD Set 1.2: A 7 THR OG1 : rot 40:sc= -0.672 USER MOD Set 1.3: A 10 TS9 OG3 : rot -84:sc= 0.762 USER MOD Single : A 0 QUA O15 : rot -73:sc= 0.413 USER MOD Single : A 1 ILE N :NH3+ -167:sc= -3.91! (180deg=-4.11!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0501 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.939 -1.336 -0.477 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.165 -1.345 0.069 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.429 -1.717 -0.645 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.606 -1.720 0.041 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.325 -2.047 -1.992 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.714 -2.065 -0.672 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.480 -2.395 -2.694 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.028 -2.084 0.101 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.704 -2.405 -2.017 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.675 -0.807 0.038 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.974 -3.174 -0.474 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.396 -2.773 -4.169 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.190 -2.276 -4.764 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.978 -2.746 -2.679 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.439 -4.293 -4.312 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.019 -3.091 -1.998 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.977 -3.046 -0.067 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.597 -4.733 -3.777 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.372 -4.672 -3.894 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.379 -4.561 -5.367 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.803 -2.313 1.143 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.946 -3.327 -2.520 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.041 -2.706 -3.766 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.356 -2.034 -2.492 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.208 -0.175 0.624 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.261 -1.306 -4.886 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.246 -2.324 -4.683 1.00 1.00 H new ATOM 28 N ILE A 1 -5.474 -4.546 -0.179 1.00 1.00 N ATOM 29 CA ILE A 1 -5.720 -5.001 1.213 1.00 1.00 C ATOM 30 C ILE A 1 -4.415 -5.075 1.998 1.00 1.00 C ATOM 31 O ILE A 1 -4.371 -4.761 3.187 1.00 1.00 O ATOM 32 CB ILE A 1 -6.418 -6.383 1.239 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.592 -7.464 0.503 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.817 -6.277 0.649 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.344 -7.201 -0.976 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.378 -4.292 -0.626 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.378 -4.269 1.681 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.496 -6.695 2.281 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.629 -7.565 1.003 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.105 -8.420 0.604 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.297 -7.255 0.673 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.406 -5.569 1.233 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.752 -5.930 -0.382 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.757 -8.017 -1.397 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.298 -7.133 -1.498 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.799 -6.264 -1.093 1.00 1.00 H new ATOM 47 N ALA A 2 -3.350 -5.491 1.315 1.00 1.00 N ATOM 48 CA ALA A 2 -2.032 -5.605 1.931 1.00 1.00 C ATOM 49 C ALA A 2 -0.955 -5.814 0.872 1.00 1.00 C ATOM 50 O ALA A 2 -0.955 -6.823 0.167 1.00 1.00 O ATOM 51 CB ALA A 2 -2.009 -6.750 2.934 1.00 1.00 C ATOM 0 H ALA A 2 -3.376 -5.756 0.330 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.823 -4.673 2.457 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.018 -6.820 3.383 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.749 -6.566 3.713 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.243 -7.685 2.425 1.00 1.00 H new HETATM 57 N DHA A 3 -0.034 -4.854 0.776 1.00 1.00 N HETATM 58 CA DHA A 3 1.101 -4.829 -0.148 1.00 1.00 C HETATM 59 CB DHA A 3 1.233 -5.555 -1.247 1.00 1.00 C HETATM 60 C DHA A 3 2.128 -3.908 0.282 1.00 1.00 C HETATM 61 O DHA A 3 1.925 -3.301 1.332 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.126 -5.454 -1.863 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.448 -6.254 -1.536 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.036 -4.251 1.598 1.00 1.00 H new ATOM 65 N ALA A 4 3.208 -3.727 -0.457 1.00 1.00 N ATOM 66 CA ALA A 4 4.245 -2.791 -0.059 1.00 1.00 C ATOM 67 C ALA A 4 4.477 -1.748 -1.143 1.00 1.00 C ATOM 68 O ALA A 4 4.866 -2.081 -2.263 1.00 1.00 O ATOM 69 CB ALA A 4 5.519 -3.547 0.258 1.00 1.00 C ATOM 0 H ALA A 4 3.390 -4.215 -1.334 1.00 1.00 H new ATOM 0 HA ALA A 4 3.922 -2.262 0.838 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.295 -2.843 0.556 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.333 -4.248 1.072 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.846 -4.095 -0.626 1.00 1.00 H new ATOM 75 N SER A 5 4.228 -0.480 -0.800 1.00 1.00 N ATOM 76 CA SER A 5 4.321 0.630 -1.809 1.00 1.00 C ATOM 77 C SER A 5 3.291 0.498 -2.834 1.00 1.00 C ATOM 78 CB SER A 5 5.755 0.715 -2.407 1.00 1.00 C ATOM 0 H SER A 5 3.965 -0.181 0.139 1.00 1.00 H new ATOM 0 HA SER A 5 4.133 1.576 -1.301 1.00 1.00 H new HETATM 82 N BB9 A 6 2.039 0.818 -2.726 1.00 1.00 N HETATM 83 CA BB9 A 6 1.343 0.572 -3.857 1.00 1.00 C HETATM 84 C BB9 A 6 -0.074 0.848 -3.998 1.00 1.00 C HETATM 85 O BB9 A 6 -0.720 0.655 -5.028 1.00 1.00 O HETATM 86 CB BB9 A 6 2.122 0.019 -4.915 1.00 1.00 C HETATM 87 SG BB9 A 6 3.708 -0.149 -4.378 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.568 1.218 -1.914 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.753 -0.250 -5.905 1.00 1.00 H new ATOM 89 N THR A 7 -0.625 1.321 -2.879 1.00 1.00 N ATOM 90 CA THR A 7 -1.960 1.909 -2.879 1.00 1.00 C ATOM 91 C THR A 7 -1.871 3.420 -2.727 1.00 1.00 C ATOM 92 O THR A 7 -0.793 3.968 -2.499 1.00 1.00 O ATOM 93 CB THR A 7 -2.855 1.329 -1.761 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.153 1.933 -1.808 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.243 1.550 -0.386 1.00 1.00 C ATOM 0 H THR A 7 -0.168 1.308 -1.967 1.00 1.00 H new ATOM 0 HA THR A 7 -2.418 1.659 -3.836 1.00 1.00 H new ATOM 0 HB THR A 7 -2.941 0.255 -1.929 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.432 2.038 -2.742 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.899 1.130 0.376 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.270 1.060 -0.338 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.120 2.619 -0.210 1.00 1.00 H new HETATM 103 N DBU A 8 -3.005 4.089 -2.853 1.00 1.00 N HETATM 104 CA DBU A 8 -3.119 5.545 -2.892 1.00 1.00 C HETATM 105 CB DBU A 8 -2.905 6.262 -3.982 1.00 1.00 C HETATM 106 CG DBU A 8 -2.513 5.614 -5.317 1.00 1.00 C HETATM 107 C DBU A 8 -3.488 6.189 -1.612 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.576 5.070 -5.196 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.296 4.923 -5.630 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.388 6.388 -6.074 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.010 7.346 -3.931 1.00 1.00 H new ATOM 113 N CYS A 9 -3.477 5.547 -0.479 1.00 1.00 N ATOM 114 CA CYS A 9 -3.888 6.403 0.636 1.00 1.00 C ATOM 115 C CYS A 9 -4.659 5.648 1.695 1.00 1.00 C ATOM 116 O CYS A 9 -5.394 6.282 2.455 1.00 1.00 O ATOM 117 CB CYS A 9 -4.728 7.537 0.060 1.00 1.00 C ATOM 118 SG CYS A 9 -3.984 7.846 -1.549 1.00 1.00 S ATOM 0 H CYS A 9 -3.229 4.575 -0.294 1.00 1.00 H new ATOM 0 HA CYS A 9 -3.000 6.790 1.135 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.776 7.252 -0.032 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.693 8.423 0.694 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.498 4.328 1.749 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.123 3.512 2.784 1.00 1.00 C HETATM 124 C TS9 A 10 -4.038 2.939 3.698 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.990 2.371 2.143 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.155 1.543 1.354 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.659 1.548 3.201 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -7.055 3.054 1.217 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.928 3.789 2.086 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.882 2.104 0.360 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.903 1.095 3.842 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.308 2.185 3.801 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.253 0.765 2.731 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.221 1.538 -0.296 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.430 1.416 1.004 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.587 2.677 -0.242 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.053 1.936 0.462 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.519 3.674 0.498 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.616 4.240 1.553 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.793 4.132 3.380 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.906 2.456 3.296 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.149 2.024 4.332 1.00 1.00 C HETATM 144 C BB9 A 11 -0.831 1.437 4.173 1.00 1.00 C HETATM 145 O BB9 A 11 -0.125 1.056 5.107 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.757 2.197 5.615 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.270 2.905 5.401 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.556 2.377 2.341 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.315 1.917 6.571 1.00 1.00 H new ATOM 149 N THR A 12 -0.451 1.334 2.899 1.00 1.00 N ATOM 150 CA THR A 12 0.852 0.775 2.533 1.00 1.00 C ATOM 151 C THR A 12 1.448 1.528 1.345 1.00 1.00 C ATOM 152 CB THR A 12 0.755 -0.734 2.227 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.401 -1.012 1.337 1.00 1.00 O ATOM 154 CG2 THR A 12 0.519 -1.541 3.492 1.00 1.00 C ATOM 0 H THR A 12 -1.023 1.628 2.107 1.00 1.00 H new ATOM 0 HA THR A 12 1.515 0.897 3.389 1.00 1.00 H new ATOM 0 HB THR A 12 1.698 -1.015 1.759 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.456 -2.600 3.242 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.345 -1.381 4.185 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.413 -1.222 3.958 1.00 1.00 H new HETATM 161 N BB9 A 13 2.598 1.270 0.806 1.00 1.00 N HETATM 162 CA BB9 A 13 2.864 2.098 -0.229 1.00 1.00 C HETATM 163 C BB9 A 13 4.160 1.956 -0.982 1.00 1.00 C HETATM 164 CB BB9 A 13 1.834 3.056 -0.492 1.00 1.00 C HETATM 165 SG BB9 A 13 0.589 2.825 0.617 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.274 0.554 1.073 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.853 3.810 -1.279 1.00 1.00 H new HETATM 168 N MH6 A 14 5.192 2.083 0.058 1.00 1.00 N HETATM 169 CA MH6 A 14 6.346 1.543 -0.126 1.00 1.00 C HETATM 170 C MH6 A 14 7.317 1.723 0.973 1.00 1.00 C HETATM 171 CB MH6 A 14 6.800 0.768 -1.293 1.00 1.00 C HETATM 174 N BB9 A 15 8.523 1.260 0.946 1.00 1.00 N HETATM 175 CA BB9 A 15 9.202 1.567 2.074 1.00 1.00 C HETATM 176 C BB9 A 15 10.577 1.171 2.308 1.00 1.00 C HETATM 177 O BB9 A 15 11.212 1.440 3.327 1.00 1.00 O HETATM 178 CB BB9 A 15 8.446 2.322 3.028 1.00 1.00 C HETATM 179 SG BB9 A 15 6.904 2.586 2.402 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.978 0.724 0.207 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.808 2.668 3.996 1.00 1.00 H new HETATM 181 N DHA A 16 11.085 0.472 1.290 1.00 1.00 N HETATM 182 CA DHA A 16 12.460 -0.053 1.186 1.00 1.00 C HETATM 183 CB DHA A 16 13.440 0.158 2.054 1.00 1.00 C HETATM 184 C DHA A 16 12.672 -0.861 -0.004 1.00 1.00 C HETATM 185 O DHA A 16 11.716 -1.012 -0.765 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.424 -0.278 1.882 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.262 0.768 2.940 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.399 0.253 0.567 1.00 1.00 H new HETATM 189 N NH2 A 17 13.865 -1.401 -0.228 1.00 1.00 N TER 192 NH2 A 17