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= 1.18 USER MOD Set 1.2: A 7 THR OG1 : rot 140:sc= -0.311 USER MOD Set 1.3: A 10 TS9 OG3 : rot -89:sc= 0.583 USER MOD Single : A 0 QUA O15 : rot -65:sc= 0.587 USER MOD Single : A 1 ILE N :NH3+ -167:sc= -3.88! (180deg=-4.09!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0858 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.907 -1.375 -0.521 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.194 -1.380 0.031 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.464 -1.746 -0.676 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.638 -1.745 0.016 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.367 -2.072 -2.023 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.750 -2.085 -0.692 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.528 -2.416 -2.720 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.061 -2.100 0.089 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.749 -2.422 -2.037 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.702 -0.819 0.032 1.00 1.00 O HETATM 11 C7 QUA A 0 -6.020 -3.183 -0.482 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.453 -2.790 -4.198 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.246 -2.302 -4.797 1.00 1.00 O HETATM 14 C5 QUA A 0 -5.027 -2.760 -2.692 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.513 -4.308 -4.343 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.068 -3.100 -2.006 1.00 1.00 C HETATM 0 HC71 QUA A 0 -7.020 -3.045 -0.072 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.674 -4.758 -3.812 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.448 -4.677 -3.922 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.459 -4.575 -5.398 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.829 -2.334 1.128 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.998 -3.332 -2.525 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.095 -2.722 -3.779 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.401 -2.060 -2.528 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.229 -0.190 0.616 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.251 -1.322 -4.791 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.299 -2.331 -4.709 1.00 1.00 H new ATOM 28 N ILE A 1 -5.537 -4.562 -0.185 1.00 1.00 N ATOM 29 CA ILE A 1 -5.753 -4.996 1.219 1.00 1.00 C ATOM 30 C ILE A 1 -4.435 -5.024 1.987 1.00 1.00 C ATOM 31 O ILE A 1 -4.383 -4.685 3.168 1.00 1.00 O ATOM 32 CB ILE A 1 -6.410 -6.397 1.279 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.553 -7.471 0.568 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.813 -6.347 0.689 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.294 -7.226 -0.913 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.453 -4.338 -0.624 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.424 -4.272 1.681 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.477 -6.685 2.328 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.593 -7.543 1.080 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.047 -8.437 0.678 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.264 -7.338 0.737 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.422 -5.644 1.257 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.759 -6.023 -0.350 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.685 -8.036 -1.315 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.244 -7.187 -1.447 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.768 -6.280 -1.039 1.00 1.00 H new ATOM 47 N ALA A 2 -3.373 -5.432 1.296 1.00 1.00 N ATOM 48 CA ALA A 2 -2.042 -5.499 1.888 1.00 1.00 C ATOM 49 C ALA A 2 -0.981 -5.698 0.810 1.00 1.00 C ATOM 50 O ALA A 2 -1.048 -6.653 0.036 1.00 1.00 O ATOM 51 CB ALA A 2 -1.969 -6.626 2.910 1.00 1.00 C ATOM 0 H ALA A 2 -3.411 -5.723 0.319 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.848 -4.554 2.394 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.969 -6.661 3.342 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.699 -6.449 3.700 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.187 -7.575 2.421 1.00 1.00 H new HETATM 57 N DHA A 3 -0.006 -4.790 0.773 1.00 1.00 N HETATM 58 CA DHA A 3 1.118 -4.758 -0.165 1.00 1.00 C HETATM 59 CB DHA A 3 1.215 -5.437 -1.297 1.00 1.00 C HETATM 60 C DHA A 3 2.174 -3.883 0.287 1.00 1.00 C HETATM 61 O DHA A 3 2.005 -3.315 1.363 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.104 -5.334 -1.920 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.406 -6.099 -1.607 1.00 1.00 H new HETATM 0 H2 DHA A 3 0.021 -4.224 1.621 1.00 1.00 H new ATOM 65 N ALA A 4 3.249 -3.702 -0.461 1.00 1.00 N ATOM 66 CA ALA A 4 4.304 -2.788 -0.058 1.00 1.00 C ATOM 67 C ALA A 4 4.539 -1.733 -1.130 1.00 1.00 C ATOM 68 O ALA A 4 4.939 -2.056 -2.249 1.00 1.00 O ATOM 69 CB ALA A 4 5.568 -3.568 0.235 1.00 1.00 C ATOM 0 H ALA A 4 3.414 -4.175 -1.349 1.00 1.00 H new ATOM 0 HA ALA A 4 4.001 -2.268 0.851 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.358 -2.880 0.537 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.379 -4.279 1.039 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.879 -4.107 -0.660 1.00 1.00 H new ATOM 75 N SER A 5 4.278 -0.470 -0.779 1.00 1.00 N ATOM 76 CA SER A 5 4.327 0.641 -1.794 1.00 1.00 C ATOM 77 C SER A 5 3.280 0.477 -2.795 1.00 1.00 C ATOM 78 CB SER A 5 5.746 0.756 -2.422 1.00 1.00 C ATOM 0 H SER A 5 4.035 -0.174 0.167 1.00 1.00 H new ATOM 0 HA SER A 5 4.131 1.586 -1.288 1.00 1.00 H new HETATM 82 N BB9 A 6 2.035 0.812 -2.679 1.00 1.00 N HETATM 83 CA BB9 A 6 1.318 0.527 -3.787 1.00 1.00 C HETATM 84 C BB9 A 6 -0.097 0.809 -3.912 1.00 1.00 C HETATM 85 O BB9 A 6 -0.764 0.587 -4.923 1.00 1.00 O HETATM 86 CB BB9 A 6 2.075 -0.072 -4.837 1.00 1.00 C HETATM 87 SG BB9 A 6 3.668 -0.231 -4.320 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.581 1.248 -1.876 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.687 -0.375 -5.809 1.00 1.00 H new ATOM 89 N THR A 7 -0.622 1.323 -2.800 1.00 1.00 N ATOM 90 CA THR A 7 -1.954 1.915 -2.791 1.00 1.00 C ATOM 91 C THR A 7 -1.862 3.426 -2.633 1.00 1.00 C ATOM 92 O THR A 7 -0.802 3.962 -2.309 1.00 1.00 O ATOM 93 CB THR A 7 -2.848 1.335 -1.675 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.131 1.972 -1.695 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.214 1.514 -0.304 1.00 1.00 C ATOM 0 H THR A 7 -0.145 1.340 -1.898 1.00 1.00 H new ATOM 0 HA THR A 7 -2.414 1.669 -3.748 1.00 1.00 H new ATOM 0 HB THR A 7 -2.962 0.267 -1.862 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.830 1.305 -1.528 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.871 1.094 0.458 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.253 1.001 -0.278 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.064 2.576 -0.109 1.00 1.00 H new HETATM 103 N DBU A 8 -2.973 4.104 -2.862 1.00 1.00 N HETATM 104 CA DBU A 8 -3.076 5.560 -2.905 1.00 1.00 C HETATM 105 CB DBU A 8 -2.850 6.276 -3.993 1.00 1.00 C HETATM 106 CG DBU A 8 -2.452 5.627 -5.325 1.00 1.00 C HETATM 107 C DBU A 8 -3.451 6.204 -1.628 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.519 5.077 -5.198 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.237 4.941 -5.644 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.317 6.401 -6.081 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.949 7.360 -3.942 1.00 1.00 H new ATOM 113 N CYS A 9 -3.431 5.563 -0.497 1.00 1.00 N ATOM 114 CA CYS A 9 -3.855 6.407 0.621 1.00 1.00 C ATOM 115 C CYS A 9 -4.630 5.631 1.659 1.00 1.00 C ATOM 116 O CYS A 9 -5.373 6.244 2.426 1.00 1.00 O ATOM 117 CB CYS A 9 -4.698 7.544 0.051 1.00 1.00 C ATOM 118 SG CYS A 9 -3.970 7.854 -1.567 1.00 1.00 S ATOM 0 H CYS A 9 -3.168 4.595 -0.314 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.975 6.799 1.131 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.747 7.261 -0.031 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.655 8.430 0.685 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.463 4.311 1.685 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.107 3.465 2.682 1.00 1.00 C HETATM 124 C TS9 A 10 -4.042 2.902 3.622 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.915 2.313 1.989 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.008 1.436 1.345 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.718 1.551 2.994 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.848 2.966 0.911 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.845 3.702 1.632 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.532 1.989 -0.034 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.051 1.115 3.738 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.419 2.225 3.486 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.271 0.757 2.492 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.778 1.423 -0.580 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.155 1.304 0.540 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.154 2.540 -0.740 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -4.851 1.743 0.428 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.224 3.584 0.265 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.456 4.133 0.998 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.815 4.058 3.261 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.908 2.407 3.245 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.168 1.989 4.294 1.00 1.00 C HETATM 144 C BB9 A 11 -0.852 1.395 4.154 1.00 1.00 C HETATM 145 O BB9 A 11 -0.152 1.022 5.097 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.791 2.182 5.568 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.299 2.895 5.323 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.547 2.312 2.296 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.363 1.913 6.534 1.00 1.00 H new ATOM 149 N THR A 12 -0.468 1.277 2.883 1.00 1.00 N ATOM 150 CA THR A 12 0.837 0.723 2.523 1.00 1.00 C ATOM 151 C THR A 12 1.444 1.498 1.356 1.00 1.00 C ATOM 152 CB THR A 12 0.740 -0.780 2.187 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.422 -1.043 1.300 1.00 1.00 O ATOM 154 CG2 THR A 12 0.511 -1.610 3.438 1.00 1.00 C ATOM 0 H THR A 12 -1.041 1.557 2.087 1.00 1.00 H new ATOM 0 HA THR A 12 1.492 0.826 3.388 1.00 1.00 H new ATOM 0 HB THR A 12 1.680 -1.051 1.707 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.447 -2.664 3.169 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.340 -1.462 4.130 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.419 -1.300 3.915 1.00 1.00 H new HETATM 161 N BB9 A 13 2.590 1.243 0.805 1.00 1.00 N HETATM 162 CA BB9 A 13 2.862 2.098 -0.207 1.00 1.00 C HETATM 163 C BB9 A 13 4.153 1.968 -0.971 1.00 1.00 C HETATM 164 CB BB9 A 13 1.841 3.074 -0.438 1.00 1.00 C HETATM 165 SG BB9 A 13 0.597 2.826 0.668 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.259 0.512 1.049 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.865 3.850 -1.204 1.00 1.00 H new HETATM 168 N MH6 A 14 5.197 2.119 0.053 1.00 1.00 N HETATM 169 CA MH6 A 14 6.359 1.605 -0.153 1.00 1.00 C HETATM 170 C MH6 A 14 7.346 1.810 0.928 1.00 1.00 C HETATM 171 CB MH6 A 14 6.811 0.844 -1.330 1.00 1.00 C HETATM 174 N BB9 A 15 8.561 1.374 0.880 1.00 1.00 N HETATM 175 CA BB9 A 15 9.253 1.698 1.995 1.00 1.00 C HETATM 176 C BB9 A 15 10.640 1.333 2.203 1.00 1.00 C HETATM 177 O BB9 A 15 11.289 1.615 3.208 1.00 1.00 O HETATM 178 CB BB9 A 15 8.498 2.437 2.962 1.00 1.00 C HETATM 179 SG BB9 A 15 6.939 2.666 2.362 1.00 1.00 S HETATM 0 HN1 BB9 A 15 9.014 0.847 0.134 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.869 2.792 3.924 1.00 1.00 H new HETATM 181 N DHA A 16 11.143 0.645 1.173 1.00 1.00 N HETATM 182 CA DHA A 16 12.523 0.139 1.047 1.00 1.00 C HETATM 183 CB DHA A 16 13.503 0.326 1.920 1.00 1.00 C HETATM 184 C DHA A 16 12.739 -0.621 -0.174 1.00 1.00 C HETATM 185 O DHA A 16 11.782 -0.753 -0.937 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.491 -0.094 1.729 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.321 0.899 2.829 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.458 0.446 0.443 1.00 1.00 H new HETATM 189 N NH2 A 17 13.938 -1.138 -0.425 1.00 1.00 N TER 192 NH2 A 17