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 179:sc= 0.784 USER MOD Set 1.2: A 7 THR OG1 : rot -155:sc= -0.378 USER MOD Set 1.3: A 10 TS9 OG3 : rot 175:sc= 0.749 USER MOD Single : A 0 QUA O15 : rot -72:sc= 0.469 USER MOD Single : A 1 ILE N :NH3+ -167:sc= -3.94! (180deg=-4.14!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0693 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.942 -1.331 -0.485 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.163 -1.348 0.058 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.422 -1.726 -0.658 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.601 -1.735 0.024 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.313 -2.055 -2.005 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.705 -2.085 -0.691 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.465 -2.411 -2.710 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.021 -2.108 0.080 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.691 -2.426 -2.036 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.670 -0.834 0.016 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.964 -3.200 -0.495 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.376 -2.788 -4.185 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.175 -2.279 -4.779 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.962 -2.775 -2.699 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.407 -4.306 -4.325 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.004 -3.121 -2.019 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.968 -3.071 -0.091 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.562 -4.738 -3.788 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.337 -4.691 -3.908 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.343 -4.576 -5.379 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.797 -2.337 1.122 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.929 -3.361 -2.543 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.023 -2.740 -3.787 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.343 -2.035 -2.503 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.520 -0.875 0.502 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.250 -1.308 -4.887 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.228 -2.347 -4.702 1.00 1.00 H new ATOM 28 N ILE A 1 -5.466 -4.572 -0.191 1.00 1.00 N ATOM 29 CA ILE A 1 -5.710 -5.015 1.205 1.00 1.00 C ATOM 30 C ILE A 1 -4.407 -5.057 1.998 1.00 1.00 C ATOM 31 O ILE A 1 -4.373 -4.710 3.178 1.00 1.00 O ATOM 32 CB ILE A 1 -6.378 -6.412 1.242 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.522 -7.484 0.526 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.774 -6.343 0.638 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.260 -7.228 -0.953 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.372 -4.339 -0.645 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.384 -4.290 1.661 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.458 -6.713 2.287 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.564 -7.562 1.039 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.018 -8.449 0.628 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.233 -7.331 0.670 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.383 -5.641 1.208 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.707 -6.007 -0.397 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.652 -8.036 -1.360 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.209 -7.182 -1.488 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.731 -6.282 -1.070 1.00 1.00 H new ATOM 47 N ALA A 2 -3.338 -5.485 1.331 1.00 1.00 N ATOM 48 CA ALA A 2 -2.019 -5.565 1.950 1.00 1.00 C ATOM 49 C ALA A 2 -0.941 -5.793 0.897 1.00 1.00 C ATOM 50 O ALA A 2 -0.955 -6.805 0.196 1.00 1.00 O ATOM 51 CB ALA A 2 -1.986 -6.677 2.990 1.00 1.00 C ATOM 0 H ALA A 2 -3.361 -5.783 0.356 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.818 -4.616 2.447 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.995 -6.723 3.442 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.728 -6.475 3.762 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.211 -7.630 2.511 1.00 1.00 H new HETATM 57 N DHA A 3 -0.008 -4.847 0.802 1.00 1.00 N HETATM 58 CA DHA A 3 1.122 -4.832 -0.129 1.00 1.00 C HETATM 59 CB DHA A 3 1.246 -5.566 -1.223 1.00 1.00 C HETATM 60 C DHA A 3 2.149 -3.907 0.287 1.00 1.00 C HETATM 61 O DHA A 3 1.953 -3.290 1.330 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.136 -5.471 -1.845 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.458 -6.265 -1.502 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.003 -4.237 1.620 1.00 1.00 H new ATOM 65 N ALA A 4 3.227 -3.737 -0.458 1.00 1.00 N ATOM 66 CA ALA A 4 4.267 -2.800 -0.073 1.00 1.00 C ATOM 67 C ALA A 4 4.481 -1.753 -1.158 1.00 1.00 C ATOM 68 O ALA A 4 4.866 -2.082 -2.280 1.00 1.00 O ATOM 69 CB ALA A 4 5.548 -3.553 0.222 1.00 1.00 C ATOM 0 H ALA A 4 3.405 -4.234 -1.331 1.00 1.00 H new ATOM 0 HA ALA A 4 3.956 -2.275 0.830 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.327 -2.847 0.511 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.377 -4.257 1.036 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.863 -4.097 -0.668 1.00 1.00 H new ATOM 75 N SER A 5 4.218 -0.489 -0.813 1.00 1.00 N ATOM 76 CA SER A 5 4.297 0.624 -1.823 1.00 1.00 C ATOM 77 C SER A 5 3.256 0.488 -2.834 1.00 1.00 C ATOM 78 CB SER A 5 5.725 0.714 -2.434 1.00 1.00 C ATOM 0 H SER A 5 3.953 -0.194 0.127 1.00 1.00 H new ATOM 0 HA SER A 5 4.112 1.571 -1.316 1.00 1.00 H new HETATM 82 N BB9 A 6 2.009 0.819 -2.714 1.00 1.00 N HETATM 83 CA BB9 A 6 1.297 0.566 -3.832 1.00 1.00 C HETATM 84 C BB9 A 6 -0.118 0.852 -3.956 1.00 1.00 C HETATM 85 O BB9 A 6 -0.781 0.658 -4.975 1.00 1.00 O HETATM 86 CB BB9 A 6 2.058 -0.004 -4.894 1.00 1.00 C HETATM 87 SG BB9 A 6 3.649 -0.178 -4.375 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.552 1.232 -1.901 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.674 -0.280 -5.876 1.00 1.00 H new ATOM 89 N THR A 7 -0.649 1.336 -2.832 1.00 1.00 N ATOM 90 CA THR A 7 -1.979 1.933 -2.815 1.00 1.00 C ATOM 91 C THR A 7 -1.880 3.441 -2.629 1.00 1.00 C ATOM 92 O THR A 7 -0.822 3.963 -2.280 1.00 1.00 O ATOM 93 CB THR A 7 -2.877 1.335 -1.710 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.171 1.948 -1.745 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.263 1.525 -0.331 1.00 1.00 C ATOM 0 H THR A 7 -0.178 1.325 -1.927 1.00 1.00 H new ATOM 0 HA THR A 7 -2.440 1.707 -3.777 1.00 1.00 H new ATOM 0 HB THR A 7 -2.970 0.266 -1.899 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.587 1.884 -0.860 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.921 1.093 0.423 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.293 1.030 -0.293 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.135 2.589 -0.133 1.00 1.00 H new HETATM 103 N DBU A 8 -2.982 4.133 -2.862 1.00 1.00 N HETATM 104 CA DBU A 8 -3.067 5.592 -2.890 1.00 1.00 C HETATM 105 CB DBU A 8 -2.825 6.316 -3.970 1.00 1.00 C HETATM 106 CG DBU A 8 -2.425 5.677 -5.307 1.00 1.00 C HETATM 107 C DBU A 8 -3.441 6.231 -1.610 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.499 5.116 -5.179 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.215 5.003 -5.639 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.276 6.457 -6.053 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.912 7.401 -3.909 1.00 1.00 H new ATOM 113 N CYS A 9 -3.445 5.581 -0.484 1.00 1.00 N ATOM 114 CA CYS A 9 -3.857 6.429 0.635 1.00 1.00 C ATOM 115 C CYS A 9 -4.649 5.670 1.673 1.00 1.00 C ATOM 116 O CYS A 9 -5.395 6.297 2.426 1.00 1.00 O ATOM 117 CB CYS A 9 -4.677 7.583 0.064 1.00 1.00 C ATOM 118 SG CYS A 9 -3.922 7.893 -1.539 1.00 1.00 S ATOM 0 H CYS A 9 -3.207 4.605 -0.305 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.970 6.800 1.148 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.729 7.316 -0.034 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.630 8.463 0.705 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.492 4.349 1.716 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.140 3.525 2.728 1.00 1.00 C HETATM 124 C TS9 A 10 -4.073 2.933 3.650 1.00 1.00 C HETATM 125 CB TS9 A 10 -6.001 2.396 2.062 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.143 1.497 1.383 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.790 1.654 3.094 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.953 3.078 1.019 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.837 3.919 1.774 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.776 2.125 0.164 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.110 1.199 3.814 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.456 2.346 3.610 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.380 0.875 2.611 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.108 1.478 -0.406 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.411 1.515 0.807 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.399 2.698 -0.523 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.667 0.746 1.033 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.330 3.616 0.305 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.456 4.373 1.165 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.817 4.143 3.317 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.935 2.456 3.258 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.196 2.005 4.296 1.00 1.00 C HETATM 144 C BB9 A 11 -0.877 1.419 4.147 1.00 1.00 C HETATM 145 O BB9 A 11 -0.184 1.025 5.084 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.826 2.154 5.572 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.334 2.867 5.347 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.571 2.394 2.307 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.400 1.856 6.530 1.00 1.00 H new ATOM 149 N THR A 12 -0.481 1.333 2.875 1.00 1.00 N ATOM 150 CA THR A 12 0.828 0.781 2.520 1.00 1.00 C ATOM 151 C THR A 12 1.429 1.533 1.334 1.00 1.00 C ATOM 152 CB THR A 12 0.745 -0.731 2.217 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.405 -1.018 1.326 1.00 1.00 O ATOM 154 CG2 THR A 12 0.514 -1.537 3.483 1.00 1.00 C ATOM 0 H THR A 12 -1.043 1.636 2.079 1.00 1.00 H new ATOM 0 HA THR A 12 1.482 0.911 3.382 1.00 1.00 H new ATOM 0 HB THR A 12 1.692 -1.007 1.752 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.460 -2.597 3.235 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.337 -1.368 4.177 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.422 -1.225 3.947 1.00 1.00 H new HETATM 161 N BB9 A 13 2.577 1.270 0.794 1.00 1.00 N HETATM 162 CA BB9 A 13 2.849 2.099 -0.240 1.00 1.00 C HETATM 163 C BB9 A 13 4.145 1.947 -0.990 1.00 1.00 C HETATM 164 CB BB9 A 13 1.827 3.065 -0.500 1.00 1.00 C HETATM 165 SG BB9 A 13 0.580 2.840 0.608 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.248 0.549 1.060 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.851 3.821 -1.285 1.00 1.00 H new HETATM 168 N MH6 A 14 5.175 2.057 0.050 1.00 1.00 N HETATM 169 CA MH6 A 14 6.327 1.515 -0.144 1.00 1.00 C HETATM 170 C MH6 A 14 7.298 1.675 0.958 1.00 1.00 C HETATM 171 CB MH6 A 14 6.777 0.759 -1.326 1.00 1.00 C HETATM 174 N BB9 A 15 8.495 1.192 0.934 1.00 1.00 N HETATM 175 CA BB9 A 15 9.173 1.483 2.067 1.00 1.00 C HETATM 176 C BB9 A 15 10.539 1.063 2.305 1.00 1.00 C HETATM 177 O BB9 A 15 11.178 1.319 3.324 1.00 1.00 O HETATM 178 CB BB9 A 15 8.426 2.245 3.021 1.00 1.00 C HETATM 179 SG BB9 A 15 6.891 2.538 2.389 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.945 0.651 0.195 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.789 2.580 3.993 1.00 1.00 H new HETATM 181 N DHA A 16 11.034 0.350 1.289 1.00 1.00 N HETATM 182 CA DHA A 16 12.397 -0.203 1.191 1.00 1.00 C HETATM 183 CB DHA A 16 13.390 0.019 2.040 1.00 1.00 C HETATM 184 C DHA A 16 12.579 -1.059 0.028 1.00 1.00 C HETATM 185 O DHA A 16 11.610 -1.220 -0.715 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.363 -0.442 1.873 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.233 0.663 2.906 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.337 0.118 0.581 1.00 1.00 H new HETATM 189 N NH2 A 17 13.759 -1.627 -0.194 1.00 1.00 N TER 192 NH2 A 17