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 180:sc= 0.0196 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.481 USER MOD Set 1.3: A 10 TS9 OG3 : rot 140:sc= 0.0186 USER MOD Single : A 0 QUA O15 : rot -69:sc= 0.709 USER MOD Single : A 1 ILE N :NH3+ -166:sc= -3.92! (180deg=-4.13!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0627 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.937 -1.358 -0.484 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.171 -1.364 0.054 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.430 -1.737 -0.666 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.613 -1.734 0.010 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.315 -2.071 -2.010 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.714 -2.080 -0.711 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.466 -2.423 -2.721 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.035 -2.093 0.052 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.695 -2.426 -2.055 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.680 -0.815 -0.024 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.977 -3.184 -0.527 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.370 -2.807 -4.193 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.154 -2.322 -4.777 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.964 -2.769 -2.724 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.425 -4.326 -4.326 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.010 -3.108 -2.050 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.983 -3.053 -0.129 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.593 -4.769 -3.780 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.365 -4.693 -3.915 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.356 -4.602 -5.378 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.820 -2.316 1.097 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.934 -3.344 -2.578 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.019 -2.735 -3.812 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.343 -2.059 -2.502 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.526 -0.845 0.470 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.189 -1.345 -4.842 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.209 -2.353 -4.721 1.00 1.00 H new ATOM 28 N ILE A 1 -5.481 -4.555 -0.224 1.00 1.00 N ATOM 29 CA ILE A 1 -5.709 -4.993 1.176 1.00 1.00 C ATOM 30 C ILE A 1 -4.391 -5.077 1.940 1.00 1.00 C ATOM 31 O ILE A 1 -4.329 -4.763 3.130 1.00 1.00 O ATOM 32 CB ILE A 1 -6.422 -6.366 1.227 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.613 -7.467 0.504 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.823 -6.255 0.642 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.353 -7.217 -0.976 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.387 -4.277 -0.653 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.350 -4.248 1.647 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.497 -6.659 2.274 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.655 -7.582 1.010 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.144 -8.413 0.608 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.313 -7.228 0.684 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.401 -5.532 1.217 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.759 -5.926 -0.395 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.779 -8.046 -1.390 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.303 -7.135 -1.504 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.790 -6.291 -1.095 1.00 1.00 H new ATOM 47 N ALA A 2 -3.339 -5.503 1.244 1.00 1.00 N ATOM 48 CA ALA A 2 -2.017 -5.635 1.844 1.00 1.00 C ATOM 49 C ALA A 2 -0.944 -5.811 0.773 1.00 1.00 C ATOM 50 O ALA A 2 -0.982 -6.771 0.004 1.00 1.00 O ATOM 51 CB ALA A 2 -1.989 -6.810 2.814 1.00 1.00 C ATOM 0 H ALA A 2 -3.379 -5.763 0.259 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.803 -4.718 2.393 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.995 -6.895 3.254 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.722 -6.647 3.604 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.229 -7.729 2.279 1.00 1.00 H new HETATM 57 N DHA A 3 0.009 -4.879 0.739 1.00 1.00 N HETATM 58 CA DHA A 3 1.164 -4.844 -0.162 1.00 1.00 C HETATM 59 CB DHA A 3 1.327 -5.569 -1.259 1.00 1.00 C HETATM 60 C DHA A 3 2.170 -3.911 0.286 1.00 1.00 C HETATM 61 O DHA A 3 1.941 -3.305 1.329 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.233 -5.459 -1.856 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.555 -6.276 -1.565 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.015 -4.275 1.561 1.00 1.00 H new ATOM 65 N ALA A 4 3.265 -3.725 -0.429 1.00 1.00 N ATOM 66 CA ALA A 4 4.280 -2.768 -0.020 1.00 1.00 C ATOM 67 C ALA A 4 4.508 -1.728 -1.106 1.00 1.00 C ATOM 68 O ALA A 4 4.906 -2.064 -2.222 1.00 1.00 O ATOM 69 CB ALA A 4 5.563 -3.500 0.316 1.00 1.00 C ATOM 0 H ALA A 4 3.475 -4.222 -1.294 1.00 1.00 H new ATOM 0 HA ALA A 4 3.936 -2.241 0.870 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.323 -2.781 0.622 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.379 -4.202 1.129 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.912 -4.044 -0.562 1.00 1.00 H new ATOM 75 N SER A 5 4.244 -0.462 -0.772 1.00 1.00 N ATOM 76 CA SER A 5 4.290 0.637 -1.798 1.00 1.00 C ATOM 77 C SER A 5 3.241 0.466 -2.797 1.00 1.00 C ATOM 78 CB SER A 5 5.708 0.748 -2.429 1.00 1.00 C ATOM 0 H SER A 5 4.000 -0.156 0.170 1.00 1.00 H new ATOM 0 HA SER A 5 4.093 1.586 -1.299 1.00 1.00 H new HETATM 82 N BB9 A 6 1.992 0.794 -2.678 1.00 1.00 N HETATM 83 CA BB9 A 6 1.276 0.503 -3.785 1.00 1.00 C HETATM 84 C BB9 A 6 -0.142 0.776 -3.910 1.00 1.00 C HETATM 85 O BB9 A 6 -0.807 0.544 -4.919 1.00 1.00 O HETATM 86 CB BB9 A 6 2.034 -0.096 -4.834 1.00 1.00 C HETATM 87 SG BB9 A 6 3.629 -0.245 -4.319 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.536 1.228 -1.875 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.646 -0.405 -5.805 1.00 1.00 H new ATOM 89 N THR A 7 -0.670 1.292 -2.801 1.00 1.00 N ATOM 90 CA THR A 7 -2.003 1.883 -2.799 1.00 1.00 C ATOM 91 C THR A 7 -1.910 3.396 -2.664 1.00 1.00 C ATOM 92 O THR A 7 -0.841 3.938 -2.388 1.00 1.00 O ATOM 93 CB THR A 7 -2.896 1.318 -1.674 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.187 1.937 -1.714 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.273 1.534 -0.303 1.00 1.00 C ATOM 0 H THR A 7 -0.196 1.312 -1.898 1.00 1.00 H new ATOM 0 HA THR A 7 -2.466 1.623 -3.751 1.00 1.00 H new ATOM 0 HB THR A 7 -2.995 0.245 -1.839 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.747 1.571 -0.998 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.930 1.123 0.464 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.306 1.032 -0.259 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.136 2.601 -0.130 1.00 1.00 H new HETATM 103 N DBU A 8 -3.031 4.070 -2.858 1.00 1.00 N HETATM 104 CA DBU A 8 -3.130 5.524 -2.930 1.00 1.00 C HETATM 105 CB DBU A 8 -2.942 6.212 -4.042 1.00 1.00 C HETATM 106 CG DBU A 8 -2.597 5.528 -5.373 1.00 1.00 C HETATM 107 C DBU A 8 -3.454 6.202 -1.656 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.663 4.977 -5.267 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.396 4.839 -5.646 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.487 6.282 -6.152 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.035 7.298 -4.014 1.00 1.00 H new ATOM 113 N CYS A 9 -3.431 5.582 -0.512 1.00 1.00 N ATOM 114 CA CYS A 9 -3.793 6.467 0.596 1.00 1.00 C ATOM 115 C CYS A 9 -4.567 5.754 1.684 1.00 1.00 C ATOM 116 O CYS A 9 -5.297 6.420 2.421 1.00 1.00 O ATOM 117 CB CYS A 9 -4.611 7.620 0.020 1.00 1.00 C ATOM 118 SG CYS A 9 -3.907 7.873 -1.616 1.00 1.00 S ATOM 0 H CYS A 9 -3.203 4.608 -0.314 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.882 6.832 1.070 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.671 7.370 -0.035 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.526 8.516 0.635 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.415 4.435 1.789 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.064 3.663 2.843 1.00 1.00 C HETATM 124 C TS9 A 10 -3.998 3.034 3.743 1.00 1.00 C HETATM 125 CB TS9 A 10 -6.008 2.568 2.233 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.223 1.603 1.556 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.810 1.901 3.305 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.950 3.277 1.199 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.762 4.186 1.955 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.851 2.351 0.395 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.138 1.426 4.020 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.420 2.644 3.818 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.457 1.146 2.859 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.239 1.652 -0.175 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.500 1.796 1.073 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.461 2.941 -0.289 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.584 0.708 1.728 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.319 3.760 0.454 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.372 4.659 1.351 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.684 4.329 3.444 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.883 2.517 3.330 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.140 2.040 4.356 1.00 1.00 C HETATM 144 C BB9 A 11 -0.845 1.410 4.187 1.00 1.00 C HETATM 145 O BB9 A 11 -0.151 0.993 5.115 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.741 2.209 5.643 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.229 2.975 5.446 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.538 2.443 2.373 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.309 1.895 6.593 1.00 1.00 H new ATOM 149 N THR A 12 -0.471 1.310 2.911 1.00 1.00 N ATOM 150 CA THR A 12 0.829 0.750 2.537 1.00 1.00 C ATOM 151 C THR A 12 1.423 1.516 1.357 1.00 1.00 C ATOM 152 CB THR A 12 0.734 -0.756 2.217 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.417 -1.025 1.319 1.00 1.00 O ATOM 154 CG2 THR A 12 0.492 -1.575 3.474 1.00 1.00 C ATOM 0 H THR A 12 -1.046 1.607 2.123 1.00 1.00 H new ATOM 0 HA THR A 12 1.493 0.859 3.395 1.00 1.00 H new ATOM 0 HB THR A 12 1.680 -1.033 1.752 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.430 -2.632 3.214 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.314 -1.421 4.173 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.442 -1.261 3.939 1.00 1.00 H new HETATM 161 N BB9 A 13 2.568 1.263 0.806 1.00 1.00 N HETATM 162 CA BB9 A 13 2.829 2.105 -0.218 1.00 1.00 C HETATM 163 C BB9 A 13 4.119 1.969 -0.983 1.00 1.00 C HETATM 164 CB BB9 A 13 1.800 3.070 -0.460 1.00 1.00 C HETATM 165 SG BB9 A 13 0.562 2.828 0.654 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.243 0.541 1.057 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.816 3.835 -1.237 1.00 1.00 H new HETATM 168 N MH6 A 14 5.163 2.121 0.041 1.00 1.00 N HETATM 169 CA MH6 A 14 6.325 1.605 -0.164 1.00 1.00 C HETATM 170 C MH6 A 14 7.314 1.807 0.918 1.00 1.00 C HETATM 171 CB MH6 A 14 6.776 0.839 -1.339 1.00 1.00 C HETATM 174 N BB9 A 15 8.529 1.374 0.862 1.00 1.00 N HETATM 175 CA BB9 A 15 9.224 1.692 1.977 1.00 1.00 C HETATM 176 C BB9 A 15 10.611 1.328 2.176 1.00 1.00 C HETATM 177 O BB9 A 15 11.262 1.600 3.185 1.00 1.00 O HETATM 178 CB BB9 A 15 8.471 2.424 2.950 1.00 1.00 C HETATM 179 SG BB9 A 15 6.909 2.653 2.358 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.981 0.853 0.111 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.845 2.774 3.912 1.00 1.00 H new HETATM 181 N DHA A 16 11.113 0.657 1.138 1.00 1.00 N HETATM 182 CA DHA A 16 12.498 0.170 0.993 1.00 1.00 C HETATM 183 CB DHA A 16 13.490 0.386 1.844 1.00 1.00 C HETATM 184 C DHA A 16 12.703 -0.605 -0.220 1.00 1.00 C HETATM 185 O DHA A 16 11.735 -0.762 -0.964 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.481 -0.021 1.641 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.316 0.971 2.747 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.418 0.437 0.425 1.00 1.00 H new HETATM 189 N NH2 A 17 13.904 -1.109 -0.484 1.00 1.00 N TER 192 NH2 A 17