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 -175:sc= 0.626 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.487 USER MOD Set 1.3: A 10 TS9 OG3 : rot 179:sc= 0.507 USER MOD Single : A 0 QUA O15 : rot -72:sc= 0.895 USER MOD Single : A 1 ILE N :NH3+ -168:sc= -3.93! (180deg=-4.08!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0291 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.934 -1.310 -0.478 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.168 -1.333 0.071 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.431 -1.709 -0.644 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.607 -1.743 0.044 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.326 -2.009 -1.997 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.712 -2.090 -0.674 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.478 -2.362 -2.703 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.025 -2.143 0.101 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.700 -2.403 -2.024 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.689 -0.874 0.064 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.959 -3.234 -0.494 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.391 -2.708 -4.186 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.200 -2.172 -4.775 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.970 -2.752 -2.690 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.403 -4.224 -4.357 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.005 -3.123 -2.015 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.963 -3.125 -0.084 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.550 -4.656 -3.833 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.326 -4.629 -3.943 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.341 -4.471 -5.417 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.795 -2.390 1.137 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.929 -3.362 -2.541 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.035 -2.695 -3.777 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.359 -1.969 -2.499 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.488 -0.906 0.631 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.286 -1.199 -4.858 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.251 -2.267 -4.690 1.00 1.00 H new ATOM 28 N ILE A 1 -5.444 -4.605 -0.222 1.00 1.00 N ATOM 29 CA ILE A 1 -5.728 -5.106 1.146 1.00 1.00 C ATOM 30 C ILE A 1 -4.450 -5.169 1.975 1.00 1.00 C ATOM 31 O ILE A 1 -4.456 -4.886 3.173 1.00 1.00 O ATOM 32 CB ILE A 1 -6.389 -6.506 1.109 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.525 -7.536 0.344 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.785 -6.417 0.506 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.285 -7.223 -1.126 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.339 -4.377 -0.701 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.423 -4.405 1.609 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.471 -6.858 2.137 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.559 -7.617 0.843 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.004 -8.512 0.417 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.237 -7.409 0.487 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.400 -5.750 1.110 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.718 -6.029 -0.510 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.669 -8.006 -1.569 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.240 -7.174 -1.648 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.773 -6.265 -1.215 1.00 1.00 H new ATOM 47 N ALA A 2 -3.354 -5.544 1.318 1.00 1.00 N ATOM 48 CA ALA A 2 -2.052 -5.639 1.970 1.00 1.00 C ATOM 49 C ALA A 2 -0.948 -5.848 0.938 1.00 1.00 C ATOM 50 O ALA A 2 -0.911 -6.876 0.262 1.00 1.00 O ATOM 51 CB ALA A 2 -2.044 -6.773 2.986 1.00 1.00 C ATOM 0 H ALA A 2 -3.344 -5.788 0.328 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.864 -4.701 2.493 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.065 -6.828 3.462 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.806 -6.588 3.743 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.256 -7.715 2.481 1.00 1.00 H new HETATM 57 N DHA A 3 -0.050 -4.869 0.830 1.00 1.00 N HETATM 58 CA DHA A 3 1.082 -4.830 -0.097 1.00 1.00 C HETATM 59 CB DHA A 3 1.210 -5.546 -1.204 1.00 1.00 C HETATM 60 C DHA A 3 2.106 -3.907 0.335 1.00 1.00 C HETATM 61 O DHA A 3 1.906 -3.311 1.391 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.100 -5.437 -1.824 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.425 -6.244 -1.495 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.051 -4.274 1.659 1.00 1.00 H new ATOM 65 N ALA A 4 3.184 -3.718 -0.405 1.00 1.00 N ATOM 66 CA ALA A 4 4.215 -2.774 -0.009 1.00 1.00 C ATOM 67 C ALA A 4 4.459 -1.750 -1.108 1.00 1.00 C ATOM 68 O ALA A 4 4.851 -2.104 -2.220 1.00 1.00 O ATOM 69 CB ALA A 4 5.485 -3.525 0.337 1.00 1.00 C ATOM 0 H ALA A 4 3.369 -4.205 -1.282 1.00 1.00 H new ATOM 0 HA ALA A 4 3.882 -2.229 0.875 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.258 -2.816 0.634 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.288 -4.213 1.159 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.824 -4.087 -0.533 1.00 1.00 H new ATOM 75 N SER A 5 4.216 -0.475 -0.787 1.00 1.00 N ATOM 76 CA SER A 5 4.290 0.611 -1.826 1.00 1.00 C ATOM 77 C SER A 5 3.249 0.443 -2.832 1.00 1.00 C ATOM 78 CB SER A 5 5.716 0.694 -2.441 1.00 1.00 C ATOM 0 H SER A 5 3.972 -0.154 0.150 1.00 1.00 H new ATOM 0 HA SER A 5 4.102 1.570 -1.342 1.00 1.00 H new HETATM 82 N BB9 A 6 2.004 0.785 -2.724 1.00 1.00 N HETATM 83 CA BB9 A 6 1.291 0.496 -3.832 1.00 1.00 C HETATM 84 C BB9 A 6 -0.123 0.787 -3.961 1.00 1.00 C HETATM 85 O BB9 A 6 -0.788 0.569 -4.975 1.00 1.00 O HETATM 86 CB BB9 A 6 2.048 -0.116 -4.874 1.00 1.00 C HETATM 87 SG BB9 A 6 3.639 -0.279 -4.349 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.549 1.229 -1.926 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.662 -0.426 -5.845 1.00 1.00 H new ATOM 89 N THR A 7 -0.649 1.300 -2.849 1.00 1.00 N ATOM 90 CA THR A 7 -1.967 1.924 -2.847 1.00 1.00 C ATOM 91 C THR A 7 -1.838 3.430 -2.671 1.00 1.00 C ATOM 92 O THR A 7 -0.760 3.938 -2.367 1.00 1.00 O ATOM 93 CB THR A 7 -2.884 1.353 -1.744 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.167 1.990 -1.795 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.279 1.544 -0.362 1.00 1.00 C ATOM 0 H THR A 7 -0.183 1.295 -1.942 1.00 1.00 H new ATOM 0 HA THR A 7 -2.426 1.701 -3.810 1.00 1.00 H new ATOM 0 HB THR A 7 -2.994 0.284 -1.925 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.743 1.621 -1.093 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.951 1.130 0.390 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.318 1.031 -0.311 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.133 2.607 -0.173 1.00 1.00 H new HETATM 103 N DBU A 8 -2.939 4.139 -2.862 1.00 1.00 N HETATM 104 CA DBU A 8 -3.004 5.599 -2.877 1.00 1.00 C HETATM 105 CB DBU A 8 -2.718 6.332 -3.940 1.00 1.00 C HETATM 106 CG DBU A 8 -2.284 5.705 -5.273 1.00 1.00 C HETATM 107 C DBU A 8 -3.411 6.230 -1.602 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.370 5.130 -5.124 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.072 5.047 -5.639 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.101 6.493 -6.003 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.793 7.417 -3.868 1.00 1.00 H new ATOM 113 N CYS A 9 -3.437 5.576 -0.476 1.00 1.00 N ATOM 114 CA CYS A 9 -3.880 6.423 0.632 1.00 1.00 C ATOM 115 C CYS A 9 -4.675 5.660 1.668 1.00 1.00 C ATOM 116 O CYS A 9 -5.459 6.283 2.387 1.00 1.00 O ATOM 117 CB CYS A 9 -4.704 7.562 0.041 1.00 1.00 C ATOM 118 SG CYS A 9 -3.904 7.889 -1.537 1.00 1.00 S ATOM 0 H CYS A 9 -3.198 4.602 -0.292 1.00 1.00 H new ATOM 0 HA CYS A 9 -3.006 6.808 1.158 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.747 7.276 -0.090 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.693 8.441 0.686 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.484 4.345 1.747 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.093 3.536 2.798 1.00 1.00 C HETATM 124 C TS9 A 10 -3.994 2.999 3.713 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.938 2.365 2.186 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.065 1.429 1.582 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.748 1.687 3.246 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.869 2.978 1.084 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.721 3.916 1.755 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.726 1.974 0.325 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.083 1.280 4.008 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.425 2.408 3.703 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.327 0.878 2.800 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.082 1.254 -0.180 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.378 1.450 1.024 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.333 2.498 -0.413 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.587 0.689 1.208 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.231 3.427 0.322 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.326 4.331 1.105 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.774 4.156 3.381 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.875 2.490 3.310 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.097 2.102 4.344 1.00 1.00 C HETATM 144 C BB9 A 11 -0.788 1.499 4.180 1.00 1.00 C HETATM 145 O BB9 A 11 -0.064 1.147 5.111 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.674 2.337 5.633 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.187 3.047 5.422 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.550 2.364 2.352 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.212 2.097 6.590 1.00 1.00 H new ATOM 149 N THR A 12 -0.439 1.350 2.901 1.00 1.00 N ATOM 150 CA THR A 12 0.857 0.784 2.524 1.00 1.00 C ATOM 151 C THR A 12 1.440 1.533 1.328 1.00 1.00 C ATOM 152 CB THR A 12 0.755 -0.727 2.227 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.404 -1.007 1.341 1.00 1.00 O ATOM 154 CG2 THR A 12 0.519 -1.525 3.497 1.00 1.00 C ATOM 0 H THR A 12 -1.032 1.612 2.113 1.00 1.00 H new ATOM 0 HA THR A 12 1.530 0.904 3.373 1.00 1.00 H new ATOM 0 HB THR A 12 1.697 -1.014 1.759 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.452 -2.585 3.253 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.347 -1.363 4.188 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.411 -1.200 3.963 1.00 1.00 H new HETATM 161 N BB9 A 13 2.583 1.274 0.775 1.00 1.00 N HETATM 162 CA BB9 A 13 2.835 2.103 -0.264 1.00 1.00 C HETATM 163 C BB9 A 13 4.121 1.958 -1.033 1.00 1.00 C HETATM 164 CB BB9 A 13 1.804 3.061 -0.515 1.00 1.00 C HETATM 165 SG BB9 A 13 0.573 2.831 0.610 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.262 0.558 1.032 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.813 3.814 -1.303 1.00 1.00 H new HETATM 168 N MH6 A 14 5.165 2.136 -0.015 1.00 1.00 N HETATM 169 CA MH6 A 14 6.323 1.603 -0.195 1.00 1.00 C HETATM 170 C MH6 A 14 7.304 1.842 0.885 1.00 1.00 C HETATM 171 CB MH6 A 14 6.771 0.791 -1.340 1.00 1.00 C HETATM 174 N BB9 A 15 8.514 1.392 0.867 1.00 1.00 N HETATM 175 CA BB9 A 15 9.197 1.757 1.975 1.00 1.00 C HETATM 176 C BB9 A 15 10.578 1.389 2.216 1.00 1.00 C HETATM 177 O BB9 A 15 11.214 1.704 3.222 1.00 1.00 O HETATM 178 CB BB9 A 15 8.441 2.545 2.901 1.00 1.00 C HETATM 179 SG BB9 A 15 6.892 2.763 2.277 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.970 0.829 0.149 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.806 2.938 3.850 1.00 1.00 H new HETATM 181 N DHA A 16 11.093 0.666 1.219 1.00 1.00 N HETATM 182 CA DHA A 16 12.469 0.139 1.138 1.00 1.00 C HETATM 183 CB DHA A 16 13.427 0.327 2.035 1.00 1.00 C HETATM 184 C DHA A 16 12.708 -0.644 -0.063 1.00 1.00 C HETATM 185 O DHA A 16 11.771 -0.776 -0.852 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.414 -0.109 1.878 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.228 0.917 2.930 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.425 0.465 0.474 1.00 1.00 H new HETATM 189 N NH2 A 17 13.904 -1.183 -0.270 1.00 1.00 N TER 192 NH2 A 17