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= 0.672 USER MOD Set 1.2: A 7 THR OG1 : rot -157:sc= -0.365 USER MOD Set 1.3: A 10 TS9 OG3 : rot 179:sc= 0.484 USER MOD Single : A 0 QUA O15 : rot -71:sc= 0.383 USER MOD Single : A 1 ILE N :NH3+ -165:sc= -3.97! (180deg=-4.22!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0674 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.972 -1.348 -0.456 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.141 -1.348 0.068 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.392 -1.721 -0.668 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.586 -1.706 -0.010 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.258 -2.074 -2.005 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.678 -2.055 -0.744 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.398 -2.428 -2.729 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.011 -2.051 -0.003 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.639 -2.417 -2.082 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.648 -0.771 -0.107 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.950 -3.145 -0.581 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.281 -2.829 -4.195 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.055 -2.354 -4.767 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.898 -2.762 -2.769 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.339 -4.350 -4.314 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.958 -3.088 -2.106 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.961 -3.003 -0.200 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.516 -4.791 -3.751 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.287 -4.710 -3.914 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.255 -4.636 -5.362 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.813 -2.261 1.048 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.874 -3.327 -2.646 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.935 -2.741 -3.858 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.278 -2.075 -2.481 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.509 -0.795 0.360 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.101 -1.381 -4.877 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.111 -2.378 -4.739 1.00 1.00 H new ATOM 28 N ILE A 1 -5.468 -4.515 -0.249 1.00 1.00 N ATOM 29 CA ILE A 1 -5.722 -4.931 1.153 1.00 1.00 C ATOM 30 C ILE A 1 -4.424 -4.976 1.953 1.00 1.00 C ATOM 31 O ILE A 1 -4.395 -4.629 3.134 1.00 1.00 O ATOM 32 CB ILE A 1 -6.410 -6.318 1.211 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.544 -7.420 0.557 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.783 -6.253 0.557 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.202 -7.195 -0.909 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.366 -4.247 -0.700 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.388 -4.189 1.594 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.530 -6.584 2.261 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.615 -7.511 1.120 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.067 -8.372 0.649 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.255 -7.234 0.605 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.402 -5.526 1.083 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.676 -5.952 -0.485 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.593 -8.023 -1.272 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.121 -7.138 -1.492 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.647 -6.263 -1.014 1.00 1.00 H new ATOM 47 N ALA A 2 -3.351 -5.405 1.292 1.00 1.00 N ATOM 48 CA ALA A 2 -2.042 -5.511 1.926 1.00 1.00 C ATOM 49 C ALA A 2 -0.957 -5.769 0.886 1.00 1.00 C ATOM 50 O ALA A 2 -0.984 -6.785 0.190 1.00 1.00 O ATOM 51 CB ALA A 2 -2.043 -6.621 2.969 1.00 1.00 C ATOM 0 H ALA A 2 -3.365 -5.686 0.312 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.828 -4.564 2.422 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.058 -6.686 3.432 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.789 -6.402 3.733 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.282 -7.570 2.490 1.00 1.00 H new HETATM 57 N DHA A 3 -0.002 -4.844 0.795 1.00 1.00 N HETATM 58 CA DHA A 3 1.140 -4.859 -0.122 1.00 1.00 C HETATM 59 CB DHA A 3 1.278 -5.621 -1.195 1.00 1.00 C HETATM 60 C DHA A 3 2.165 -3.929 0.287 1.00 1.00 C HETATM 61 O DHA A 3 1.955 -3.287 1.312 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.178 -5.545 -1.806 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.492 -6.325 -1.468 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.005 -4.213 1.596 1.00 1.00 H new ATOM 65 N ALA A 4 3.251 -3.778 -0.446 1.00 1.00 N ATOM 66 CA ALA A 4 4.286 -2.830 -0.072 1.00 1.00 C ATOM 67 C ALA A 4 4.481 -1.785 -1.160 1.00 1.00 C ATOM 68 O ALA A 4 4.850 -2.114 -2.288 1.00 1.00 O ATOM 69 CB ALA A 4 5.573 -3.573 0.216 1.00 1.00 C ATOM 0 H ALA A 4 3.441 -4.298 -1.303 1.00 1.00 H new ATOM 0 HA ALA A 4 3.979 -2.303 0.831 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.349 -2.861 0.497 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.412 -4.276 1.034 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.886 -4.118 -0.675 1.00 1.00 H new ATOM 75 N SER A 5 4.220 -0.521 -0.813 1.00 1.00 N ATOM 76 CA SER A 5 4.286 0.592 -1.823 1.00 1.00 C ATOM 77 C SER A 5 3.233 0.456 -2.824 1.00 1.00 C ATOM 78 CB SER A 5 5.706 0.681 -2.453 1.00 1.00 C ATOM 0 H SER A 5 3.965 -0.226 0.130 1.00 1.00 H new ATOM 0 HA SER A 5 4.107 1.538 -1.312 1.00 1.00 H new HETATM 82 N BB9 A 6 1.990 0.804 -2.700 1.00 1.00 N HETATM 83 CA BB9 A 6 1.269 0.543 -3.812 1.00 1.00 C HETATM 84 C BB9 A 6 -0.145 0.841 -3.933 1.00 1.00 C HETATM 85 O BB9 A 6 -0.813 0.643 -4.948 1.00 1.00 O HETATM 86 CB BB9 A 6 2.018 -0.050 -4.871 1.00 1.00 C HETATM 87 SG BB9 A 6 3.610 -0.235 -4.359 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.541 1.232 -1.890 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.625 -0.335 -5.847 1.00 1.00 H new ATOM 89 N THR A 7 -0.667 1.341 -2.813 1.00 1.00 N ATOM 90 CA THR A 7 -2.000 1.931 -2.793 1.00 1.00 C ATOM 91 C THR A 7 -1.910 3.443 -2.637 1.00 1.00 C ATOM 92 O THR A 7 -0.846 3.984 -2.334 1.00 1.00 O ATOM 93 CB THR A 7 -2.882 1.349 -1.669 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.175 1.964 -1.689 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.246 1.548 -0.300 1.00 1.00 C ATOM 0 H THR A 7 -0.187 1.348 -1.913 1.00 1.00 H new ATOM 0 HA THR A 7 -2.468 1.685 -3.746 1.00 1.00 H new ATOM 0 HB THR A 7 -2.981 0.278 -1.848 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.590 1.881 -0.805 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.895 1.126 0.467 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.278 1.048 -0.272 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.109 2.613 -0.114 1.00 1.00 H new HETATM 103 N DBU A 8 -3.029 4.117 -2.843 1.00 1.00 N HETATM 104 CA DBU A 8 -3.139 5.574 -2.880 1.00 1.00 C HETATM 105 CB DBU A 8 -2.898 6.299 -3.959 1.00 1.00 C HETATM 106 CG DBU A 8 -2.472 5.664 -5.290 1.00 1.00 C HETATM 107 C DBU A 8 -3.542 6.212 -1.607 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.538 5.119 -5.151 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.246 4.976 -5.629 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.329 6.445 -6.037 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.005 7.382 -3.902 1.00 1.00 H new ATOM 113 N CYS A 9 -3.532 5.571 -0.474 1.00 1.00 N ATOM 114 CA CYS A 9 -3.981 6.418 0.632 1.00 1.00 C ATOM 115 C CYS A 9 -4.744 5.643 1.682 1.00 1.00 C ATOM 116 O CYS A 9 -5.536 6.248 2.408 1.00 1.00 O ATOM 117 CB CYS A 9 -4.845 7.528 0.042 1.00 1.00 C ATOM 118 SG CYS A 9 -4.081 7.857 -1.554 1.00 1.00 S ATOM 0 H CYS A 9 -3.263 4.606 -0.283 1.00 1.00 H new ATOM 0 HA CYS A 9 -3.111 6.832 1.142 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.883 7.213 -0.068 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.847 8.415 0.676 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.515 4.335 1.764 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.122 3.503 2.797 1.00 1.00 C HETATM 124 C TS9 A 10 -4.025 2.963 3.715 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.948 2.333 2.157 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.064 1.454 1.487 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.702 1.581 3.208 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.933 2.962 1.111 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.849 3.773 1.859 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.715 1.963 0.270 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.001 1.163 3.930 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.388 2.258 3.718 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.268 0.774 2.743 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.021 1.341 -0.295 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.319 1.332 0.922 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.366 2.499 -0.420 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.572 0.708 1.105 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.337 3.520 0.389 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.489 4.193 1.247 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.814 4.106 3.385 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.899 2.466 3.314 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.127 2.072 4.352 1.00 1.00 C HETATM 144 C BB9 A 11 -0.812 1.479 4.192 1.00 1.00 C HETATM 145 O BB9 A 11 -0.091 1.127 5.126 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.716 2.287 5.638 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.233 2.987 5.422 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.564 2.352 2.357 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.260 2.039 6.596 1.00 1.00 H new ATOM 149 N THR A 12 -0.450 1.340 2.915 1.00 1.00 N ATOM 150 CA THR A 12 0.847 0.773 2.545 1.00 1.00 C ATOM 151 C THR A 12 1.447 1.522 1.356 1.00 1.00 C ATOM 152 CB THR A 12 0.741 -0.736 2.240 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.401 -1.004 1.329 1.00 1.00 O ATOM 154 CG2 THR A 12 0.477 -1.539 3.500 1.00 1.00 C ATOM 0 H THR A 12 -1.034 1.611 2.124 1.00 1.00 H new ATOM 0 HA THR A 12 1.512 0.891 3.400 1.00 1.00 H new ATOM 0 HB THR A 12 1.690 -1.027 1.790 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.408 -2.597 3.249 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.293 -1.386 4.207 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.460 -1.211 3.951 1.00 1.00 H new HETATM 161 N BB9 A 13 2.587 1.248 0.805 1.00 1.00 N HETATM 162 CA BB9 A 13 2.859 2.077 -0.227 1.00 1.00 C HETATM 163 C BB9 A 13 4.146 1.918 -0.992 1.00 1.00 C HETATM 164 CB BB9 A 13 1.845 3.055 -0.475 1.00 1.00 C HETATM 165 SG BB9 A 13 0.605 2.839 0.643 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.252 0.519 1.062 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.871 3.814 -1.257 1.00 1.00 H new HETATM 168 N MH6 A 14 5.188 2.023 0.039 1.00 1.00 N HETATM 169 CA MH6 A 14 6.337 1.485 -0.172 1.00 1.00 C HETATM 170 C MH6 A 14 7.323 1.637 0.918 1.00 1.00 C HETATM 171 CB MH6 A 14 6.775 0.735 -1.363 1.00 1.00 C HETATM 174 N BB9 A 15 8.523 1.167 0.863 1.00 1.00 N HETATM 175 CA BB9 A 15 9.218 1.442 1.989 1.00 1.00 C HETATM 176 C BB9 A 15 10.592 1.029 2.190 1.00 1.00 C HETATM 177 O BB9 A 15 11.244 1.254 3.210 1.00 1.00 O HETATM 178 CB BB9 A 15 8.482 2.179 2.970 1.00 1.00 C HETATM 179 SG BB9 A 15 6.933 2.469 2.371 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.965 0.646 0.106 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.859 2.499 3.941 1.00 1.00 H new HETATM 181 N DHA A 16 11.085 0.383 1.132 1.00 1.00 N HETATM 182 CA DHA A 16 12.439 -0.185 1.004 1.00 1.00 C HETATM 183 CB DHA A 16 13.337 -0.278 1.973 1.00 1.00 C HETATM 184 C DHA A 16 12.731 -0.656 -0.340 1.00 1.00 C HETATM 185 O DHA A 16 11.848 -0.533 -1.189 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.314 -0.717 1.771 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.099 0.085 2.973 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.465 0.410 0.323 1.00 1.00 H new HETATM 189 N NH2 A 17 13.916 -1.194 -0.606 1.00 1.00 N TER 192 NH2 A 17