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 -173:sc= 0.61 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.674 USER MOD Set 1.3: A 10 TS9 OG3 : rot 177:sc= 0.611 USER MOD Single : A 0 QUA O15 : rot -73:sc= 0.919 USER MOD Single : A 1 ILE N :NH3+ -164:sc= -3.75! (180deg=-4.02!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0694 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.937 -1.304 -0.467 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.164 -1.327 0.084 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.429 -1.701 -0.627 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.601 -1.741 0.066 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.330 -1.992 -1.983 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.708 -2.085 -0.649 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.484 -2.340 -2.687 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.018 -2.145 0.133 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.703 -2.388 -2.002 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.681 -0.875 0.115 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.956 -3.228 -0.467 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.403 -2.674 -4.173 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.213 -2.134 -4.761 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.976 -2.730 -2.665 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.414 -4.189 -4.357 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.009 -3.106 -1.988 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.958 -3.120 -0.052 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.559 -4.624 -3.840 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.335 -4.599 -3.943 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.356 -4.427 -5.419 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.782 -2.404 1.165 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.936 -3.341 -2.512 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.046 -2.664 -3.751 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.365 -1.949 -2.489 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.459 -0.904 0.711 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.304 -1.162 -4.851 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.266 -2.230 -4.670 1.00 1.00 H new ATOM 28 N ILE A 1 -5.444 -4.603 -0.212 1.00 1.00 N ATOM 29 CA ILE A 1 -5.725 -5.118 1.150 1.00 1.00 C ATOM 30 C ILE A 1 -4.445 -5.191 1.975 1.00 1.00 C ATOM 31 O ILE A 1 -4.443 -4.903 3.172 1.00 1.00 O ATOM 32 CB ILE A 1 -6.386 -6.519 1.094 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.487 -7.558 0.384 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.746 -6.432 0.416 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.130 -7.230 -1.061 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.334 -4.306 -0.661 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.418 -4.423 1.625 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.521 -6.861 2.120 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.564 -7.665 0.954 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.990 -8.525 0.406 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.200 -7.422 0.383 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.390 -5.756 0.978 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.623 -6.055 -0.599 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.498 -8.019 -1.468 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.042 -7.154 -1.653 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.594 -6.281 -1.097 1.00 1.00 H new ATOM 47 N ALA A 2 -3.355 -5.575 1.314 1.00 1.00 N ATOM 48 CA ALA A 2 -2.049 -5.670 1.956 1.00 1.00 C ATOM 49 C ALA A 2 -0.951 -5.868 0.916 1.00 1.00 C ATOM 50 O ALA A 2 -0.903 -6.899 0.245 1.00 1.00 O ATOM 51 CB ALA A 2 -2.030 -6.810 2.965 1.00 1.00 C ATOM 0 H ALA A 2 -3.353 -5.827 0.326 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.861 -4.735 2.484 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.047 -6.865 3.433 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.787 -6.632 3.729 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.242 -7.750 2.456 1.00 1.00 H new HETATM 57 N DHA A 3 -0.068 -4.876 0.799 1.00 1.00 N HETATM 58 CA DHA A 3 1.063 -4.829 -0.127 1.00 1.00 C HETATM 59 CB DHA A 3 1.197 -5.540 -1.235 1.00 1.00 C HETATM 60 C DHA A 3 2.082 -3.905 0.312 1.00 1.00 C HETATM 61 O DHA A 3 1.876 -3.312 1.369 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.087 -5.423 -1.853 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.417 -6.242 -1.530 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.073 -4.283 1.629 1.00 1.00 H new ATOM 65 N ALA A 4 3.163 -3.711 -0.422 1.00 1.00 N ATOM 66 CA ALA A 4 4.191 -2.769 -0.014 1.00 1.00 C ATOM 67 C ALA A 4 4.445 -1.741 -1.107 1.00 1.00 C ATOM 68 O ALA A 4 4.840 -2.093 -2.219 1.00 1.00 O ATOM 69 CB ALA A 4 5.458 -3.522 0.339 1.00 1.00 C ATOM 0 H ALA A 4 3.352 -4.192 -1.302 1.00 1.00 H new ATOM 0 HA ALA A 4 3.851 -2.228 0.869 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.229 -2.814 0.645 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.255 -4.213 1.157 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.803 -4.081 -0.531 1.00 1.00 H new ATOM 75 N SER A 5 4.205 -0.468 -0.784 1.00 1.00 N ATOM 76 CA SER A 5 4.293 0.625 -1.814 1.00 1.00 C ATOM 77 C SER A 5 3.259 0.471 -2.830 1.00 1.00 C ATOM 78 CB SER A 5 5.726 0.699 -2.417 1.00 1.00 C ATOM 0 H SER A 5 3.953 -0.151 0.152 1.00 1.00 H new ATOM 0 HA SER A 5 4.107 1.582 -1.327 1.00 1.00 H new HETATM 82 N BB9 A 6 2.008 0.791 -2.721 1.00 1.00 N HETATM 83 CA BB9 A 6 1.307 0.520 -3.843 1.00 1.00 C HETATM 84 C BB9 A 6 -0.111 0.791 -3.981 1.00 1.00 C HETATM 85 O BB9 A 6 -0.764 0.573 -5.002 1.00 1.00 O HETATM 86 CB BB9 A 6 2.081 -0.050 -4.894 1.00 1.00 C HETATM 87 SG BB9 A 6 3.670 -0.204 -4.363 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.541 1.207 -1.916 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.707 -0.338 -5.877 1.00 1.00 H new ATOM 89 N THR A 7 -0.655 1.292 -2.872 1.00 1.00 N ATOM 90 CA THR A 7 -1.986 1.886 -2.878 1.00 1.00 C ATOM 91 C THR A 7 -1.883 3.399 -2.751 1.00 1.00 C ATOM 92 O THR A 7 -0.791 3.940 -2.575 1.00 1.00 O ATOM 93 CB THR A 7 -2.882 1.328 -1.751 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.182 1.927 -1.813 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.273 1.576 -0.378 1.00 1.00 C ATOM 0 H THR A 7 -0.194 1.297 -1.962 1.00 1.00 H new ATOM 0 HA THR A 7 -2.452 1.624 -3.828 1.00 1.00 H new ATOM 0 HB THR A 7 -2.965 0.251 -1.898 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.743 1.566 -1.096 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.931 1.170 0.391 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.300 1.088 -0.318 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.151 2.648 -0.222 1.00 1.00 H new HETATM 103 N DBU A 8 -3.013 4.077 -2.840 1.00 1.00 N HETATM 104 CA DBU A 8 -3.107 5.534 -2.893 1.00 1.00 C HETATM 105 CB DBU A 8 -2.927 6.236 -3.999 1.00 1.00 C HETATM 106 CG DBU A 8 -2.599 5.568 -5.343 1.00 1.00 C HETATM 107 C DBU A 8 -3.412 6.197 -1.606 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.666 5.011 -5.254 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.404 4.886 -5.617 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.494 6.332 -6.113 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.014 7.322 -3.956 1.00 1.00 H new ATOM 113 N CYS A 9 -3.379 5.561 -0.470 1.00 1.00 N ATOM 114 CA CYS A 9 -3.720 6.431 0.657 1.00 1.00 C ATOM 115 C CYS A 9 -4.490 5.709 1.739 1.00 1.00 C ATOM 116 O CYS A 9 -5.098 6.376 2.576 1.00 1.00 O ATOM 117 CB CYS A 9 -4.528 7.605 0.110 1.00 1.00 C ATOM 118 SG CYS A 9 -3.851 7.870 -1.535 1.00 1.00 S ATOM 0 H CYS A 9 -3.155 4.582 -0.290 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.800 6.777 1.128 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.592 7.373 0.071 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.417 8.491 0.735 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.467 4.378 1.727 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.105 3.583 2.771 1.00 1.00 C HETATM 124 C TS9 A 10 -4.030 2.994 3.685 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.995 2.454 2.143 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.165 1.545 1.444 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.759 1.727 3.205 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.973 3.138 1.126 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.823 3.993 1.901 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.832 2.185 0.306 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.061 1.273 3.909 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.404 2.429 3.734 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.369 0.949 2.746 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.189 1.527 -0.279 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.451 1.587 0.974 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.472 2.758 -0.365 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.708 0.807 1.097 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.368 3.666 0.388 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.457 4.449 1.308 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.760 4.223 3.363 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.901 2.502 3.285 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.153 2.058 4.320 1.00 1.00 C HETATM 144 C BB9 A 11 -0.841 1.459 4.165 1.00 1.00 C HETATM 145 O BB9 A 11 -0.143 1.066 5.100 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.766 2.226 5.602 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.270 2.951 5.387 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.549 2.424 2.331 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.332 1.933 6.558 1.00 1.00 H new ATOM 149 N THR A 12 -0.456 1.359 2.893 1.00 1.00 N ATOM 150 CA THR A 12 0.849 0.804 2.530 1.00 1.00 C ATOM 151 C THR A 12 1.439 1.552 1.335 1.00 1.00 C ATOM 152 CB THR A 12 0.763 -0.710 2.237 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.396 -1.002 1.355 1.00 1.00 O ATOM 154 CG2 THR A 12 0.540 -1.508 3.509 1.00 1.00 C ATOM 0 H THR A 12 -1.026 1.653 2.100 1.00 1.00 H new ATOM 0 HA THR A 12 1.512 0.936 3.385 1.00 1.00 H new ATOM 0 HB THR A 12 1.706 -0.989 1.767 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.484 -2.569 3.268 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.368 -1.335 4.197 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.392 -1.193 3.977 1.00 1.00 H new HETATM 161 N BB9 A 13 2.583 1.291 0.789 1.00 1.00 N HETATM 162 CA BB9 A 13 2.841 2.116 -0.252 1.00 1.00 C HETATM 163 C BB9 A 13 4.131 1.968 -1.013 1.00 1.00 C HETATM 164 CB BB9 A 13 1.810 3.073 -0.511 1.00 1.00 C HETATM 165 SG BB9 A 13 0.574 2.847 0.609 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.260 0.575 1.053 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.823 3.823 -1.302 1.00 1.00 H new HETATM 168 N MH6 A 14 5.169 2.125 0.016 1.00 1.00 N HETATM 169 CA MH6 A 14 6.321 1.580 -0.158 1.00 1.00 C HETATM 170 C MH6 A 14 7.295 1.795 0.934 1.00 1.00 C HETATM 171 CB MH6 A 14 6.770 0.774 -1.306 1.00 1.00 C HETATM 174 N BB9 A 15 8.493 1.313 0.931 1.00 1.00 N HETATM 175 CA BB9 A 15 9.172 1.659 2.048 1.00 1.00 C HETATM 176 C BB9 A 15 10.538 1.254 2.307 1.00 1.00 C HETATM 177 O BB9 A 15 11.172 1.558 3.316 1.00 1.00 O HETATM 178 CB BB9 A 15 8.425 2.467 2.963 1.00 1.00 C HETATM 179 SG BB9 A 15 6.890 2.727 2.319 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.942 0.738 0.219 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.788 2.850 3.917 1.00 1.00 H new HETATM 181 N DHA A 16 11.044 0.510 1.320 1.00 1.00 N HETATM 182 CA DHA A 16 12.392 -0.088 1.274 1.00 1.00 C HETATM 183 CB DHA A 16 13.296 -0.041 2.242 1.00 1.00 C HETATM 184 C DHA A 16 12.669 -0.769 0.020 1.00 1.00 C HETATM 185 O DHA A 16 11.783 -0.771 -0.834 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.266 -0.518 2.105 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.069 0.475 3.175 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.418 0.419 0.520 1.00 1.00 H new HETATM 189 N NH2 A 17 13.847 -1.355 -0.162 1.00 1.00 N TER 192 NH2 A 17