USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 80 hydrogens (43 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 9 BB9 HN2 : A 9 BB9 N : A 8 DBU C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H2 : A 10 TS9 N : A 9 BB9 C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H : A 10 TS9 N : A 9 BB9 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 80:sc= -0.659! USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.44 USER MOD Set 1.3: A 10 TS9 OG3 : rot -173:sc= -0.0875 USER MOD Single : A 0 QUA O15 : rot 180:sc=-0.00622 USER MOD Single : A 1 ILE N :NH3+ -172:sc= -0.03 (180deg=-0.078) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.105 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.306 -1.141 -0.293 1.00 1.00 O HETATM 2 C11 QUA A 0 0.152 -1.205 0.130 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.007 -1.638 -0.710 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.253 -1.656 -0.168 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.736 -2.006 -2.021 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.261 -2.062 -0.987 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.788 -2.418 -2.839 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.651 -2.075 -0.358 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.087 -2.447 -2.308 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.266 -0.790 -0.489 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.569 -3.149 -1.007 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.509 -2.825 -4.286 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.290 -2.239 -4.759 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.256 -2.869 -3.094 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.409 -4.341 -4.389 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.382 -3.188 -2.529 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.611 -2.932 -0.771 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.598 -4.696 -3.754 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.347 -4.790 -4.064 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.210 -4.623 -5.423 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.526 -2.322 0.696 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.220 -3.493 -3.156 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.176 -2.916 -4.180 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.284 -1.973 -2.405 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.633 -0.694 -1.392 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.132 -2.515 -5.686 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.333 -2.465 -4.902 1.00 1.00 H new ATOM 28 N ILE A 1 -5.270 -4.526 -0.505 1.00 1.00 N ATOM 29 CA ILE A 1 -5.612 -4.716 0.935 1.00 1.00 C ATOM 30 C ILE A 1 -4.371 -5.062 1.753 1.00 1.00 C ATOM 31 O ILE A 1 -4.274 -4.716 2.931 1.00 1.00 O ATOM 32 CB ILE A 1 -6.671 -5.823 1.125 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.261 -7.100 0.379 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.029 -5.335 0.643 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.090 -8.313 0.750 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.100 -4.161 -1.014 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.024 -3.771 1.289 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.740 -6.059 2.187 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.346 -6.927 -0.694 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.212 -7.310 0.586 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.769 -6.123 0.781 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.324 -4.456 1.216 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.968 -5.076 -0.414 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.743 -9.178 0.184 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.986 -8.512 1.817 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.138 -8.123 0.517 1.00 1.00 H new ATOM 47 N ALA A 2 -3.425 -5.750 1.118 1.00 1.00 N ATOM 48 CA ALA A 2 -2.186 -6.149 1.777 1.00 1.00 C ATOM 49 C ALA A 2 -1.038 -6.224 0.776 1.00 1.00 C ATOM 50 O ALA A 2 -1.038 -7.077 -0.111 1.00 1.00 O ATOM 51 CB ALA A 2 -2.368 -7.487 2.478 1.00 1.00 C ATOM 0 H ALA A 2 -3.495 -6.043 0.144 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.937 -5.394 2.523 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.436 -7.772 2.965 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.157 -7.402 3.225 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.642 -8.247 1.746 1.00 1.00 H new HETATM 57 N DHA A 3 -0.065 -5.322 0.934 1.00 1.00 N HETATM 58 CA DHA A 3 1.121 -5.155 0.074 1.00 1.00 C HETATM 59 CB DHA A 3 1.411 -5.873 -1.002 1.00 1.00 C HETATM 60 C DHA A 3 1.995 -4.079 0.514 1.00 1.00 C HETATM 61 O DHA A 3 1.659 -3.457 1.522 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.319 -5.664 -1.568 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.742 -6.672 -1.321 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.198 -4.716 1.743 1.00 1.00 H new ATOM 65 N ALA A 4 3.100 -3.805 -0.177 1.00 1.00 N ATOM 66 CA ALA A 4 3.981 -2.698 0.182 1.00 1.00 C ATOM 67 C ALA A 4 4.167 -1.745 -0.995 1.00 1.00 C ATOM 68 O ALA A 4 4.431 -2.180 -2.116 1.00 1.00 O ATOM 69 CB ALA A 4 5.327 -3.227 0.651 1.00 1.00 C ATOM 0 H ALA A 4 3.406 -4.337 -0.991 1.00 1.00 H new ATOM 0 HA ALA A 4 3.517 -2.144 0.998 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.974 -2.391 0.916 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.183 -3.865 1.523 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.790 -3.805 -0.149 1.00 1.00 H new ATOM 75 N SER A 5 4.023 -0.445 -0.728 1.00 1.00 N ATOM 76 CA SER A 5 4.175 0.596 -1.807 1.00 1.00 C ATOM 77 C SER A 5 3.143 0.469 -2.830 1.00 1.00 C ATOM 78 CB SER A 5 5.612 0.562 -2.401 1.00 1.00 C ATOM 0 H SER A 5 3.806 -0.071 0.196 1.00 1.00 H new ATOM 0 HA SER A 5 4.033 1.578 -1.356 1.00 1.00 H new HETATM 82 N BB9 A 6 1.944 0.959 -2.789 1.00 1.00 N HETATM 83 CA BB9 A 6 1.229 0.664 -3.896 1.00 1.00 C HETATM 84 C BB9 A 6 -0.138 1.099 -4.093 1.00 1.00 C HETATM 85 O BB9 A 6 -0.821 0.830 -5.083 1.00 1.00 O HETATM 86 CB BB9 A 6 1.934 -0.113 -4.861 1.00 1.00 C HETATM 87 SG BB9 A 6 3.482 -0.413 -4.273 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.523 1.513 -2.043 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.538 -0.455 -5.817 1.00 1.00 H new ATOM 89 N THR A 7 -0.588 1.841 -3.085 1.00 1.00 N ATOM 90 CA THR A 7 -1.929 2.415 -3.089 1.00 1.00 C ATOM 91 C THR A 7 -1.890 3.896 -2.724 1.00 1.00 C ATOM 92 O THR A 7 -0.871 4.401 -2.249 1.00 1.00 O ATOM 93 CB THR A 7 -2.866 1.671 -2.116 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.145 2.315 -2.074 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.274 1.619 -0.715 1.00 1.00 C ATOM 0 H THR A 7 -0.041 2.059 -2.252 1.00 1.00 H new ATOM 0 HA THR A 7 -2.320 2.305 -4.101 1.00 1.00 H new ATOM 0 HB THR A 7 -2.984 0.650 -2.479 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.733 1.834 -1.455 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.957 1.089 -0.051 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.317 1.098 -0.743 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.124 2.633 -0.346 1.00 1.00 H new HETATM 103 N DBU A 8 -3.001 4.588 -2.945 1.00 1.00 N HETATM 104 CA DBU A 8 -3.157 6.026 -2.717 1.00 1.00 C HETATM 105 CB DBU A 8 -2.829 6.962 -3.601 1.00 1.00 C HETATM 106 CG DBU A 8 -2.242 6.635 -4.981 1.00 1.00 C HETATM 107 C DBU A 8 -3.719 6.403 -1.399 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.306 6.090 -4.858 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -2.948 6.022 -5.541 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.055 7.561 -5.525 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.983 8.008 -3.335 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.064 5.543 -0.497 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.545 6.148 0.612 1.00 1.00 C HETATM 115 C BB9 A 9 -5.004 5.425 1.781 1.00 1.00 C HETATM 116 O BB9 A 9 -5.443 5.957 2.801 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.564 7.578 0.541 1.00 1.00 C HETATM 118 SG BB9 A 9 -3.958 8.048 -0.958 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.010 4.525 -0.540 1.00 1.00 H new HETATM 0 HB BB9 A 9 -4.912 8.250 1.326 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.904 4.105 1.645 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.268 3.197 2.729 1.00 1.00 C HETATM 122 C TS9 A 10 -4.063 2.990 3.647 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.801 1.832 2.165 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.814 1.257 1.328 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.124 0.887 3.281 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.080 2.139 1.313 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.105 2.509 2.245 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.579 0.990 0.445 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.226 0.698 3.869 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.890 1.327 3.920 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.492 -0.052 2.868 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.800 0.703 -0.261 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.828 0.138 1.077 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.467 1.307 -0.103 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.182 0.463 0.886 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.823 2.926 0.603 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.931 2.714 1.759 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.077 3.641 3.310 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.927 2.488 3.282 1.00 1.00 N HETATM 141 CA BB9 A 11 -2.052 2.429 4.311 1.00 1.00 C HETATM 142 C BB9 A 11 -0.704 1.912 4.183 1.00 1.00 C HETATM 143 O BB9 A 11 0.109 1.858 5.106 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.567 2.923 5.549 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.153 3.435 5.305 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.650 2.158 2.357 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.024 2.962 6.493 1.00 1.00 H new ATOM 147 N THR A 12 -0.427 1.486 2.952 1.00 1.00 N ATOM 148 CA THR A 12 0.882 0.940 2.607 1.00 1.00 C ATOM 149 C THR A 12 1.450 1.656 1.383 1.00 1.00 C ATOM 150 CB THR A 12 0.812 -0.584 2.375 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.232 -0.906 1.369 1.00 1.00 O ATOM 152 CG2 THR A 12 0.423 -1.316 3.648 1.00 1.00 C ATOM 0 H THR A 12 -1.091 1.509 2.178 1.00 1.00 H new ATOM 0 HA THR A 12 1.553 1.110 3.449 1.00 1.00 H new ATOM 0 HB THR A 12 1.801 -0.897 2.039 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.382 -2.388 3.453 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.163 -1.116 4.423 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.555 -0.970 3.982 1.00 1.00 H new HETATM 159 N BB9 A 13 2.570 1.362 0.804 1.00 1.00 N HETATM 160 CA BB9 A 13 2.815 2.166 -0.255 1.00 1.00 C HETATM 161 C BB9 A 13 4.077 1.971 -1.051 1.00 1.00 C HETATM 162 CB BB9 A 13 1.799 3.146 -0.495 1.00 1.00 C HETATM 163 SG BB9 A 13 0.592 2.962 0.665 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.237 0.633 1.056 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.806 3.887 -1.294 1.00 1.00 H new HETATM 166 N MH6 A 14 5.150 2.139 -0.054 1.00 1.00 N HETATM 167 CA MH6 A 14 6.267 1.518 -0.201 1.00 1.00 C HETATM 168 C MH6 A 14 7.272 1.753 0.857 1.00 1.00 C HETATM 169 CB MH6 A 14 6.649 0.603 -1.287 1.00 1.00 C HETATM 172 N BB9 A 15 8.440 1.201 0.870 1.00 1.00 N HETATM 173 CA BB9 A 15 9.158 1.587 1.948 1.00 1.00 C HETATM 174 C BB9 A 15 10.500 1.128 2.223 1.00 1.00 C HETATM 175 O BB9 A 15 11.161 1.476 3.200 1.00 1.00 O HETATM 176 CB BB9 A 15 8.483 2.498 2.813 1.00 1.00 C HETATM 177 SG BB9 A 15 6.951 2.805 2.179 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.842 0.550 0.196 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.889 2.924 3.730 1.00 1.00 H new HETATM 179 N DHA A 16 10.948 0.276 1.302 1.00 1.00 N HETATM 180 CA DHA A 16 12.266 -0.378 1.296 1.00 1.00 C HETATM 181 CB DHA A 16 13.213 -0.219 2.207 1.00 1.00 C HETATM 182 C DHA A 16 12.462 -1.259 0.159 1.00 1.00 C HETATM 183 O DHA A 16 11.540 -1.362 -0.650 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.158 -0.752 2.109 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.047 0.445 3.055 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.282 0.089 0.552 1.00 1.00 H new HETATM 187 N NH2 A 17 13.609 -1.913 0.035 1.00 1.00 N TER 190 NH2 A 17