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 -77:sc= -0.904! USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.603 USER MOD Set 1.3: A 10 TS9 OG3 : rot 111:sc= 0.56 USER MOD Single : A 0 QUA O15 : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ -177:sc= -0.084 (180deg=-0.0903) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.112 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.281 -1.129 -0.324 1.00 1.00 O HETATM 2 C11 QUA A 0 0.139 -1.209 0.128 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.037 -1.636 -0.692 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.271 -1.664 -0.122 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.794 -1.987 -2.013 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.295 -2.065 -0.924 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.862 -2.393 -2.812 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.669 -2.092 -0.263 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.149 -2.433 -2.253 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.288 -0.804 -0.351 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.604 -3.152 -0.911 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.615 -2.786 -4.266 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.418 -2.175 -4.768 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.334 -2.847 -3.020 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.489 -4.298 -4.380 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.447 -3.172 -2.435 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.640 -2.933 -0.652 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.654 -4.641 -3.769 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.410 -4.767 -4.033 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.313 -4.571 -5.420 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.517 -2.362 0.782 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.298 -3.469 -3.049 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.276 -2.882 -4.108 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.217 -1.946 -2.419 1.00 1.00 H new HETATM 0 H16 QUA A 0 -4.893 -0.205 0.316 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.280 -2.443 -5.701 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.462 -2.438 -4.858 1.00 1.00 H new ATOM 28 N ILE A 1 -5.300 -4.536 -0.436 1.00 1.00 N ATOM 29 CA ILE A 1 -5.649 -4.756 0.997 1.00 1.00 C ATOM 30 C ILE A 1 -4.417 -5.141 1.811 1.00 1.00 C ATOM 31 O ILE A 1 -4.360 -4.910 3.020 1.00 1.00 O ATOM 32 CB ILE A 1 -6.722 -5.854 1.152 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.361 -7.085 0.311 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.087 -5.312 0.750 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.212 -8.301 0.616 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.146 -4.226 -0.956 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.048 -3.814 1.374 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.761 -6.158 2.198 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.464 -6.836 -0.745 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.313 -7.334 0.479 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.837 -6.095 0.863 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.345 -4.467 1.388 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.057 -4.986 -0.290 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.899 -9.132 -0.017 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.090 -8.577 1.664 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.259 -8.070 0.421 1.00 1.00 H new ATOM 47 N ALA A 2 -3.432 -5.733 1.139 1.00 1.00 N ATOM 48 CA ALA A 2 -2.181 -6.115 1.786 1.00 1.00 C ATOM 49 C ALA A 2 -1.046 -6.214 0.772 1.00 1.00 C ATOM 50 O ALA A 2 -1.047 -7.099 -0.084 1.00 1.00 O ATOM 51 CB ALA A 2 -2.346 -7.435 2.525 1.00 1.00 C ATOM 0 H ALA A 2 -3.477 -5.958 0.145 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.925 -5.339 2.507 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.404 -7.705 3.002 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.121 -7.332 3.285 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.632 -8.214 1.818 1.00 1.00 H new HETATM 57 N DHA A 3 -0.083 -5.297 0.887 1.00 1.00 N HETATM 58 CA DHA A 3 1.094 -5.144 0.012 1.00 1.00 C HETATM 59 CB DHA A 3 1.363 -5.868 -1.066 1.00 1.00 C HETATM 60 C DHA A 3 1.984 -4.081 0.446 1.00 1.00 C HETATM 61 O DHA A 3 1.664 -3.460 1.459 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.266 -5.670 -1.644 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.681 -6.661 -1.374 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.199 -4.687 1.696 1.00 1.00 H new ATOM 65 N ALA A 4 3.082 -3.809 -0.257 1.00 1.00 N ATOM 66 CA ALA A 4 3.986 -2.724 0.117 1.00 1.00 C ATOM 67 C ALA A 4 4.183 -1.750 -1.042 1.00 1.00 C ATOM 68 O ALA A 4 4.458 -2.163 -2.168 1.00 1.00 O ATOM 69 CB ALA A 4 5.325 -3.288 0.571 1.00 1.00 C ATOM 0 H ALA A 4 3.367 -4.326 -1.089 1.00 1.00 H new ATOM 0 HA ALA A 4 3.536 -2.176 0.944 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.990 -2.469 0.847 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.173 -3.938 1.433 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.773 -3.861 -0.241 1.00 1.00 H new ATOM 75 N SER A 5 4.039 -0.452 -0.753 1.00 1.00 N ATOM 76 CA SER A 5 4.215 0.610 -1.807 1.00 1.00 C ATOM 77 C SER A 5 3.201 0.508 -2.851 1.00 1.00 C ATOM 78 CB SER A 5 5.662 0.577 -2.378 1.00 1.00 C ATOM 0 H SER A 5 3.806 -0.095 0.174 1.00 1.00 H new ATOM 0 HA SER A 5 4.071 1.584 -1.339 1.00 1.00 H new HETATM 82 N BB9 A 6 2.001 0.999 -2.821 1.00 1.00 N HETATM 83 CA BB9 A 6 1.305 0.732 -3.947 1.00 1.00 C HETATM 84 C BB9 A 6 -0.060 1.171 -4.164 1.00 1.00 C HETATM 85 O BB9 A 6 -0.716 0.932 -5.177 1.00 1.00 O HETATM 86 CB BB9 A 6 2.028 -0.023 -4.918 1.00 1.00 C HETATM 87 SG BB9 A 6 3.564 -0.339 -4.309 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.568 1.535 -2.069 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.649 -0.341 -5.889 1.00 1.00 H new ATOM 89 N THR A 7 -0.543 1.875 -3.142 1.00 1.00 N ATOM 90 CA THR A 7 -1.903 2.412 -3.152 1.00 1.00 C ATOM 91 C THR A 7 -1.910 3.904 -2.826 1.00 1.00 C ATOM 92 O THR A 7 -0.890 4.466 -2.427 1.00 1.00 O ATOM 93 CB THR A 7 -2.810 1.665 -2.151 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.105 2.275 -2.111 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.203 1.662 -0.756 1.00 1.00 C ATOM 0 H THR A 7 -0.013 2.087 -2.297 1.00 1.00 H new ATOM 0 HA THR A 7 -2.295 2.266 -4.159 1.00 1.00 H new ATOM 0 HB THR A 7 -2.904 0.633 -2.488 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.674 1.793 -1.475 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.864 1.129 -0.073 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.232 1.167 -0.783 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.077 2.689 -0.412 1.00 1.00 H new HETATM 103 N DBU A 8 -3.066 4.540 -2.996 1.00 1.00 N HETATM 104 CA DBU A 8 -3.280 5.978 -2.801 1.00 1.00 C HETATM 105 CB DBU A 8 -3.012 6.903 -3.716 1.00 1.00 C HETATM 106 CG DBU A 8 -2.441 6.565 -5.101 1.00 1.00 C HETATM 107 C DBU A 8 -3.831 6.367 -1.480 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.480 6.064 -4.986 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.132 5.907 -5.629 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.306 7.483 -5.673 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.206 7.948 -3.473 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.116 5.519 -0.546 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.602 6.135 0.557 1.00 1.00 C HETATM 115 C BB9 A 9 -5.003 5.426 1.759 1.00 1.00 C HETATM 116 O BB9 A 9 -5.429 5.971 2.777 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.690 7.559 0.445 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.140 8.012 -1.082 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.016 4.504 -0.561 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.052 8.237 1.218 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.870 4.106 1.652 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.213 3.210 2.753 1.00 1.00 C HETATM 122 C TS9 A 10 -3.997 3.012 3.660 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.747 1.837 2.211 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.768 1.259 1.368 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.051 0.902 3.341 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.040 2.130 1.375 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.055 2.498 2.320 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.543 0.974 0.521 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.144 0.723 3.919 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.811 1.345 3.985 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.420 -0.043 2.942 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.772 0.688 -0.195 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.777 0.123 1.161 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.440 1.282 -0.016 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -4.392 0.464 1.800 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.798 2.914 0.657 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.889 2.694 1.844 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.012 3.663 3.340 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.875 2.478 3.297 1.00 1.00 N HETATM 141 CA BB9 A 11 -1.987 2.435 4.317 1.00 1.00 C HETATM 142 C BB9 A 11 -0.651 1.888 4.191 1.00 1.00 C HETATM 143 O BB9 A 11 0.167 1.831 5.109 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.475 2.979 5.545 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.055 3.513 5.304 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.617 2.113 2.380 1.00 1.00 H new HETATM 0 HB BB9 A 11 -1.919 3.039 6.480 1.00 1.00 H new ATOM 147 N THR A 12 -0.388 1.447 2.962 1.00 1.00 N ATOM 148 CA THR A 12 0.921 0.902 2.608 1.00 1.00 C ATOM 149 C THR A 12 1.480 1.626 1.387 1.00 1.00 C ATOM 150 CB THR A 12 0.854 -0.619 2.364 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.213 -0.937 1.383 1.00 1.00 O ATOM 152 CG2 THR A 12 0.507 -1.365 3.641 1.00 1.00 C ATOM 0 H THR A 12 -1.062 1.456 2.197 1.00 1.00 H new ATOM 0 HA THR A 12 1.594 1.065 3.450 1.00 1.00 H new ATOM 0 HB THR A 12 1.834 -0.924 1.998 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.467 -2.435 3.438 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.268 -1.167 4.396 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.463 -1.029 4.007 1.00 1.00 H new HETATM 159 N BB9 A 13 2.604 1.347 0.814 1.00 1.00 N HETATM 160 CA BB9 A 13 2.842 2.153 -0.244 1.00 1.00 C HETATM 161 C BB9 A 13 4.109 1.973 -1.031 1.00 1.00 C HETATM 162 CB BB9 A 13 1.816 3.119 -0.489 1.00 1.00 C HETATM 163 SG BB9 A 13 0.607 2.921 0.667 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.280 0.628 1.069 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.816 3.859 -1.289 1.00 1.00 H new HETATM 166 N MH6 A 14 5.170 2.131 -0.022 1.00 1.00 N HETATM 167 CA MH6 A 14 6.287 1.510 -0.159 1.00 1.00 C HETATM 168 C MH6 A 14 7.278 1.742 0.915 1.00 1.00 C HETATM 169 CB MH6 A 14 6.681 0.602 -1.246 1.00 1.00 C HETATM 172 N BB9 A 15 8.449 1.201 0.939 1.00 1.00 N HETATM 173 CA BB9 A 15 9.151 1.583 2.031 1.00 1.00 C HETATM 174 C BB9 A 15 10.499 1.127 2.310 1.00 1.00 C HETATM 175 O BB9 A 15 11.150 1.458 3.299 1.00 1.00 O HETATM 176 CB BB9 A 15 8.452 2.484 2.895 1.00 1.00 C HETATM 177 SG BB9 A 15 6.928 2.780 2.240 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.866 0.561 0.263 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.840 2.908 3.821 1.00 1.00 H new HETATM 179 N DHA A 16 10.960 0.298 1.370 1.00 1.00 N HETATM 180 CA DHA A 16 12.292 -0.337 1.338 1.00 1.00 C HETATM 181 CB DHA A 16 13.257 -0.155 2.232 1.00 1.00 C HETATM 182 C DHA A 16 12.463 -1.223 0.192 1.00 1.00 C HETATM 183 O DHA A 16 11.512 -1.328 -0.582 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.210 -0.672 2.119 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.096 0.512 3.079 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.281 0.096 0.636 1.00 1.00 H new HETATM 187 N NH2 A 17 13.608 -1.879 0.011 1.00 1.00 N TER 190 NH2 A 17