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 180:sc= 0.745 USER MOD Set 1.2: A 7 THR OG1 : rot -157:sc= -0.245 USER MOD Set 1.3: A 10 TS9 OG3 : rot 177:sc= 0.751 USER MOD Single : A 0 QUA O15 : rot -73:sc= 0.561 USER MOD Single : A 1 ILE N :NH3+ -164:sc= -3.68! (180deg=-3.95!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0668 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.961 -1.319 -0.473 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.146 -1.333 0.068 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.405 -1.711 -0.652 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.586 -1.725 0.027 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.290 -2.034 -1.999 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.687 -2.075 -0.695 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.438 -2.389 -2.709 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.006 -2.105 0.070 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.666 -2.410 -2.041 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.661 -0.833 0.006 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.942 -3.198 -0.515 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.339 -2.759 -4.186 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.133 -2.249 -4.769 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.932 -2.759 -2.712 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.369 -4.277 -4.332 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.975 -3.112 -2.038 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.949 -3.075 -0.116 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.528 -4.711 -3.791 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.302 -4.664 -3.922 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.298 -4.543 -5.387 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.786 -2.336 1.112 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.897 -3.353 -2.567 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.988 -2.718 -3.800 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.319 -2.010 -2.493 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.505 -0.875 0.502 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.209 -1.278 -4.882 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.187 -2.314 -4.707 1.00 1.00 H new ATOM 28 N ILE A 1 -5.436 -4.568 -0.218 1.00 1.00 N ATOM 29 CA ILE A 1 -5.714 -5.037 1.162 1.00 1.00 C ATOM 30 C ILE A 1 -4.429 -5.108 1.980 1.00 1.00 C ATOM 31 O ILE A 1 -4.420 -4.811 3.176 1.00 1.00 O ATOM 32 CB ILE A 1 -6.396 -6.428 1.154 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.515 -7.501 0.474 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.757 -6.342 0.480 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.165 -7.231 -0.983 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.324 -4.269 -0.669 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.391 -4.316 1.620 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.532 -6.735 2.191 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.589 -7.599 1.040 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.029 -8.460 0.535 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.226 -7.326 0.481 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.388 -5.639 1.023 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.633 -6.000 -0.547 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.545 -8.042 -1.365 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.080 -7.166 -1.571 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.618 -6.291 -1.058 1.00 1.00 H new ATOM 47 N ALA A 2 -3.345 -5.503 1.317 1.00 1.00 N ATOM 48 CA ALA A 2 -2.040 -5.614 1.958 1.00 1.00 C ATOM 49 C ALA A 2 -0.947 -5.836 0.918 1.00 1.00 C ATOM 50 O ALA A 2 -0.926 -6.863 0.241 1.00 1.00 O ATOM 51 CB ALA A 2 -2.038 -6.749 2.973 1.00 1.00 C ATOM 0 H ALA A 2 -3.347 -5.753 0.328 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.837 -4.679 2.480 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.056 -6.817 3.441 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.791 -6.556 3.737 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.265 -7.688 2.469 1.00 1.00 H new HETATM 57 N DHA A 3 -0.038 -4.867 0.804 1.00 1.00 N HETATM 58 CA DHA A 3 1.098 -4.850 -0.117 1.00 1.00 C HETATM 59 CB DHA A 3 1.237 -5.594 -1.202 1.00 1.00 C HETATM 60 C DHA A 3 2.117 -3.916 0.299 1.00 1.00 C HETATM 61 O DHA A 3 1.909 -3.293 1.337 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.131 -5.497 -1.818 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.458 -6.304 -1.480 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.046 -4.249 1.616 1.00 1.00 H new ATOM 65 N ALA A 4 3.198 -3.745 -0.438 1.00 1.00 N ATOM 66 CA ALA A 4 4.228 -2.797 -0.054 1.00 1.00 C ATOM 67 C ALA A 4 4.449 -1.765 -1.148 1.00 1.00 C ATOM 68 O ALA A 4 4.819 -2.107 -2.270 1.00 1.00 O ATOM 69 CB ALA A 4 5.508 -3.540 0.268 1.00 1.00 C ATOM 0 H ALA A 4 3.386 -4.249 -1.305 1.00 1.00 H new ATOM 0 HA ALA A 4 3.904 -2.260 0.837 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.280 -2.827 0.556 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.329 -4.233 1.090 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.837 -4.096 -0.610 1.00 1.00 H new ATOM 75 N SER A 5 4.207 -0.496 -0.810 1.00 1.00 N ATOM 76 CA SER A 5 4.294 0.609 -1.826 1.00 1.00 C ATOM 77 C SER A 5 3.242 0.483 -2.828 1.00 1.00 C ATOM 78 CB SER A 5 5.716 0.676 -2.450 1.00 1.00 C ATOM 0 H SER A 5 3.954 -0.191 0.130 1.00 1.00 H new ATOM 0 HA SER A 5 4.128 1.561 -1.321 1.00 1.00 H new HETATM 82 N BB9 A 6 1.995 0.817 -2.696 1.00 1.00 N HETATM 83 CA BB9 A 6 1.275 0.571 -3.811 1.00 1.00 C HETATM 84 C BB9 A 6 -0.141 0.859 -3.925 1.00 1.00 C HETATM 85 O BB9 A 6 -0.810 0.663 -4.939 1.00 1.00 O HETATM 86 CB BB9 A 6 2.027 0.005 -4.883 1.00 1.00 C HETATM 87 SG BB9 A 6 3.621 -0.175 -4.376 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.544 1.226 -1.878 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.635 -0.265 -5.864 1.00 1.00 H new ATOM 89 N THR A 7 -0.663 1.351 -2.801 1.00 1.00 N ATOM 90 CA THR A 7 -1.998 1.939 -2.777 1.00 1.00 C ATOM 91 C THR A 7 -1.909 3.449 -2.624 1.00 1.00 C ATOM 92 O THR A 7 -0.854 3.989 -2.288 1.00 1.00 O ATOM 93 CB THR A 7 -2.872 1.358 -1.646 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.160 1.987 -1.651 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.220 1.548 -0.285 1.00 1.00 C ATOM 0 H THR A 7 -0.183 1.353 -1.901 1.00 1.00 H new ATOM 0 HA THR A 7 -2.471 1.691 -3.727 1.00 1.00 H new ATOM 0 HB THR A 7 -2.982 0.289 -1.826 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.565 1.909 -0.762 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.863 1.127 0.488 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.255 1.042 -0.270 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.074 2.612 -0.097 1.00 1.00 H new HETATM 103 N DBU A 8 -3.019 4.126 -2.867 1.00 1.00 N HETATM 104 CA DBU A 8 -3.119 5.582 -2.915 1.00 1.00 C HETATM 105 CB DBU A 8 -2.880 6.294 -4.004 1.00 1.00 C HETATM 106 CG DBU A 8 -2.468 5.640 -5.330 1.00 1.00 C HETATM 107 C DBU A 8 -3.505 6.232 -1.644 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.537 5.090 -5.191 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.250 4.954 -5.656 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.324 6.411 -6.087 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.979 7.379 -3.958 1.00 1.00 H new ATOM 113 N CYS A 9 -3.488 5.597 -0.508 1.00 1.00 N ATOM 114 CA CYS A 9 -3.918 6.449 0.601 1.00 1.00 C ATOM 115 C CYS A 9 -4.687 5.684 1.652 1.00 1.00 C ATOM 116 O CYS A 9 -5.441 6.302 2.403 1.00 1.00 O ATOM 117 CB CYS A 9 -4.767 7.575 0.018 1.00 1.00 C ATOM 118 SG CYS A 9 -4.029 7.881 -1.595 1.00 1.00 S ATOM 0 H CYS A 9 -3.224 4.630 -0.317 1.00 1.00 H new ATOM 0 HA CYS A 9 -3.039 6.849 1.107 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.813 7.282 -0.070 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.737 8.465 0.647 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.501 4.366 1.708 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.123 3.539 2.735 1.00 1.00 C HETATM 124 C TS9 A 10 -4.039 2.976 3.656 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.972 2.391 2.085 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.108 1.515 1.385 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.723 1.628 3.131 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.963 3.055 1.067 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.835 3.886 1.845 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.799 2.088 0.240 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.018 1.187 3.836 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.394 2.303 3.662 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.305 0.837 2.657 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.140 1.447 -0.346 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.407 1.473 0.904 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.449 2.650 -0.430 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.625 0.765 1.024 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.368 3.598 0.332 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.478 4.329 1.253 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.804 4.150 3.328 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.908 2.483 3.261 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.151 2.065 4.303 1.00 1.00 C HETATM 144 C BB9 A 11 -0.835 1.472 4.156 1.00 1.00 C HETATM 145 O BB9 A 11 -0.134 1.101 5.097 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.760 2.257 5.583 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.272 2.966 5.360 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.559 2.388 2.307 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.319 1.989 6.543 1.00 1.00 H new ATOM 149 N THR A 12 -0.448 1.354 2.885 1.00 1.00 N ATOM 150 CA THR A 12 0.856 0.791 2.532 1.00 1.00 C ATOM 151 C THR A 12 1.462 1.541 1.347 1.00 1.00 C ATOM 152 CB THR A 12 0.760 -0.720 2.230 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.390 -0.998 1.333 1.00 1.00 O ATOM 154 CG2 THR A 12 0.517 -1.525 3.494 1.00 1.00 C ATOM 0 H THR A 12 -1.015 1.639 2.087 1.00 1.00 H new ATOM 0 HA THR A 12 1.513 0.913 3.393 1.00 1.00 H new ATOM 0 HB THR A 12 1.707 -1.003 1.770 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.455 -2.584 3.244 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.339 -1.364 4.191 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.418 -1.205 3.955 1.00 1.00 H new HETATM 161 N BB9 A 13 2.604 1.267 0.799 1.00 1.00 N HETATM 162 CA BB9 A 13 2.880 2.098 -0.231 1.00 1.00 C HETATM 163 C BB9 A 13 4.168 1.936 -0.994 1.00 1.00 C HETATM 164 CB BB9 A 13 1.868 3.078 -0.479 1.00 1.00 C HETATM 165 SG BB9 A 13 0.625 2.861 0.634 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.267 0.535 1.056 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.897 3.839 -1.259 1.00 1.00 H new HETATM 168 N MH6 A 14 5.213 2.031 0.038 1.00 1.00 N HETATM 169 CA MH6 A 14 6.354 1.469 -0.168 1.00 1.00 C HETATM 170 C MH6 A 14 7.346 1.611 0.921 1.00 1.00 C HETATM 171 CB MH6 A 14 6.780 0.705 -1.354 1.00 1.00 C HETATM 174 N BB9 A 15 8.525 1.085 0.884 1.00 1.00 N HETATM 175 CA BB9 A 15 9.231 1.362 2.003 1.00 1.00 C HETATM 176 C BB9 A 15 10.584 0.891 2.224 1.00 1.00 C HETATM 177 O BB9 A 15 11.247 1.131 3.232 1.00 1.00 O HETATM 178 CB BB9 A 15 8.527 2.163 2.959 1.00 1.00 C HETATM 179 SG BB9 A 15 6.994 2.505 2.347 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.942 0.519 0.145 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.917 2.496 3.921 1.00 1.00 H new HETATM 181 N DHA A 16 11.042 0.167 1.198 1.00 1.00 N HETATM 182 CA DHA A 16 12.353 -0.504 1.117 1.00 1.00 C HETATM 183 CB DHA A 16 13.241 -0.595 2.096 1.00 1.00 C HETATM 184 C DHA A 16 12.611 -1.088 -0.191 1.00 1.00 C HETATM 185 O DHA A 16 11.740 -0.962 -1.051 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.184 -1.116 1.930 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.028 -0.149 3.068 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.426 0.183 0.385 1.00 1.00 H new HETATM 189 N NH2 A 17 13.756 -1.728 -0.411 1.00 1.00 N TER 192 NH2 A 17