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 -70:sc= 0.835 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.522 USER MOD Set 1.3: A 10 TS9 OG3 : rot 101:sc= 0.573 USER MOD Single : A 0 QUA O15 : rot -70:sc= 0.556 USER MOD Single : A 1 ILE N :NH3+ -165:sc= -3.74! (180deg=-3.98!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0112 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.933 -1.347 -0.477 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.172 -1.353 0.066 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.433 -1.728 -0.649 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.614 -1.721 0.031 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.322 -2.069 -1.992 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.719 -2.069 -0.685 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.474 -2.421 -2.697 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.038 -2.077 0.080 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.702 -2.421 -2.028 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.682 -0.799 -0.003 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.981 -3.171 -0.489 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.383 -2.813 -4.168 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.170 -2.325 -4.760 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.972 -2.764 -2.692 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.430 -4.332 -4.294 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.019 -3.099 -2.014 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.986 -3.039 -0.087 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.592 -4.768 -3.750 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.366 -4.703 -3.877 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.365 -4.612 -5.345 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.821 -2.294 1.126 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.945 -3.334 -2.539 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.029 -2.734 -3.780 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.351 -2.062 -2.487 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.175 -0.143 0.519 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.217 -1.350 -4.846 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.227 -2.367 -4.693 1.00 1.00 H new ATOM 28 N ILE A 1 -5.484 -4.542 -0.184 1.00 1.00 N ATOM 29 CA ILE A 1 -5.722 -4.983 1.213 1.00 1.00 C ATOM 30 C ILE A 1 -4.407 -5.081 1.983 1.00 1.00 C ATOM 31 O ILE A 1 -4.354 -4.805 3.181 1.00 1.00 O ATOM 32 CB ILE A 1 -6.442 -6.353 1.251 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.617 -7.461 0.556 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.825 -6.240 0.624 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.313 -7.220 -0.916 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.383 -4.239 -0.610 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.360 -4.236 1.686 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.549 -6.640 2.297 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.674 -7.578 1.090 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -6.155 -8.404 0.649 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.320 -7.211 0.657 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.417 -5.511 1.178 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.729 -5.917 -0.413 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.731 -8.054 -1.309 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.247 -7.136 -1.471 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.743 -6.297 -1.023 1.00 1.00 H new ATOM 47 N ALA A 2 -3.348 -5.476 1.277 1.00 1.00 N ATOM 48 CA ALA A 2 -2.029 -5.622 1.880 1.00 1.00 C ATOM 49 C ALA A 2 -0.956 -5.803 0.809 1.00 1.00 C ATOM 50 O ALA A 2 -0.978 -6.780 0.060 1.00 1.00 O ATOM 51 CB ALA A 2 -2.014 -6.799 2.844 1.00 1.00 C ATOM 0 H ALA A 2 -3.381 -5.701 0.283 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.808 -4.710 2.434 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.022 -6.895 3.286 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.748 -6.633 3.632 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.261 -7.714 2.305 1.00 1.00 H new HETATM 57 N DHA A 3 -0.018 -4.856 0.753 1.00 1.00 N HETATM 58 CA DHA A 3 1.123 -4.815 -0.168 1.00 1.00 C HETATM 59 CB DHA A 3 1.261 -5.522 -1.279 1.00 1.00 C HETATM 60 C DHA A 3 2.146 -3.899 0.280 1.00 1.00 C HETATM 61 O DHA A 3 1.941 -3.309 1.337 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.157 -5.409 -1.889 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.478 -6.217 -1.584 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.023 -4.266 1.585 1.00 1.00 H new ATOM 65 N ALA A 4 3.232 -3.711 -0.453 1.00 1.00 N ATOM 66 CA ALA A 4 4.262 -2.769 -0.048 1.00 1.00 C ATOM 67 C ALA A 4 4.496 -1.726 -1.132 1.00 1.00 C ATOM 68 O ALA A 4 4.885 -2.060 -2.251 1.00 1.00 O ATOM 69 CB ALA A 4 5.537 -3.519 0.276 1.00 1.00 C ATOM 0 H ALA A 4 3.422 -4.197 -1.329 1.00 1.00 H new ATOM 0 HA ALA A 4 3.931 -2.241 0.847 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.308 -2.811 0.579 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.349 -4.222 1.088 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.872 -4.065 -0.606 1.00 1.00 H new ATOM 75 N SER A 5 4.248 -0.459 -0.789 1.00 1.00 N ATOM 76 CA SER A 5 4.300 0.646 -1.808 1.00 1.00 C ATOM 77 C SER A 5 3.254 0.483 -2.810 1.00 1.00 C ATOM 78 CB SER A 5 5.719 0.756 -2.439 1.00 1.00 C ATOM 0 H SER A 5 4.013 -0.156 0.156 1.00 1.00 H new ATOM 0 HA SER A 5 4.106 1.592 -1.302 1.00 1.00 H new HETATM 82 N BB9 A 6 2.006 0.813 -2.695 1.00 1.00 N HETATM 83 CA BB9 A 6 1.294 0.528 -3.806 1.00 1.00 C HETATM 84 C BB9 A 6 -0.122 0.806 -3.935 1.00 1.00 C HETATM 85 O BB9 A 6 -0.783 0.586 -4.950 1.00 1.00 O HETATM 86 CB BB9 A 6 2.055 -0.066 -4.855 1.00 1.00 C HETATM 87 SG BB9 A 6 3.646 -0.220 -4.335 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.548 1.246 -1.893 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.670 -0.369 -5.829 1.00 1.00 H new ATOM 89 N THR A 7 -0.653 1.312 -2.823 1.00 1.00 N ATOM 90 CA THR A 7 -1.981 1.912 -2.821 1.00 1.00 C ATOM 91 C THR A 7 -1.874 3.420 -2.659 1.00 1.00 C ATOM 92 O THR A 7 -0.805 3.946 -2.349 1.00 1.00 O ATOM 93 CB THR A 7 -2.885 1.338 -1.711 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.168 1.975 -1.744 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.265 1.521 -0.333 1.00 1.00 C ATOM 0 H THR A 7 -0.184 1.317 -1.917 1.00 1.00 H new ATOM 0 HA THR A 7 -2.441 1.670 -3.779 1.00 1.00 H new ATOM 0 HB THR A 7 -2.997 0.270 -1.896 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.736 1.603 -1.037 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.930 1.105 0.423 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.305 1.006 -0.295 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.115 2.583 -0.139 1.00 1.00 H new HETATM 103 N DBU A 8 -2.981 4.110 -2.870 1.00 1.00 N HETATM 104 CA DBU A 8 -3.063 5.567 -2.901 1.00 1.00 C HETATM 105 CB DBU A 8 -2.836 6.288 -3.985 1.00 1.00 C HETATM 106 CG DBU A 8 -2.457 5.643 -5.327 1.00 1.00 C HETATM 107 C DBU A 8 -3.418 6.206 -1.616 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.531 5.080 -5.211 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.253 4.970 -5.645 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.318 6.421 -6.078 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.920 7.373 -3.925 1.00 1.00 H new ATOM 113 N CYS A 9 -3.409 5.553 -0.488 1.00 1.00 N ATOM 114 CA CYS A 9 -3.801 6.401 0.637 1.00 1.00 C ATOM 115 C CYS A 9 -4.578 5.646 1.691 1.00 1.00 C ATOM 116 O CYS A 9 -5.249 6.286 2.502 1.00 1.00 O ATOM 117 CB CYS A 9 -4.628 7.554 0.078 1.00 1.00 C ATOM 118 SG CYS A 9 -3.891 7.870 -1.534 1.00 1.00 S ATOM 0 H CYS A 9 -3.173 4.576 -0.314 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.904 6.769 1.136 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.681 7.286 -0.009 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.575 8.433 0.721 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.493 4.318 1.685 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.129 3.499 2.709 1.00 1.00 C HETATM 124 C TS9 A 10 -4.055 2.939 3.643 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.971 2.348 2.056 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.093 1.408 1.465 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.821 1.665 3.083 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.863 2.990 0.937 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.736 3.913 1.601 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.695 2.011 0.120 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.184 1.239 3.858 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.502 2.388 3.531 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.397 0.870 2.609 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.035 1.303 -0.382 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.373 1.470 0.780 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.273 2.558 -0.624 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -4.998 0.632 2.056 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.197 3.454 0.210 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.317 4.346 0.941 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.817 4.114 3.290 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.922 2.447 3.259 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.173 2.032 4.306 1.00 1.00 C HETATM 144 C BB9 A 11 -0.857 1.440 4.164 1.00 1.00 C HETATM 145 O BB9 A 11 -0.157 1.068 5.105 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.790 2.228 5.582 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.300 2.937 5.344 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.567 2.350 2.308 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.356 1.963 6.546 1.00 1.00 H new ATOM 149 N THR A 12 -0.472 1.325 2.893 1.00 1.00 N ATOM 150 CA THR A 12 0.834 0.770 2.534 1.00 1.00 C ATOM 151 C THR A 12 1.431 1.530 1.352 1.00 1.00 C ATOM 152 CB THR A 12 0.742 -0.738 2.223 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.411 -1.015 1.332 1.00 1.00 O ATOM 154 CG2 THR A 12 0.510 -1.551 3.483 1.00 1.00 C ATOM 0 H THR A 12 -1.043 1.608 2.097 1.00 1.00 H new ATOM 0 HA THR A 12 1.494 0.888 3.393 1.00 1.00 H new ATOM 0 HB THR A 12 1.687 -1.015 1.755 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.450 -2.609 3.228 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.336 -1.391 4.176 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.423 -1.238 3.952 1.00 1.00 H new HETATM 161 N BB9 A 13 2.578 1.274 0.805 1.00 1.00 N HETATM 162 CA BB9 A 13 2.841 2.111 -0.224 1.00 1.00 C HETATM 163 C BB9 A 13 4.132 1.974 -0.987 1.00 1.00 C HETATM 164 CB BB9 A 13 1.813 3.075 -0.472 1.00 1.00 C HETATM 165 SG BB9 A 13 0.573 2.838 0.640 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.253 0.553 1.062 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.830 3.836 -1.252 1.00 1.00 H new HETATM 168 N MH6 A 14 5.173 2.115 0.041 1.00 1.00 N HETATM 169 CA MH6 A 14 6.336 1.604 -0.169 1.00 1.00 C HETATM 170 C MH6 A 14 7.325 1.790 0.913 1.00 1.00 C HETATM 171 CB MH6 A 14 6.789 0.855 -1.354 1.00 1.00 C HETATM 174 N BB9 A 15 8.542 1.366 0.845 1.00 1.00 N HETATM 175 CA BB9 A 15 9.239 1.663 1.962 1.00 1.00 C HETATM 176 C BB9 A 15 10.630 1.302 2.148 1.00 1.00 C HETATM 177 O BB9 A 15 11.282 1.549 3.161 1.00 1.00 O HETATM 178 CB BB9 A 15 8.486 2.368 2.955 1.00 1.00 C HETATM 179 SG BB9 A 15 6.920 2.601 2.374 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.993 0.864 0.081 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.862 2.698 3.923 1.00 1.00 H new HETATM 181 N DHA A 16 11.138 0.680 1.081 1.00 1.00 N HETATM 182 CA DHA A 16 12.513 0.166 0.937 1.00 1.00 C HETATM 183 CB DHA A 16 13.440 0.150 1.885 1.00 1.00 C HETATM 184 C DHA A 16 12.792 -0.346 -0.396 1.00 1.00 C HETATM 185 O DHA A 16 11.884 -0.297 -1.226 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.430 -0.254 1.673 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.212 0.541 2.877 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.496 0.648 0.289 1.00 1.00 H new HETATM 189 N NH2 A 17 13.994 -0.843 -0.672 1.00 1.00 N TER 192 NH2 A 17