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 -33:sc= 0.0317 USER MOD Set 1.2: A 7 THR OG1 : rot -155:sc= -0.4 USER MOD Set 1.3: A 10 TS9 OG3 : rot 134:sc= -0.323 USER MOD Single : A 0 QUA O15 : rot -72:sc= 0.414 USER MOD Single : A 1 ILE N :NH3+ -166:sc= -3.75! (180deg=-3.98!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0644 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.938 -1.335 -0.486 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.175 -1.345 0.042 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.425 -1.737 -0.687 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.613 -1.753 -0.017 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.298 -2.072 -2.031 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.706 -2.119 -0.745 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.439 -2.441 -2.747 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.032 -2.151 0.011 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.673 -2.464 -2.088 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.691 -0.880 -0.062 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.962 -3.250 -0.575 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.330 -2.826 -4.220 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.127 -2.307 -4.802 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.931 -2.829 -2.765 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.343 -4.346 -4.352 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.980 -3.180 -2.099 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.973 -3.123 -0.188 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.500 -4.766 -3.804 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.274 -4.739 -3.942 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.265 -4.621 -5.404 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.818 -2.378 1.055 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.895 -3.431 -2.635 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.976 -2.802 -3.854 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.323 -2.047 -2.518 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.021 -0.165 -0.088 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.207 -1.336 -4.908 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.181 -2.398 -4.750 1.00 1.00 H new ATOM 28 N ILE A 1 -5.466 -4.621 -0.259 1.00 1.00 N ATOM 29 CA ILE A 1 -5.734 -5.062 1.133 1.00 1.00 C ATOM 30 C ILE A 1 -4.449 -5.082 1.953 1.00 1.00 C ATOM 31 O ILE A 1 -4.442 -4.726 3.132 1.00 1.00 O ATOM 32 CB ILE A 1 -6.384 -6.470 1.161 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.489 -7.537 0.488 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.757 -6.430 0.508 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.181 -7.293 -0.984 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.364 -4.387 -0.728 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.428 -4.345 1.572 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.496 -6.759 2.206 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.548 -7.595 1.035 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.974 -8.508 0.585 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.202 -7.425 0.535 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.397 -5.732 1.048 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.658 -6.104 -0.528 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.548 -8.096 -1.361 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.112 -7.267 -1.551 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.663 -6.340 -1.094 1.00 1.00 H new ATOM 47 N ALA A 2 -3.361 -5.499 1.309 1.00 1.00 N ATOM 48 CA ALA A 2 -2.055 -5.564 1.953 1.00 1.00 C ATOM 49 C ALA A 2 -0.960 -5.806 0.921 1.00 1.00 C ATOM 50 O ALA A 2 -0.956 -6.832 0.241 1.00 1.00 O ATOM 51 CB ALA A 2 -2.036 -6.661 3.009 1.00 1.00 C ATOM 0 H ALA A 2 -3.361 -5.799 0.334 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.866 -4.608 2.441 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.054 -6.696 3.480 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.793 -6.452 3.765 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.247 -7.622 2.539 1.00 1.00 H new HETATM 57 N DHA A 3 -0.030 -4.856 0.821 1.00 1.00 N HETATM 58 CA DHA A 3 1.104 -4.848 -0.103 1.00 1.00 C HETATM 59 CB DHA A 3 1.237 -5.593 -1.188 1.00 1.00 C HETATM 60 C DHA A 3 2.128 -3.917 0.310 1.00 1.00 C HETATM 61 O DHA A 3 1.925 -3.294 1.348 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.131 -5.502 -1.805 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.453 -6.298 -1.465 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.031 -4.237 1.632 1.00 1.00 H new ATOM 65 N ALA A 4 3.207 -3.749 -0.431 1.00 1.00 N ATOM 66 CA ALA A 4 4.239 -2.800 -0.051 1.00 1.00 C ATOM 67 C ALA A 4 4.450 -1.762 -1.144 1.00 1.00 C ATOM 68 O ALA A 4 4.820 -2.101 -2.268 1.00 1.00 O ATOM 69 CB ALA A 4 5.523 -3.544 0.257 1.00 1.00 C ATOM 0 H ALA A 4 3.392 -4.255 -1.297 1.00 1.00 H new ATOM 0 HA ALA A 4 3.921 -2.267 0.845 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.297 -2.831 0.542 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.352 -4.241 1.077 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.845 -4.095 -0.626 1.00 1.00 H new ATOM 75 N SER A 5 4.201 -0.495 -0.802 1.00 1.00 N ATOM 76 CA SER A 5 4.284 0.613 -1.816 1.00 1.00 C ATOM 77 C SER A 5 3.238 0.482 -2.825 1.00 1.00 C ATOM 78 CB SER A 5 5.710 0.691 -2.433 1.00 1.00 C ATOM 0 H SER A 5 3.945 -0.194 0.138 1.00 1.00 H new ATOM 0 HA SER A 5 4.107 1.562 -1.310 1.00 1.00 H new HETATM 82 N BB9 A 6 1.992 0.818 -2.701 1.00 1.00 N HETATM 83 CA BB9 A 6 1.276 0.568 -3.818 1.00 1.00 C HETATM 84 C BB9 A 6 -0.138 0.859 -3.939 1.00 1.00 C HETATM 85 O BB9 A 6 -0.801 0.670 -4.960 1.00 1.00 O HETATM 86 CB BB9 A 6 2.034 -0.004 -4.883 1.00 1.00 C HETATM 87 SG BB9 A 6 3.626 -0.184 -4.367 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.539 1.232 -1.887 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.647 -0.278 -5.865 1.00 1.00 H new ATOM 89 N THR A 7 -0.667 1.336 -2.813 1.00 1.00 N ATOM 90 CA THR A 7 -2.002 1.926 -2.791 1.00 1.00 C ATOM 91 C THR A 7 -1.908 3.436 -2.619 1.00 1.00 C ATOM 92 O THR A 7 -0.843 3.971 -2.311 1.00 1.00 O ATOM 93 CB THR A 7 -2.887 1.333 -1.674 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.180 1.951 -1.693 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.256 1.519 -0.303 1.00 1.00 C ATOM 0 H THR A 7 -0.194 1.325 -1.910 1.00 1.00 H new ATOM 0 HA THR A 7 -2.471 1.690 -3.746 1.00 1.00 H new ATOM 0 HB THR A 7 -2.985 0.264 -1.862 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.585 1.891 -0.802 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.907 1.089 0.458 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.288 1.019 -0.277 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.120 2.582 -0.106 1.00 1.00 H new HETATM 103 N DBU A 8 -3.024 4.118 -2.820 1.00 1.00 N HETATM 104 CA DBU A 8 -3.117 5.575 -2.868 1.00 1.00 C HETATM 105 CB DBU A 8 -2.897 6.283 -3.962 1.00 1.00 C HETATM 106 CG DBU A 8 -2.516 5.625 -5.296 1.00 1.00 C HETATM 107 C DBU A 8 -3.472 6.232 -1.590 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.586 5.070 -5.175 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.308 4.943 -5.604 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.384 6.395 -6.057 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.989 7.368 -3.916 1.00 1.00 H new ATOM 113 N CYS A 9 -3.440 5.601 -0.452 1.00 1.00 N ATOM 114 CA CYS A 9 -3.837 6.465 0.660 1.00 1.00 C ATOM 115 C CYS A 9 -4.587 5.715 1.738 1.00 1.00 C ATOM 116 O CYS A 9 -5.215 6.359 2.579 1.00 1.00 O ATOM 117 CB CYS A 9 -4.689 7.594 0.090 1.00 1.00 C ATOM 118 SG CYS A 9 -3.976 7.888 -1.536 1.00 1.00 S ATOM 0 H CYS A 9 -3.185 4.632 -0.261 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.942 6.860 1.141 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.739 7.308 0.021 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.642 8.486 0.715 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.526 4.386 1.717 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.097 3.567 2.781 1.00 1.00 C HETATM 124 C TS9 A 10 -3.973 3.087 3.699 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.896 2.357 2.182 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -4.999 1.511 1.485 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.576 1.580 3.266 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.947 2.934 1.172 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.922 3.631 1.960 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.647 1.901 0.303 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.830 1.198 3.963 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.270 2.230 3.799 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.124 0.746 2.827 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.908 1.365 -0.292 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.183 1.195 0.937 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.353 2.401 -0.360 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.170 0.578 1.732 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.414 3.571 0.466 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.605 4.014 1.371 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.800 4.164 3.362 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.871 2.540 3.300 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.064 2.219 4.337 1.00 1.00 C HETATM 144 C BB9 A 11 -0.765 1.595 4.176 1.00 1.00 C HETATM 145 O BB9 A 11 -0.015 1.304 5.107 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.599 2.551 5.621 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.113 3.256 5.406 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.575 2.344 2.344 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.109 2.377 6.579 1.00 1.00 H new ATOM 149 N THR A 12 -0.454 1.356 2.902 1.00 1.00 N ATOM 150 CA THR A 12 0.834 0.773 2.526 1.00 1.00 C ATOM 151 C THR A 12 1.437 1.527 1.342 1.00 1.00 C ATOM 152 CB THR A 12 0.710 -0.733 2.213 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.433 -0.989 1.300 1.00 1.00 O ATOM 154 CG2 THR A 12 0.433 -1.533 3.472 1.00 1.00 C ATOM 0 H THR A 12 -1.073 1.556 2.116 1.00 1.00 H new ATOM 0 HA THR A 12 1.504 0.872 3.380 1.00 1.00 H new ATOM 0 HB THR A 12 1.655 -1.032 1.760 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.351 -2.590 3.220 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.249 -1.391 4.180 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.500 -1.193 3.921 1.00 1.00 H new HETATM 161 N BB9 A 13 2.581 1.260 0.798 1.00 1.00 N HETATM 162 CA BB9 A 13 2.852 2.094 -0.232 1.00 1.00 C HETATM 163 C BB9 A 13 4.142 1.940 -0.989 1.00 1.00 C HETATM 164 CB BB9 A 13 1.834 3.066 -0.483 1.00 1.00 C HETATM 165 SG BB9 A 13 0.590 2.841 0.628 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.249 0.534 1.056 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.859 3.826 -1.264 1.00 1.00 H new HETATM 168 N MH6 A 14 5.182 2.053 0.045 1.00 1.00 N HETATM 169 CA MH6 A 14 6.330 1.504 -0.153 1.00 1.00 C HETATM 170 C MH6 A 14 7.312 1.667 0.941 1.00 1.00 C HETATM 171 CB MH6 A 14 6.767 0.734 -1.331 1.00 1.00 C HETATM 174 N BB9 A 15 8.506 1.176 0.909 1.00 1.00 N HETATM 175 CA BB9 A 15 9.196 1.469 2.033 1.00 1.00 C HETATM 176 C BB9 A 15 10.562 1.040 2.261 1.00 1.00 C HETATM 177 O BB9 A 15 11.209 1.299 3.273 1.00 1.00 O HETATM 178 CB BB9 A 15 8.464 2.243 2.988 1.00 1.00 C HETATM 179 SG BB9 A 15 6.925 2.543 2.369 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.945 0.627 0.170 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.839 2.582 3.954 1.00 1.00 H new HETATM 181 N DHA A 16 11.046 0.320 1.245 1.00 1.00 N HETATM 182 CA DHA A 16 12.396 -0.267 1.151 1.00 1.00 C HETATM 183 CB DHA A 16 13.354 -0.162 2.060 1.00 1.00 C HETATM 184 C DHA A 16 12.610 -1.010 -0.082 1.00 1.00 C HETATM 185 O DHA A 16 11.676 -1.064 -0.882 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.320 -0.637 1.891 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.176 0.399 2.977 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.376 0.182 0.488 1.00 1.00 H new HETATM 189 N NH2 A 17 13.783 -1.594 -0.302 1.00 1.00 N TER 192 NH2 A 17