USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 85 hydrogens (48 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 DCY H2 : A 9 DCY N : A 8 DBU C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H2 : A 10 TS9 N : A 9 DCY C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H : A 10 TS9 N : A 9 DCY 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 NoAdj-H: A 17 DHA H : A 17 DHA N : A 16 DHA C :(H bumps) USER MOD Set 1.1: A 0 QUA O16 : rot 110:sc= -0.263 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.509 USER MOD Set 1.3: A 10 TS9 OG3 : rot -113:sc= 1.15 USER MOD Single : A 0 QUA O15 : rot -89:sc= 1.27 USER MOD Single : A 1 ILE N :NH3+ -173:sc= -0.228 (180deg=-0.261) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.052 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.570 -1.158 -0.416 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.571 -1.171 0.046 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.761 -1.636 -0.737 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.986 -1.657 -0.147 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.536 -2.026 -2.050 1.00 1.00 C HETATM 6 C9 QUA A 0 -4.021 -2.089 -0.922 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.613 -2.464 -2.821 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.385 -2.105 -0.242 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.890 -2.496 -2.241 1.00 1.00 C HETATM 10 O16 QUA A 0 -6.003 -0.819 -0.351 1.00 1.00 O HETATM 11 C7 QUA A 0 -6.334 -3.179 -0.852 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.386 -2.897 -4.270 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.161 -2.360 -4.782 1.00 1.00 O HETATM 14 C5 QUA A 0 -5.083 -2.937 -2.980 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.343 -4.416 -4.361 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.189 -3.246 -2.377 1.00 1.00 C HETATM 0 HC71 QUA A 0 -7.366 -2.945 -0.592 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.529 -4.795 -3.743 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.288 -4.829 -4.008 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.181 -4.714 -5.397 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -5.217 -2.357 0.805 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -7.044 -3.564 -2.974 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.036 -3.006 -4.067 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.532 -1.991 -2.473 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.765 -0.873 -0.965 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.332 -1.484 -5.186 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.214 -2.514 -4.867 1.00 1.00 H new ATOM 28 N ILE A 1 -6.041 -4.551 -0.343 1.00 1.00 N ATOM 29 CA ILE A 1 -6.373 -4.731 1.100 1.00 1.00 C ATOM 30 C ILE A 1 -5.127 -5.011 1.918 1.00 1.00 C ATOM 31 O ILE A 1 -5.162 -4.989 3.149 1.00 1.00 O ATOM 32 CB ILE A 1 -7.389 -5.874 1.312 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.939 -7.139 0.568 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.772 -5.437 0.849 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.772 -8.363 0.885 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.890 -4.245 -0.859 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.821 -3.797 1.438 1.00 1.00 H new ATOM 0 HB ILE A 1 -7.438 -6.107 2.376 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.979 -6.952 -0.505 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.898 -7.345 0.817 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -9.481 -6.250 1.003 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -9.089 -4.566 1.422 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.737 -5.181 -0.210 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -7.394 -9.216 0.322 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.713 -8.577 1.952 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.810 -8.178 0.609 1.00 1.00 H new ATOM 47 N ALA A 2 -4.025 -5.270 1.225 1.00 1.00 N ATOM 48 CA ALA A 2 -2.784 -5.647 1.880 1.00 1.00 C ATOM 49 C ALA A 2 -1.632 -5.689 0.881 1.00 1.00 C ATOM 50 O ALA A 2 -1.688 -6.420 -0.108 1.00 1.00 O ATOM 51 CB ALA A 2 -2.957 -6.991 2.562 1.00 1.00 C ATOM 0 H ALA A 2 -3.968 -5.225 0.208 1.00 1.00 H new ATOM 0 HA ALA A 2 -2.540 -4.897 2.632 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -2.025 -7.273 3.053 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.752 -6.923 3.304 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -3.218 -7.745 1.819 1.00 1.00 H new HETATM 57 N DHA A 3 -0.592 -4.901 1.158 1.00 1.00 N HETATM 58 CA DHA A 3 0.576 -4.658 0.296 1.00 1.00 C HETATM 59 CB DHA A 3 0.776 -5.165 -0.913 1.00 1.00 C HETATM 60 C DHA A 3 1.539 -3.755 0.898 1.00 1.00 C HETATM 61 O DHA A 3 1.280 -3.318 2.018 1.00 1.00 O HETATM 0 HB2 DHA A 3 1.682 -4.916 -1.465 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.034 -5.830 -1.354 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.649 -4.460 2.076 1.00 1.00 H new ATOM 65 N ALA A 4 2.638 -3.435 0.229 1.00 1.00 N ATOM 66 CA ALA A 4 3.546 -2.394 0.690 1.00 1.00 C ATOM 67 C ALA A 4 3.946 -1.501 -0.474 1.00 1.00 C ATOM 68 O ALA A 4 4.562 -1.968 -1.431 1.00 1.00 O ATOM 69 CB ALA A 4 4.771 -3.016 1.342 1.00 1.00 C ATOM 0 H ALA A 4 2.924 -3.885 -0.641 1.00 1.00 H new ATOM 0 HA ALA A 4 3.038 -1.782 1.435 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.442 -2.227 1.682 1.00 1.00 H new ATOM 0 HB2 ALA A 4 4.462 -3.622 2.194 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.289 -3.645 0.618 1.00 1.00 H new ATOM 75 N SER A 5 3.579 -0.217 -0.393 1.00 1.00 N ATOM 76 CA SER A 5 3.697 0.702 -1.593 1.00 1.00 C ATOM 77 C SER A 5 2.686 0.355 -2.585 1.00 1.00 C ATOM 78 CB SER A 5 5.139 0.705 -2.179 1.00 1.00 C ATOM 0 H SER A 5 3.207 0.224 0.448 1.00 1.00 H new ATOM 0 HA SER A 5 3.508 1.726 -1.271 1.00 1.00 H new HETATM 82 N BB9 A 6 1.483 0.831 -2.668 1.00 1.00 N HETATM 83 CA BB9 A 6 0.787 0.300 -3.695 1.00 1.00 C HETATM 84 C BB9 A 6 -0.584 0.668 -3.998 1.00 1.00 C HETATM 85 O BB9 A 6 -1.232 0.225 -4.946 1.00 1.00 O HETATM 86 CB BB9 A 6 1.513 -0.661 -4.461 1.00 1.00 C HETATM 87 SG BB9 A 6 3.054 -0.813 -3.798 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.047 1.526 -2.062 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.135 -1.204 -5.327 1.00 1.00 H new ATOM 89 N THR A 7 -1.086 1.536 -3.121 1.00 1.00 N ATOM 90 CA THR A 7 -2.457 2.030 -3.226 1.00 1.00 C ATOM 91 C THR A 7 -2.514 3.535 -2.987 1.00 1.00 C ATOM 92 O THR A 7 -1.518 4.153 -2.610 1.00 1.00 O ATOM 93 CB THR A 7 -3.394 1.319 -2.225 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.737 1.788 -2.392 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.949 1.555 -0.787 1.00 1.00 C ATOM 0 H THR A 7 -0.563 1.911 -2.330 1.00 1.00 H new ATOM 0 HA THR A 7 -2.797 1.812 -4.239 1.00 1.00 H new ATOM 0 HB THR A 7 -3.350 0.249 -2.428 1.00 1.00 H new ATOM 0 HG1 THR A 7 -5.325 1.331 -1.755 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.629 1.042 -0.107 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.939 1.169 -0.651 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.961 2.624 -0.573 1.00 1.00 H new HETATM 103 N DBU A 8 -3.688 4.120 -3.207 1.00 1.00 N HETATM 104 CA DBU A 8 -3.971 5.547 -3.033 1.00 1.00 C HETATM 105 CB DBU A 8 -3.458 6.514 -3.792 1.00 1.00 C HETATM 106 CG DBU A 8 -2.494 6.244 -4.956 1.00 1.00 C HETATM 107 C DBU A 8 -4.901 5.878 -1.925 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.600 5.746 -4.580 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -2.983 5.606 -5.692 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.214 7.188 -5.423 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.736 7.546 -3.576 1.00 1.00 H new HETATM 113 N DCY A 9 -5.369 4.980 -1.099 1.00 1.00 N HETATM 114 CA DCY A 9 -6.278 5.572 -0.104 1.00 1.00 C HETATM 115 C DCY A 9 -6.189 4.935 1.269 1.00 1.00 C HETATM 116 O DCY A 9 -6.187 5.672 2.257 1.00 1.00 O HETATM 117 CB DCY A 9 -5.967 7.064 -0.017 1.00 1.00 C HETATM 118 SG DCY A 9 -5.437 7.505 -1.675 1.00 1.00 S HETATM 0 HB3 DCY A 9 -6.844 7.636 0.285 1.00 1.00 H new HETATM 0 HB2 DCY A 9 -5.187 7.265 0.717 1.00 1.00 H new HETATM 0 HA DCY A 9 -7.300 5.392 -0.437 1.00 1.00 H new HETATM 0 H DCY A 9 -4.754 4.210 -0.834 1.00 1.00 H new HETATM 122 N TS9 A 10 -6.118 3.608 1.352 1.00 1.00 N HETATM 123 CA TS9 A 10 -6.205 2.921 2.639 1.00 1.00 C HETATM 124 C TS9 A 10 -4.889 3.058 3.407 1.00 1.00 C HETATM 125 CB TS9 A 10 -6.601 1.415 2.448 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.562 0.746 1.757 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.835 0.751 3.771 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -7.905 1.380 1.575 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -8.854 2.220 2.244 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -8.521 0.002 1.368 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.925 0.800 4.369 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.642 1.261 4.296 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.108 -0.292 3.611 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.801 -0.647 0.870 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.788 -0.426 2.334 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -9.416 0.092 0.752 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.882 0.469 0.873 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -7.639 1.715 0.572 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -9.692 2.235 1.736 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.991 3.393 3.229 1.00 1.00 H new HETATM 142 N BB9 A 11 -3.752 2.545 3.053 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.775 2.842 3.942 1.00 1.00 C HETATM 144 C BB9 A 11 -1.399 2.407 3.812 1.00 1.00 C HETATM 145 O BB9 A 11 -0.510 2.683 4.619 1.00 1.00 O HETATM 146 CB BB9 A 11 -3.206 3.637 5.047 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.847 3.955 4.873 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -3.539 1.982 2.230 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.575 3.981 5.867 1.00 1.00 H new ATOM 149 N THR A 12 -1.173 1.665 2.729 1.00 1.00 N ATOM 150 CA THR A 12 0.165 1.164 2.431 1.00 1.00 C ATOM 151 C THR A 12 0.768 1.890 1.243 1.00 1.00 C ATOM 152 CB THR A 12 0.184 -0.357 2.191 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.908 -0.766 1.272 1.00 1.00 O ATOM 154 CG2 THR A 12 -0.015 -1.108 3.488 1.00 1.00 C ATOM 0 H THR A 12 -1.889 1.401 2.052 1.00 1.00 H new ATOM 0 HA THR A 12 0.774 1.363 3.313 1.00 1.00 H new ATOM 0 HB THR A 12 1.154 -0.595 1.755 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.002 -2.180 3.294 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.785 -0.852 4.183 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.976 -0.833 3.924 1.00 1.00 H new HETATM 161 N BB9 A 13 1.901 1.589 0.718 1.00 1.00 N HETATM 162 CA BB9 A 13 2.203 2.384 -0.319 1.00 1.00 C HETATM 163 C BB9 A 13 3.494 2.160 -1.041 1.00 1.00 C HETATM 164 CB BB9 A 13 1.213 3.375 -0.609 1.00 1.00 C HETATM 165 SG BB9 A 13 -0.051 3.204 0.495 1.00 1.00 S HETATM 0 HN1 BB9 A 13 2.546 0.851 0.999 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.266 4.115 -1.408 1.00 1.00 H new HETATM 168 N MH6 A 14 4.520 2.526 -0.051 1.00 1.00 N HETATM 169 CA MH6 A 14 5.684 1.984 -0.110 1.00 1.00 C HETATM 170 C MH6 A 14 6.641 2.418 0.932 1.00 1.00 C HETATM 171 CB MH6 A 14 6.162 0.989 -1.081 1.00 1.00 C HETATM 174 N BB9 A 15 7.858 1.991 1.010 1.00 1.00 N HETATM 175 CA BB9 A 15 8.516 2.548 2.053 1.00 1.00 C HETATM 176 C BB9 A 15 9.896 2.244 2.373 1.00 1.00 C HETATM 177 O BB9 A 15 10.510 2.727 3.324 1.00 1.00 O HETATM 178 CB BB9 A 15 7.730 3.466 2.820 1.00 1.00 C HETATM 179 SG BB9 A 15 6.191 3.552 2.142 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.334 1.322 0.405 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.071 4.017 3.696 1.00 1.00 H new HETATM 181 N DHA A 16 10.440 1.390 1.504 1.00 1.00 N HETATM 182 CA DHA A 16 11.812 0.852 1.545 1.00 1.00 C HETATM 183 CB DHA A 16 12.680 1.010 2.534 1.00 1.00 C HETATM 184 C DHA A 16 12.156 0.095 0.350 1.00 1.00 C HETATM 185 O DHA A 16 11.288 0.003 -0.517 1.00 1.00 O HETATM 0 HB2 DHA A 16 13.674 0.568 2.463 1.00 1.00 H new HETATM 0 HB1 DHA A 16 12.400 1.582 3.419 1.00 1.00 H new HETATM 0 H2 DHA A 16 9.847 1.213 0.694 1.00 1.00 H new HETATM 189 N DHA A 17 13.368 -0.458 0.246 1.00 1.00 N HETATM 190 CA DHA A 17 13.878 -1.234 -0.901 1.00 1.00 C HETATM 191 CB DHA A 17 13.228 -1.472 -2.031 1.00 1.00 C HETATM 192 C DHA A 17 15.222 -1.747 -0.687 1.00 1.00 C HETATM 193 O DHA A 17 15.764 -1.487 0.387 1.00 1.00 O HETATM 0 HB2 DHA A 17 13.700 -2.060 -2.818 1.00 1.00 H new HETATM 0 HB1 DHA A 17 12.221 -1.080 -2.174 1.00 1.00 H new HETATM 0 H2 DHA A 17 13.949 -0.331 1.075 1.00 1.00 H new HETATM 197 N NH2 A 18 15.813 -2.463 -1.637 1.00 1.00 N TER 200 NH2 A 18