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 100:sc= -0.0509 USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.404 USER MOD Set 1.3: A 10 TS9 OG3 : rot -114:sc= 1.18 USER MOD Single : A 0 QUA O15 : rot -86:sc= 1.26 USER MOD Single : A 1 ILE N :NH3+ -170:sc= -0.209 (180deg=-0.273) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.095 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.587 -1.154 -0.417 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.555 -1.173 0.042 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.740 -1.649 -0.742 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.963 -1.691 -0.151 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.511 -2.029 -2.058 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.993 -2.133 -0.928 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.583 -2.476 -2.829 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.356 -2.173 -0.244 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.859 -2.529 -2.249 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.987 -0.892 -0.334 1.00 1.00 O HETATM 11 C7 QUA A 0 -6.295 -3.247 -0.865 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.353 -2.899 -4.281 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.142 -2.333 -4.796 1.00 1.00 O HETATM 14 C5 QUA A 0 -5.045 -2.982 -2.990 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.276 -4.416 -4.376 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.147 -3.307 -2.390 1.00 1.00 C HETATM 0 HC71 QUA A 0 -7.330 -3.020 -0.607 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.451 -4.778 -3.763 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.210 -4.851 -4.020 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.112 -4.708 -5.413 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -5.183 -2.438 0.799 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.997 -3.634 -2.989 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.996 -3.047 -4.077 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.508 -1.978 -2.482 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.644 -0.901 -1.061 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.324 -1.438 -5.150 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.191 -2.533 -4.874 1.00 1.00 H new ATOM 28 N ILE A 1 -5.997 -4.622 -0.361 1.00 1.00 N ATOM 29 CA ILE A 1 -6.358 -4.815 1.074 1.00 1.00 C ATOM 30 C ILE A 1 -5.130 -5.116 1.912 1.00 1.00 C ATOM 31 O ILE A 1 -5.193 -5.129 3.142 1.00 1.00 O ATOM 32 CB ILE A 1 -7.390 -5.952 1.248 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.917 -7.225 0.535 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.748 -5.511 0.721 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.784 -8.436 0.807 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.820 -4.253 -0.879 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.803 -3.881 1.418 1.00 1.00 H new ATOM 0 HB ILE A 1 -7.487 -6.177 2.310 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.893 -7.041 -0.539 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.895 -7.445 0.844 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -9.468 -6.320 0.848 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -9.086 -4.634 1.274 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.665 -5.263 -0.337 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -7.386 -9.296 0.269 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -7.789 -8.647 1.876 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.802 -8.237 0.472 1.00 1.00 H new ATOM 47 N ALA A 2 -4.010 -5.349 1.237 1.00 1.00 N ATOM 48 CA ALA A 2 -2.780 -5.740 1.907 1.00 1.00 C ATOM 49 C ALA A 2 -1.616 -5.778 0.923 1.00 1.00 C ATOM 50 O ALA A 2 -1.630 -6.554 -0.033 1.00 1.00 O ATOM 51 CB ALA A 2 -2.969 -7.092 2.572 1.00 1.00 C ATOM 0 H ALA A 2 -3.931 -5.273 0.223 1.00 1.00 H new ATOM 0 HA ALA A 2 -2.543 -5.000 2.672 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -2.046 -7.383 3.073 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.775 -7.028 3.303 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -3.222 -7.837 1.817 1.00 1.00 H new HETATM 57 N DHA A 3 -0.609 -4.941 1.177 1.00 1.00 N HETATM 58 CA DHA A 3 0.549 -4.676 0.307 1.00 1.00 C HETATM 59 CB DHA A 3 0.741 -5.167 -0.909 1.00 1.00 C HETATM 60 C DHA A 3 1.509 -3.769 0.909 1.00 1.00 C HETATM 61 O DHA A 3 1.258 -3.347 2.036 1.00 1.00 O HETATM 0 HB2 DHA A 3 1.639 -4.903 -1.468 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.001 -5.834 -1.350 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.662 -4.512 2.101 1.00 1.00 H new ATOM 65 N ALA A 4 2.598 -3.430 0.233 1.00 1.00 N ATOM 66 CA ALA A 4 3.503 -2.390 0.701 1.00 1.00 C ATOM 67 C ALA A 4 3.915 -1.502 -0.465 1.00 1.00 C ATOM 68 O ALA A 4 4.528 -1.979 -1.419 1.00 1.00 O ATOM 69 CB ALA A 4 4.721 -3.010 1.366 1.00 1.00 C ATOM 0 H ALA A 4 2.877 -3.864 -0.647 1.00 1.00 H new ATOM 0 HA ALA A 4 2.990 -1.776 1.441 1.00 1.00 H new ATOM 0 HB1 ALA A 4 5.389 -2.220 1.711 1.00 1.00 H new ATOM 0 HB2 ALA A 4 4.404 -3.614 2.216 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.246 -3.641 0.649 1.00 1.00 H new ATOM 75 N SER A 5 3.565 -0.213 -0.384 1.00 1.00 N ATOM 76 CA SER A 5 3.687 0.700 -1.586 1.00 1.00 C ATOM 77 C SER A 5 2.672 0.361 -2.573 1.00 1.00 C ATOM 78 CB SER A 5 5.127 0.687 -2.176 1.00 1.00 C ATOM 0 H SER A 5 3.204 0.234 0.459 1.00 1.00 H new ATOM 0 HA SER A 5 3.508 1.726 -1.266 1.00 1.00 H new HETATM 82 N BB9 A 6 1.472 0.842 -2.644 1.00 1.00 N HETATM 83 CA BB9 A 6 0.765 0.320 -3.666 1.00 1.00 C HETATM 84 C BB9 A 6 -0.604 0.699 -3.952 1.00 1.00 C HETATM 85 O BB9 A 6 -1.264 0.274 -4.901 1.00 1.00 O HETATM 86 CB BB9 A 6 1.480 -0.642 -4.442 1.00 1.00 C HETATM 87 SG BB9 A 6 3.025 -0.805 -3.793 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.045 1.537 -2.031 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.092 -1.179 -5.307 1.00 1.00 H new ATOM 89 N THR A 7 -1.094 1.552 -3.054 1.00 1.00 N ATOM 90 CA THR A 7 -2.464 2.048 -3.130 1.00 1.00 C ATOM 91 C THR A 7 -2.515 3.555 -2.898 1.00 1.00 C ATOM 92 O THR A 7 -1.530 4.162 -2.476 1.00 1.00 O ATOM 93 CB THR A 7 -3.377 1.346 -2.103 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.717 1.835 -2.223 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.880 1.566 -0.679 1.00 1.00 C ATOM 0 H THR A 7 -0.560 1.914 -2.264 1.00 1.00 H new ATOM 0 HA THR A 7 -2.826 1.825 -4.134 1.00 1.00 H new ATOM 0 HB THR A 7 -3.356 0.277 -2.313 1.00 1.00 H new ATOM 0 HG1 THR A 7 -5.290 1.383 -1.569 1.00 1.00 H new ATOM 0 HG21 THR A 7 -3.544 1.059 0.021 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.872 1.163 -0.579 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.867 2.633 -0.459 1.00 1.00 H new HETATM 103 N DBU A 8 -3.669 4.152 -3.176 1.00 1.00 N HETATM 104 CA DBU A 8 -3.943 5.585 -3.019 1.00 1.00 C HETATM 105 CB DBU A 8 -3.404 6.541 -3.771 1.00 1.00 C HETATM 106 CG DBU A 8 -2.413 6.255 -4.911 1.00 1.00 C HETATM 107 C DBU A 8 -4.895 5.929 -1.935 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.533 5.752 -4.510 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -2.889 5.616 -5.655 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.114 7.194 -5.377 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.678 7.576 -3.569 1.00 1.00 H new HETATM 113 N DCY A 9 -5.405 5.036 -1.129 1.00 1.00 N HETATM 114 CA DCY A 9 -6.326 5.640 -0.155 1.00 1.00 C HETATM 115 C DCY A 9 -6.283 4.989 1.214 1.00 1.00 C HETATM 116 O DCY A 9 -6.398 5.709 2.207 1.00 1.00 O HETATM 117 CB DCY A 9 -5.988 7.125 -0.047 1.00 1.00 C HETATM 118 SG DCY A 9 -5.402 7.567 -1.686 1.00 1.00 S HETATM 0 HB3 DCY A 9 -6.862 7.712 0.235 1.00 1.00 H new HETATM 0 HB2 DCY A 9 -5.225 7.305 0.710 1.00 1.00 H new HETATM 0 HA DCY A 9 -7.343 5.486 -0.516 1.00 1.00 H new HETATM 0 H DCY A 9 -4.814 4.252 -0.854 1.00 1.00 H new HETATM 122 N TS9 A 10 -6.125 3.668 1.288 1.00 1.00 N HETATM 123 CA TS9 A 10 -6.236 2.961 2.561 1.00 1.00 C HETATM 124 C TS9 A 10 -4.928 3.070 3.349 1.00 1.00 C HETATM 125 CB TS9 A 10 -6.653 1.466 2.340 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.623 0.796 1.635 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.897 0.782 3.650 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -7.958 1.471 1.465 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -8.891 2.325 2.142 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -8.606 0.111 1.239 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.987 0.807 4.249 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.697 1.294 4.184 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.185 -0.254 3.471 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.901 -0.548 0.732 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.884 -0.324 2.199 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -9.498 0.231 0.623 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.953 0.526 0.753 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -7.680 1.812 0.468 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -9.727 2.364 1.633 1.00 1.00 H new HETATM 0 HA TS9 A 10 -7.022 3.432 3.150 1.00 1.00 H new HETATM 142 N BB9 A 11 -3.786 2.559 3.000 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.822 2.829 3.914 1.00 1.00 C HETATM 144 C BB9 A 11 -1.443 2.392 3.799 1.00 1.00 C HETATM 145 O BB9 A 11 -0.571 2.652 4.630 1.00 1.00 O HETATM 146 CB BB9 A 11 -3.268 3.597 5.031 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.905 3.927 4.839 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -3.561 2.016 2.166 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.650 3.917 5.870 1.00 1.00 H new ATOM 149 N THR A 12 -1.194 1.668 2.710 1.00 1.00 N ATOM 150 CA THR A 12 0.154 1.173 2.431 1.00 1.00 C ATOM 151 C THR A 12 0.770 1.905 1.253 1.00 1.00 C ATOM 152 CB THR A 12 0.184 -0.348 2.187 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.901 -0.761 1.263 1.00 1.00 O ATOM 154 CG2 THR A 12 -0.020 -1.109 3.479 1.00 1.00 C ATOM 0 H THR A 12 -1.896 1.413 2.015 1.00 1.00 H new ATOM 0 HA THR A 12 0.749 1.372 3.323 1.00 1.00 H new ATOM 0 HB THR A 12 1.160 -0.575 1.758 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.006 -2.180 3.278 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.773 -0.852 4.182 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.986 -0.843 3.909 1.00 1.00 H new HETATM 161 N BB9 A 13 1.897 1.591 0.719 1.00 1.00 N HETATM 162 CA BB9 A 13 2.212 2.397 -0.307 1.00 1.00 C HETATM 163 C BB9 A 13 3.497 2.163 -1.041 1.00 1.00 C HETATM 164 CB BB9 A 13 1.238 3.411 -0.578 1.00 1.00 C HETATM 165 SG BB9 A 13 -0.024 3.246 0.527 1.00 1.00 S HETATM 0 HN1 BB9 A 13 2.528 0.836 0.986 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.302 4.162 -1.365 1.00 1.00 H new HETATM 168 N MH6 A 14 4.538 2.537 -0.069 1.00 1.00 N HETATM 169 CA MH6 A 14 5.696 1.977 -0.126 1.00 1.00 C HETATM 170 C MH6 A 14 6.671 2.425 0.891 1.00 1.00 C HETATM 171 CB MH6 A 14 6.152 0.954 -1.079 1.00 1.00 C HETATM 174 N BB9 A 15 7.875 1.968 0.977 1.00 1.00 N HETATM 175 CA BB9 A 15 8.557 2.546 1.991 1.00 1.00 C HETATM 176 C BB9 A 15 9.931 2.219 2.314 1.00 1.00 C HETATM 177 O BB9 A 15 10.570 2.736 3.229 1.00 1.00 O HETATM 178 CB BB9 A 15 7.805 3.516 2.727 1.00 1.00 C HETATM 179 SG BB9 A 15 6.261 3.618 2.057 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.327 1.263 0.395 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.169 4.092 3.578 1.00 1.00 H new HETATM 181 N DHA A 16 10.431 1.276 1.511 1.00 1.00 N HETATM 182 CA DHA A 16 11.810 0.752 1.529 1.00 1.00 C HETATM 183 CB DHA A 16 12.812 1.225 2.258 1.00 1.00 C HETATM 184 C DHA A 16 11.996 -0.385 0.642 1.00 1.00 C HETATM 185 O DHA A 16 11.013 -0.762 0.006 1.00 1.00 O HETATM 0 HB2 DHA A 16 13.797 0.762 2.196 1.00 1.00 H new HETATM 0 HB1 DHA A 16 12.651 2.077 2.919 1.00 1.00 H new HETATM 0 H2 DHA A 16 9.728 0.841 0.913 1.00 1.00 H new HETATM 189 N DHA A 17 13.200 -0.959 0.550 1.00 1.00 N HETATM 190 CA DHA A 17 13.553 -2.125 -0.281 1.00 1.00 C HETATM 191 CB DHA A 17 12.712 -2.843 -1.011 1.00 1.00 C HETATM 192 C DHA A 17 14.971 -2.444 -0.239 1.00 1.00 C HETATM 193 O DHA A 17 15.693 -1.733 0.461 1.00 1.00 O HETATM 0 HB2 DHA A 17 13.080 -3.689 -1.591 1.00 1.00 H new HETATM 0 HB1 DHA A 17 11.653 -2.587 -1.031 1.00 1.00 H new HETATM 0 H2 DHA A 17 13.924 -0.471 1.078 1.00 1.00 H new HETATM 197 N NH2 A 18 15.436 -3.472 -0.940 1.00 1.00 N TER 200 NH2 A 18