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= 0.365 USER MOD Set 1.2: A 7 THR OG1 : rot -154:sc= -0.344 USER MOD Set 1.3: A 10 TS9 OG3 : rot 176:sc= 0.377 USER MOD Single : A 0 QUA O15 : rot -69:sc= 0.662 USER MOD Single : A 1 ILE N :NH3+ -166:sc= -3.91! (180deg=-4.13!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0349 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.907 -1.332 -0.495 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.198 -1.348 0.047 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.457 -1.731 -0.667 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.634 -1.760 0.021 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.350 -2.043 -2.018 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.737 -2.114 -0.694 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.501 -2.404 -2.722 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.049 -2.162 0.081 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.724 -2.440 -2.043 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.719 -0.895 0.028 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.979 -3.263 -0.501 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.412 -2.762 -4.202 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.219 -2.230 -4.793 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.993 -2.797 -2.705 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.422 -4.279 -4.361 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.027 -3.166 -2.025 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.983 -3.154 -0.091 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.569 -4.706 -3.833 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.345 -4.682 -3.945 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.358 -4.534 -5.419 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.817 -2.395 1.120 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.951 -3.413 -2.548 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.059 -2.748 -3.792 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.383 -2.006 -2.520 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.559 -0.948 0.530 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.282 -1.253 -4.834 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.272 -2.326 -4.711 1.00 1.00 H new ATOM 28 N ILE A 1 -5.459 -4.630 -0.216 1.00 1.00 N ATOM 29 CA ILE A 1 -5.700 -5.100 1.172 1.00 1.00 C ATOM 30 C ILE A 1 -4.404 -5.108 1.978 1.00 1.00 C ATOM 31 O ILE A 1 -4.390 -4.749 3.156 1.00 1.00 O ATOM 32 CB ILE A 1 -6.324 -6.519 1.186 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.422 -7.557 0.478 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.710 -6.493 0.556 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.136 -7.276 -0.991 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.368 -4.407 -0.670 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.402 -4.403 1.630 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.413 -6.828 2.227 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.473 -7.613 1.012 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.892 -8.537 0.559 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.136 -7.496 0.573 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.353 -5.816 1.119 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.635 -6.148 -0.475 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.496 -8.061 -1.394 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.074 -7.252 -1.546 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.633 -6.314 -1.086 1.00 1.00 H new ATOM 47 N ALA A 2 -3.320 -5.519 1.326 1.00 1.00 N ATOM 48 CA ALA A 2 -2.006 -5.567 1.958 1.00 1.00 C ATOM 49 C ALA A 2 -0.918 -5.793 0.914 1.00 1.00 C ATOM 50 O ALA A 2 -0.915 -6.812 0.224 1.00 1.00 O ATOM 51 CB ALA A 2 -1.959 -6.665 3.013 1.00 1.00 C ATOM 0 H ALA A 2 -3.327 -5.826 0.353 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.827 -4.609 2.446 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.971 -6.685 3.473 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.711 -6.468 3.777 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.161 -7.628 2.545 1.00 1.00 H new HETATM 57 N DHA A 3 0.008 -4.839 0.814 1.00 1.00 N HETATM 58 CA DHA A 3 1.132 -4.818 -0.124 1.00 1.00 C HETATM 59 CB DHA A 3 1.246 -5.542 -1.225 1.00 1.00 C HETATM 60 C DHA A 3 2.164 -3.899 0.294 1.00 1.00 C HETATM 61 O DHA A 3 1.977 -3.292 1.345 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.132 -5.444 -1.852 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.454 -6.236 -1.505 1.00 1.00 H new HETATM 0 H2 DHA A 3 0.020 -4.237 1.638 1.00 1.00 H new ATOM 65 N ALA A 4 3.238 -3.727 -0.457 1.00 1.00 N ATOM 66 CA ALA A 4 4.282 -2.794 -0.073 1.00 1.00 C ATOM 67 C ALA A 4 4.495 -1.746 -1.155 1.00 1.00 C ATOM 68 O ALA A 4 4.886 -2.072 -2.276 1.00 1.00 O ATOM 69 CB ALA A 4 5.560 -3.554 0.216 1.00 1.00 C ATOM 0 H ALA A 4 3.409 -4.220 -1.334 1.00 1.00 H new ATOM 0 HA ALA A 4 3.977 -2.269 0.832 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.343 -2.853 0.504 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.388 -4.260 1.029 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.870 -4.097 -0.677 1.00 1.00 H new ATOM 75 N SER A 5 4.223 -0.486 -0.809 1.00 1.00 N ATOM 76 CA SER A 5 4.286 0.627 -1.819 1.00 1.00 C ATOM 77 C SER A 5 3.238 0.484 -2.823 1.00 1.00 C ATOM 78 CB SER A 5 5.709 0.728 -2.442 1.00 1.00 C ATOM 0 H SER A 5 3.961 -0.193 0.132 1.00 1.00 H new ATOM 0 HA SER A 5 4.098 1.572 -1.309 1.00 1.00 H new HETATM 82 N BB9 A 6 1.991 0.813 -2.698 1.00 1.00 N HETATM 83 CA BB9 A 6 1.275 0.551 -3.812 1.00 1.00 C HETATM 84 C BB9 A 6 -0.142 0.834 -3.929 1.00 1.00 C HETATM 85 O BB9 A 6 -0.810 0.629 -4.942 1.00 1.00 O HETATM 86 CB BB9 A 6 2.031 -0.025 -4.874 1.00 1.00 C HETATM 87 SG BB9 A 6 3.626 -0.192 -4.361 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.536 1.230 -1.886 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.643 -0.309 -5.852 1.00 1.00 H new ATOM 89 N THR A 7 -0.665 1.328 -2.808 1.00 1.00 N ATOM 90 CA THR A 7 -1.992 1.931 -2.787 1.00 1.00 C ATOM 91 C THR A 7 -1.883 3.437 -2.607 1.00 1.00 C ATOM 92 O THR A 7 -0.831 3.952 -2.230 1.00 1.00 O ATOM 93 CB THR A 7 -2.889 1.343 -1.677 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.172 1.977 -1.696 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.257 1.515 -0.304 1.00 1.00 C ATOM 0 H THR A 7 -0.190 1.322 -1.906 1.00 1.00 H new ATOM 0 HA THR A 7 -2.459 1.703 -3.745 1.00 1.00 H new ATOM 0 HB THR A 7 -3.003 0.276 -1.871 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.570 1.936 -0.802 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.914 1.090 0.455 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.295 1.002 -0.279 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.108 2.576 -0.102 1.00 1.00 H new HETATM 103 N DBU A 8 -2.972 4.138 -2.875 1.00 1.00 N HETATM 104 CA DBU A 8 -3.039 5.597 -2.920 1.00 1.00 C HETATM 105 CB DBU A 8 -2.784 6.305 -4.008 1.00 1.00 C HETATM 106 CG DBU A 8 -2.388 5.645 -5.335 1.00 1.00 C HETATM 107 C DBU A 8 -3.409 6.255 -1.648 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.470 5.073 -5.197 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.186 4.978 -5.662 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.227 6.414 -6.090 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.858 7.391 -3.960 1.00 1.00 H new ATOM 113 N CYS A 9 -3.421 5.617 -0.514 1.00 1.00 N ATOM 114 CA CYS A 9 -3.826 6.484 0.595 1.00 1.00 C ATOM 115 C CYS A 9 -4.626 5.747 1.644 1.00 1.00 C ATOM 116 O CYS A 9 -5.402 6.387 2.354 1.00 1.00 O ATOM 117 CB CYS A 9 -4.632 7.638 0.009 1.00 1.00 C ATOM 118 SG CYS A 9 -3.871 7.923 -1.597 1.00 1.00 S ATOM 0 H CYS A 9 -3.194 4.641 -0.323 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.935 6.852 1.105 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.687 7.380 -0.088 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.578 8.525 0.640 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.445 4.432 1.741 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.102 3.633 2.768 1.00 1.00 C HETATM 124 C TS9 A 10 -4.040 3.015 3.681 1.00 1.00 C HETATM 125 CB TS9 A 10 -6.005 2.526 2.120 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.180 1.576 1.472 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.832 1.844 3.164 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.919 3.223 1.053 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.732 4.160 1.772 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.818 2.290 0.253 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.177 1.379 3.901 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.471 2.576 3.658 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.452 1.080 2.695 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.205 1.571 -0.290 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.486 1.759 0.931 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.408 2.872 -0.456 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.733 0.847 1.121 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.267 3.681 0.309 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.324 4.627 1.146 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.752 4.274 3.363 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.916 2.512 3.282 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.181 2.042 4.316 1.00 1.00 C HETATM 144 C BB9 A 11 -0.876 1.426 4.160 1.00 1.00 C HETATM 145 O BB9 A 11 -0.188 1.012 5.094 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.798 2.204 5.596 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.291 2.954 5.382 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.558 2.443 2.329 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.373 1.894 6.551 1.00 1.00 H new ATOM 149 N THR A 12 -0.486 1.335 2.888 1.00 1.00 N ATOM 150 CA THR A 12 0.814 0.769 2.524 1.00 1.00 C ATOM 151 C THR A 12 1.420 1.524 1.342 1.00 1.00 C ATOM 152 CB THR A 12 0.712 -0.740 2.209 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.441 -1.008 1.313 1.00 1.00 O ATOM 154 CG2 THR A 12 0.468 -1.555 3.467 1.00 1.00 C ATOM 0 H THR A 12 -1.049 1.644 2.095 1.00 1.00 H new ATOM 0 HA THR A 12 1.473 0.882 3.385 1.00 1.00 H new ATOM 0 HB THR A 12 1.657 -1.021 1.744 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.402 -2.612 3.209 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.292 -1.403 4.164 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.465 -1.236 3.932 1.00 1.00 H new HETATM 161 N BB9 A 13 2.566 1.261 0.800 1.00 1.00 N HETATM 162 CA BB9 A 13 2.841 2.096 -0.228 1.00 1.00 C HETATM 163 C BB9 A 13 4.134 1.948 -0.982 1.00 1.00 C HETATM 164 CB BB9 A 13 1.820 3.066 -0.481 1.00 1.00 C HETATM 165 SG BB9 A 13 0.573 2.838 0.626 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.234 0.535 1.060 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.846 3.827 -1.261 1.00 1.00 H new HETATM 168 N MH6 A 14 5.169 2.050 0.057 1.00 1.00 N HETATM 169 CA MH6 A 14 6.324 1.520 -0.151 1.00 1.00 C HETATM 170 C MH6 A 14 7.303 1.666 0.946 1.00 1.00 C HETATM 171 CB MH6 A 14 6.772 0.782 -1.346 1.00 1.00 C HETATM 174 N BB9 A 15 8.506 1.198 0.897 1.00 1.00 N HETATM 175 CA BB9 A 15 9.192 1.466 2.030 1.00 1.00 C HETATM 176 C BB9 A 15 10.566 1.056 2.240 1.00 1.00 C HETATM 177 O BB9 A 15 11.207 1.278 3.266 1.00 1.00 O HETATM 178 CB BB9 A 15 8.447 2.195 3.011 1.00 1.00 C HETATM 179 SG BB9 A 15 6.902 2.486 2.403 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.955 0.684 0.139 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.817 2.509 3.987 1.00 1.00 H new HETATM 181 N DHA A 16 11.068 0.412 1.184 1.00 1.00 N HETATM 182 CA DHA A 16 12.428 -0.148 1.064 1.00 1.00 C HETATM 183 CB DHA A 16 13.356 -0.152 2.011 1.00 1.00 C HETATM 184 C DHA A 16 12.689 -0.724 -0.246 1.00 1.00 C HETATM 185 O DHA A 16 11.781 -0.683 -1.075 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.333 -0.595 1.815 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.142 0.287 2.985 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.426 0.365 0.393 1.00 1.00 H new HETATM 189 N NH2 A 17 13.876 -1.266 -0.501 1.00 1.00 N TER 192 NH2 A 17