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 -174:sc= 0.653 USER MOD Set 1.2: A 7 THR OG1 : rot -156:sc= -0.437 USER MOD Set 1.3: A 10 TS9 OG3 : rot 176:sc= 0.571 USER MOD Single : A 0 QUA O15 : rot -72:sc= 0.888 USER MOD Single : A 1 ILE N :NH3+ -168:sc= -3.95! (180deg=-4.09!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0676 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.935 -1.287 -0.476 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.169 -1.318 0.068 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.426 -1.704 -0.649 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.602 -1.746 0.037 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.316 -2.004 -2.002 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.702 -2.102 -0.681 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.463 -2.365 -2.711 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.016 -2.164 0.094 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.686 -2.415 -2.033 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.688 -0.899 0.059 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.943 -3.258 -0.501 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.371 -2.711 -4.195 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.183 -2.164 -4.781 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.952 -2.774 -2.700 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.368 -4.225 -4.366 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.986 -3.152 -2.024 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.949 -3.151 -0.095 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.512 -4.649 -3.841 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.288 -4.640 -3.953 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.302 -4.471 -5.426 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.783 -2.412 1.130 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.907 -3.400 -2.551 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.016 -2.719 -3.787 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.348 -1.958 -2.502 1.00 1.00 H new HETATM 0 H16 QUA A 0 -6.478 -0.932 0.638 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.274 -1.191 -4.858 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.235 -2.279 -4.700 1.00 1.00 H new ATOM 28 N ILE A 1 -5.427 -4.628 -0.224 1.00 1.00 N ATOM 29 CA ILE A 1 -5.706 -5.121 1.150 1.00 1.00 C ATOM 30 C ILE A 1 -4.430 -5.150 1.984 1.00 1.00 C ATOM 31 O ILE A 1 -4.440 -4.822 3.171 1.00 1.00 O ATOM 32 CB ILE A 1 -6.332 -6.539 1.124 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.439 -7.553 0.369 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.728 -6.489 0.518 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.197 -7.241 -1.101 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.324 -4.423 -0.708 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.418 -4.431 1.602 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.408 -6.886 2.155 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.475 -7.609 0.875 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.896 -8.540 0.443 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.156 -7.492 0.506 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.360 -5.832 1.115 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.669 -6.108 -0.501 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.561 -8.011 -1.536 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.150 -7.216 -1.629 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.707 -6.272 -1.191 1.00 1.00 H new ATOM 47 N ALA A 2 -3.331 -5.543 1.345 1.00 1.00 N ATOM 48 CA ALA A 2 -2.031 -5.607 1.999 1.00 1.00 C ATOM 49 C ALA A 2 -0.928 -5.834 0.973 1.00 1.00 C ATOM 50 O ALA A 2 -0.882 -6.880 0.326 1.00 1.00 O ATOM 51 CB ALA A 2 -2.010 -6.713 3.046 1.00 1.00 C ATOM 0 H ALA A 2 -3.318 -5.824 0.365 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.854 -4.654 2.498 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.030 -6.744 3.523 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.774 -6.516 3.798 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.211 -7.671 2.567 1.00 1.00 H new HETATM 57 N DHA A 3 -0.041 -4.851 0.837 1.00 1.00 N HETATM 58 CA DHA A 3 1.087 -4.827 -0.095 1.00 1.00 C HETATM 59 CB DHA A 3 1.212 -5.560 -1.190 1.00 1.00 C HETATM 60 C DHA A 3 2.111 -3.897 0.319 1.00 1.00 C HETATM 61 O DHA A 3 1.913 -3.281 1.363 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.100 -5.460 -1.814 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.427 -6.264 -1.467 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.039 -4.243 1.656 1.00 1.00 H new ATOM 65 N ALA A 4 3.189 -3.727 -0.423 1.00 1.00 N ATOM 66 CA ALA A 4 4.228 -2.788 -0.038 1.00 1.00 C ATOM 67 C ALA A 4 4.458 -1.757 -1.134 1.00 1.00 C ATOM 68 O ALA A 4 4.843 -2.104 -2.250 1.00 1.00 O ATOM 69 CB ALA A 4 5.501 -3.542 0.283 1.00 1.00 C ATOM 0 H ALA A 4 3.369 -4.225 -1.295 1.00 1.00 H new ATOM 0 HA ALA A 4 3.909 -2.249 0.854 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.279 -2.836 0.572 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.317 -4.234 1.104 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.825 -4.100 -0.596 1.00 1.00 H new ATOM 75 N SER A 5 4.207 -0.488 -0.805 1.00 1.00 N ATOM 76 CA SER A 5 4.281 0.609 -1.830 1.00 1.00 C ATOM 77 C SER A 5 3.231 0.460 -2.832 1.00 1.00 C ATOM 78 CB SER A 5 5.704 0.686 -2.455 1.00 1.00 C ATOM 0 H SER A 5 3.955 -0.178 0.133 1.00 1.00 H new ATOM 0 HA SER A 5 4.103 1.563 -1.334 1.00 1.00 H new HETATM 82 N BB9 A 6 1.986 0.794 -2.709 1.00 1.00 N HETATM 83 CA BB9 A 6 1.267 0.525 -3.819 1.00 1.00 C HETATM 84 C BB9 A 6 -0.149 0.810 -3.937 1.00 1.00 C HETATM 85 O BB9 A 6 -0.820 0.594 -4.946 1.00 1.00 O HETATM 86 CB BB9 A 6 2.020 -0.062 -4.878 1.00 1.00 C HETATM 87 SG BB9 A 6 3.615 -0.229 -4.367 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.534 1.219 -1.899 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.629 -0.353 -5.853 1.00 1.00 H new ATOM 89 N THR A 7 -0.668 1.324 -2.823 1.00 1.00 N ATOM 90 CA THR A 7 -1.993 1.930 -2.808 1.00 1.00 C ATOM 91 C THR A 7 -1.880 3.439 -2.642 1.00 1.00 C ATOM 92 O THR A 7 -0.812 3.960 -2.325 1.00 1.00 O ATOM 93 CB THR A 7 -2.890 1.355 -1.691 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.179 1.978 -1.728 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.268 1.557 -0.317 1.00 1.00 C ATOM 0 H THR A 7 -0.190 1.332 -1.922 1.00 1.00 H new ATOM 0 HA THR A 7 -2.461 1.694 -3.764 1.00 1.00 H new ATOM 0 HB THR A 7 -2.992 0.284 -1.866 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.599 1.914 -0.845 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.926 1.140 0.445 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.302 1.053 -0.277 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.129 2.622 -0.133 1.00 1.00 H new HETATM 103 N DBU A 8 -2.985 4.133 -2.855 1.00 1.00 N HETATM 104 CA DBU A 8 -3.065 5.591 -2.887 1.00 1.00 C HETATM 105 CB DBU A 8 -2.847 6.310 -3.974 1.00 1.00 C HETATM 106 CG DBU A 8 -2.484 5.662 -5.318 1.00 1.00 C HETATM 107 C DBU A 8 -3.405 6.235 -1.600 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.559 5.096 -5.211 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.286 4.991 -5.627 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.350 6.438 -6.072 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.927 7.395 -3.915 1.00 1.00 H new ATOM 113 N CYS A 9 -3.394 5.584 -0.472 1.00 1.00 N ATOM 114 CA CYS A 9 -3.773 6.440 0.653 1.00 1.00 C ATOM 115 C CYS A 9 -4.548 5.695 1.717 1.00 1.00 C ATOM 116 O CYS A 9 -5.156 6.346 2.568 1.00 1.00 O ATOM 117 CB CYS A 9 -4.596 7.597 0.096 1.00 1.00 C ATOM 118 SG CYS A 9 -3.866 7.902 -1.520 1.00 1.00 S ATOM 0 H CYS A 9 -3.165 4.606 -0.297 1.00 1.00 H new ATOM 0 HA CYS A 9 -2.870 6.803 1.143 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.651 7.335 0.016 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.534 8.477 0.736 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.528 4.365 1.678 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.149 3.553 2.719 1.00 1.00 C HETATM 124 C TS9 A 10 -4.061 2.999 3.641 1.00 1.00 C HETATM 125 CB TS9 A 10 -6.005 2.398 2.091 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.146 1.512 1.397 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.748 1.649 3.153 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -7.003 3.048 1.072 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.878 3.882 1.845 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.835 2.066 0.258 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.038 1.216 3.858 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.413 2.331 3.682 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.335 0.853 2.694 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.174 1.424 -0.324 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.436 1.453 0.930 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.492 2.617 -0.415 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.663 0.750 1.061 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.415 3.590 0.331 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.525 4.316 1.251 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.827 4.174 3.305 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.930 2.503 3.249 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.172 2.093 4.294 1.00 1.00 C HETATM 144 C BB9 A 11 -0.856 1.498 4.148 1.00 1.00 C HETATM 145 O BB9 A 11 -0.152 1.134 5.090 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.779 2.296 5.573 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.290 3.004 5.346 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.582 2.400 2.296 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.337 2.036 6.535 1.00 1.00 H new ATOM 149 N THR A 12 -0.474 1.371 2.876 1.00 1.00 N ATOM 150 CA THR A 12 0.832 0.808 2.522 1.00 1.00 C ATOM 151 C THR A 12 1.433 1.552 1.329 1.00 1.00 C ATOM 152 CB THR A 12 0.739 -0.704 2.229 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.412 -0.992 1.337 1.00 1.00 O ATOM 154 CG2 THR A 12 0.502 -1.501 3.499 1.00 1.00 C ATOM 0 H THR A 12 -1.045 1.648 2.078 1.00 1.00 H new ATOM 0 HA THR A 12 1.490 0.937 3.381 1.00 1.00 H new ATOM 0 HB THR A 12 1.685 -0.987 1.767 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.442 -2.562 3.257 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.326 -1.334 4.193 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.432 -1.181 3.961 1.00 1.00 H new HETATM 161 N BB9 A 13 2.576 1.279 0.784 1.00 1.00 N HETATM 162 CA BB9 A 13 2.847 2.103 -0.254 1.00 1.00 C HETATM 163 C BB9 A 13 4.136 1.944 -1.016 1.00 1.00 C HETATM 164 CB BB9 A 13 1.829 3.075 -0.510 1.00 1.00 C HETATM 165 SG BB9 A 13 0.587 2.862 0.606 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.243 0.554 1.047 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.854 3.829 -1.297 1.00 1.00 H new HETATM 168 N MH6 A 14 5.179 2.068 0.014 1.00 1.00 N HETATM 169 CA MH6 A 14 6.329 1.526 -0.187 1.00 1.00 C HETATM 170 C MH6 A 14 7.317 1.699 0.898 1.00 1.00 C HETATM 171 CB MH6 A 14 6.767 0.753 -1.361 1.00 1.00 C HETATM 174 N BB9 A 15 8.517 1.226 0.849 1.00 1.00 N HETATM 175 CA BB9 A 15 9.216 1.522 1.966 1.00 1.00 C HETATM 176 C BB9 A 15 10.591 1.112 2.171 1.00 1.00 C HETATM 177 O BB9 A 15 11.250 1.368 3.178 1.00 1.00 O HETATM 178 CB BB9 A 15 8.483 2.278 2.936 1.00 1.00 C HETATM 179 SG BB9 A 15 6.932 2.558 2.336 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.955 0.690 0.100 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.863 2.616 3.900 1.00 1.00 H new HETATM 181 N DHA A 16 11.068 0.414 1.138 1.00 1.00 N HETATM 182 CA DHA A 16 12.429 -0.136 1.005 1.00 1.00 C HETATM 183 CB DHA A 16 13.419 0.012 1.874 1.00 1.00 C HETATM 184 C DHA A 16 12.613 -0.895 -0.223 1.00 1.00 C HETATM 185 O DHA A 16 11.649 -0.987 -0.982 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.391 -0.440 1.675 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.261 0.585 2.787 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.375 0.242 0.409 1.00 1.00 H new HETATM 189 N NH2 A 17 13.791 -1.452 -0.483 1.00 1.00 N TER 192 NH2 A 17