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 10:sc= 1.03 USER MOD Set 1.2: A 7 THR OG1 : rot -157:sc= -0.198 USER MOD Set 1.3: A 10 TS9 OG3 : rot 176:sc= 0.985 USER MOD Single : A 0 QUA O15 : rot -72:sc= 0.784 USER MOD Single : A 1 ILE N :NH3+ -167:sc= -3.98! (180deg=-4.17!) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0377 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 0.883 -1.329 -0.512 1.00 1.00 O HETATM 2 C11 QUA A 0 -0.213 -1.352 0.049 1.00 1.00 C HETATM 3 C2 QUA A 0 -1.484 -1.726 -0.652 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.654 -1.751 0.048 1.00 1.00 N HETATM 5 C3 QUA A 0 -1.393 -2.036 -2.005 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.767 -2.097 -0.658 1.00 1.00 C HETATM 7 C4 QUA A 0 -2.553 -2.388 -2.698 1.00 1.00 C HETATM 8 C8 QUA A 0 -5.072 -2.140 0.131 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.769 -2.419 -2.007 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.734 -0.870 0.088 1.00 1.00 O HETATM 11 C7 QUA A 0 -6.014 -3.233 -0.446 1.00 1.00 C HETATM 12 C13 QUA A 0 -2.484 -2.743 -4.181 1.00 1.00 C HETATM 13 O15 QUA A 0 -1.289 -2.226 -4.780 1.00 1.00 O HETATM 14 C5 QUA A 0 -5.046 -2.768 -2.658 1.00 1.00 C HETATM 15 C14 QUA A 0 -2.517 -4.259 -4.346 1.00 1.00 C HETATM 16 C6 QUA A 0 -6.075 -3.132 -1.968 1.00 1.00 C HETATM 0 HC71 QUA A 0 -7.014 -3.119 -0.027 1.00 1.00 H new HETATM 0 H143 QUA A 0 -1.665 -4.700 -3.828 1.00 1.00 H new HETATM 0 H142 QUA A 0 -3.442 -4.651 -3.923 1.00 1.00 H new HETATM 0 H141 QUA A 0 -2.468 -4.511 -5.405 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.832 -2.378 1.167 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -7.006 -3.372 -2.482 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -5.123 -2.718 -3.744 1.00 1.00 H new HETATM 0 HC3 QUA A 0 -0.431 -2.005 -2.516 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.290 -0.292 -0.567 1.00 1.00 H new HETATM 0 H15 QUA A 0 -1.362 -1.253 -4.869 1.00 1.00 H new HETATM 0 H13 QUA A 0 -3.343 -2.294 -4.680 1.00 1.00 H new ATOM 28 N ILE A 1 -5.500 -4.604 -0.168 1.00 1.00 N ATOM 29 CA ILE A 1 -5.721 -5.068 1.226 1.00 1.00 C ATOM 30 C ILE A 1 -4.410 -5.087 2.005 1.00 1.00 C ATOM 31 O ILE A 1 -4.372 -4.752 3.190 1.00 1.00 O ATOM 32 CB ILE A 1 -6.355 -6.481 1.255 1.00 1.00 C ATOM 33 CG1 ILE A 1 -5.482 -7.525 0.520 1.00 1.00 C ATOM 34 CG2 ILE A 1 -7.759 -6.442 0.669 1.00 1.00 C ATOM 35 CD1 ILE A 1 -5.247 -7.250 -0.959 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.416 -4.388 -0.611 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.409 -4.365 1.695 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.416 -6.793 2.298 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -4.515 -7.583 1.020 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.952 -8.503 0.621 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.192 -7.442 0.696 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.379 -5.762 1.254 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -7.713 -6.094 -0.363 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -4.624 -8.039 -1.381 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.204 -7.224 -1.481 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -4.744 -6.290 -1.075 1.00 1.00 H new ATOM 47 N ALA A 2 -3.337 -5.481 1.324 1.00 1.00 N ATOM 48 CA ALA A 2 -2.012 -5.533 1.929 1.00 1.00 C ATOM 49 C ALA A 2 -0.941 -5.743 0.864 1.00 1.00 C ATOM 50 O ALA A 2 -0.969 -6.732 0.135 1.00 1.00 O ATOM 51 CB ALA A 2 -1.941 -6.644 2.969 1.00 1.00 C ATOM 0 H ALA A 2 -3.362 -5.770 0.346 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.828 -4.579 2.423 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -0.944 -6.667 3.409 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -2.679 -6.459 3.750 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.149 -7.602 2.493 1.00 1.00 H new HETATM 57 N DHA A 3 0.003 -4.804 0.792 1.00 1.00 N HETATM 58 CA DHA A 3 1.129 -4.778 -0.144 1.00 1.00 C HETATM 59 CB DHA A 3 1.239 -5.485 -1.258 1.00 1.00 C HETATM 60 C DHA A 3 2.171 -3.878 0.290 1.00 1.00 C HETATM 61 O DHA A 3 1.988 -3.287 1.350 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.127 -5.385 -1.882 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.441 -6.167 -1.552 1.00 1.00 H new HETATM 0 H2 DHA A 3 0.019 -4.216 1.625 1.00 1.00 H new ATOM 65 N ALA A 4 3.248 -3.704 -0.456 1.00 1.00 N ATOM 66 CA ALA A 4 4.297 -2.781 -0.060 1.00 1.00 C ATOM 67 C ALA A 4 4.526 -1.735 -1.139 1.00 1.00 C ATOM 68 O ALA A 4 4.926 -2.064 -2.256 1.00 1.00 O ATOM 69 CB ALA A 4 5.567 -3.553 0.235 1.00 1.00 C ATOM 0 H ALA A 4 3.419 -4.188 -1.337 1.00 1.00 H new ATOM 0 HA ALA A 4 3.991 -2.256 0.845 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.354 -2.859 0.532 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.383 -4.261 1.043 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.879 -4.095 -0.658 1.00 1.00 H new ATOM 75 N SER A 5 4.263 -0.470 -0.797 1.00 1.00 N ATOM 76 CA SER A 5 4.310 0.633 -1.817 1.00 1.00 C ATOM 77 C SER A 5 3.261 0.464 -2.817 1.00 1.00 C ATOM 78 CB SER A 5 5.729 0.745 -2.447 1.00 1.00 C ATOM 0 H SER A 5 4.020 -0.169 0.147 1.00 1.00 H new ATOM 0 HA SER A 5 4.113 1.581 -1.316 1.00 1.00 H new HETATM 82 N BB9 A 6 2.018 0.805 -2.702 1.00 1.00 N HETATM 83 CA BB9 A 6 1.298 0.513 -3.805 1.00 1.00 C HETATM 84 C BB9 A 6 -0.116 0.802 -3.926 1.00 1.00 C HETATM 85 O BB9 A 6 -0.792 0.573 -4.930 1.00 1.00 O HETATM 86 CB BB9 A 6 2.049 -0.102 -4.851 1.00 1.00 C HETATM 87 SG BB9 A 6 3.642 -0.263 -4.335 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.568 1.250 -1.902 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.657 -0.414 -5.819 1.00 1.00 H new ATOM 89 N THR A 7 -0.627 1.330 -2.815 1.00 1.00 N ATOM 90 CA THR A 7 -1.945 1.953 -2.803 1.00 1.00 C ATOM 91 C THR A 7 -1.813 3.453 -2.589 1.00 1.00 C ATOM 92 O THR A 7 -0.772 3.937 -2.143 1.00 1.00 O ATOM 93 CB THR A 7 -2.865 1.356 -1.717 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.144 2.000 -1.753 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.258 1.509 -0.330 1.00 1.00 C ATOM 0 H THR A 7 -0.148 1.338 -1.915 1.00 1.00 H new ATOM 0 HA THR A 7 -2.403 1.754 -3.772 1.00 1.00 H new ATOM 0 HB THR A 7 -2.981 0.292 -1.924 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.585 1.899 -0.884 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.931 1.078 0.411 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.299 0.992 -0.293 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.108 2.567 -0.113 1.00 1.00 H new HETATM 103 N DBU A 8 -2.868 4.185 -2.907 1.00 1.00 N HETATM 104 CA DBU A 8 -2.911 5.646 -2.892 1.00 1.00 C HETATM 105 CB DBU A 8 -2.583 6.399 -3.929 1.00 1.00 C HETATM 106 CG DBU A 8 -2.121 5.797 -5.264 1.00 1.00 C HETATM 107 C DBU A 8 -3.343 6.253 -1.616 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.221 5.203 -5.103 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -2.908 5.161 -5.668 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -1.905 6.599 -5.970 1.00 1.00 H new HETATM 0 HB DBU A 8 -2.643 7.483 -3.833 1.00 1.00 H new ATOM 113 N CYS A 9 -3.401 5.576 -0.506 1.00 1.00 N ATOM 114 CA CYS A 9 -3.866 6.400 0.611 1.00 1.00 C ATOM 115 C CYS A 9 -4.694 5.618 1.606 1.00 1.00 C ATOM 116 O CYS A 9 -5.504 6.225 2.307 1.00 1.00 O ATOM 117 CB CYS A 9 -4.668 7.557 0.026 1.00 1.00 C ATOM 118 SG CYS A 9 -3.831 7.913 -1.526 1.00 1.00 S ATOM 0 H CYS A 9 -3.173 4.596 -0.338 1.00 1.00 H new ATOM 0 HA CYS A 9 -3.004 6.766 1.169 1.00 1.00 H new ATOM 0 HB2 CYS A 9 -5.710 7.281 -0.135 1.00 1.00 H new ATOM 0 HB3 CYS A 9 -4.666 8.422 0.690 1.00 1.00 H new HETATM 122 N TS9 A 10 -4.497 4.303 1.666 1.00 1.00 N HETATM 123 CA TS9 A 10 -5.157 3.468 2.663 1.00 1.00 C HETATM 124 C TS9 A 10 -4.102 2.876 3.597 1.00 1.00 C HETATM 125 CB TS9 A 10 -5.997 2.337 1.975 1.00 1.00 C HETATM 126 OG3 TS9 A 10 -5.115 1.409 1.368 1.00 1.00 O HETATM 127 CG2 TS9 A 10 -6.856 1.634 2.978 1.00 1.00 C HETATM 128 CG1 TS9 A 10 -6.877 3.007 0.864 1.00 1.00 C HETATM 129 OD2 TS9 A 10 -7.748 3.922 1.540 1.00 1.00 O HETATM 130 CD1 TS9 A 10 -7.713 2.047 0.027 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -6.226 1.187 3.747 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -7.538 2.349 3.438 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -7.431 0.853 2.481 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -7.056 1.342 -0.483 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -8.398 1.501 0.675 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.284 2.610 -0.711 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.631 0.664 0.994 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.203 3.481 0.150 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.322 4.371 0.885 1.00 1.00 H new HETATM 0 HA TS9 A 10 -5.848 4.078 3.245 1.00 1.00 H new HETATM 142 N BB9 A 11 -2.955 2.408 3.220 1.00 1.00 N HETATM 143 CA BB9 A 11 -2.230 1.952 4.264 1.00 1.00 C HETATM 144 C BB9 A 11 -0.905 1.374 4.126 1.00 1.00 C HETATM 145 O BB9 A 11 -0.223 0.969 5.068 1.00 1.00 O HETATM 146 CB BB9 A 11 -2.878 2.086 5.532 1.00 1.00 C HETATM 147 SG BB9 A 11 -4.387 2.795 5.290 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.576 2.356 2.274 1.00 1.00 H new HETATM 0 HB BB9 A 11 -2.465 1.781 6.493 1.00 1.00 H new ATOM 149 N THR A 12 -0.492 1.308 2.860 1.00 1.00 N ATOM 150 CA THR A 12 0.819 0.760 2.510 1.00 1.00 C ATOM 151 C THR A 12 1.425 1.524 1.334 1.00 1.00 C ATOM 152 CB THR A 12 0.736 -0.748 2.195 1.00 1.00 C ATOM 153 OG1 THR A 12 -0.433 -1.033 1.324 1.00 1.00 O ATOM 154 CG2 THR A 12 0.534 -1.566 3.459 1.00 1.00 C ATOM 0 H THR A 12 -1.043 1.626 2.063 1.00 1.00 H new ATOM 0 HA THR A 12 1.470 0.881 3.376 1.00 1.00 H new ATOM 0 HB THR A 12 1.674 -1.016 1.708 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.480 -2.624 3.203 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.371 -1.400 4.138 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.393 -1.262 3.945 1.00 1.00 H new HETATM 161 N BB9 A 13 2.571 1.261 0.785 1.00 1.00 N HETATM 162 CA BB9 A 13 2.846 2.107 -0.236 1.00 1.00 C HETATM 163 C BB9 A 13 4.138 1.965 -1.000 1.00 1.00 C HETATM 164 CB BB9 A 13 1.827 3.083 -0.475 1.00 1.00 C HETATM 165 SG BB9 A 13 0.582 2.847 0.633 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.237 0.530 1.035 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.853 3.852 -1.247 1.00 1.00 H new HETATM 168 N MH6 A 14 5.182 2.116 0.024 1.00 1.00 N HETATM 169 CA MH6 A 14 6.345 1.602 -0.180 1.00 1.00 C HETATM 170 C MH6 A 14 7.333 1.805 0.903 1.00 1.00 C HETATM 171 CB MH6 A 14 6.796 0.838 -1.356 1.00 1.00 C HETATM 174 N BB9 A 15 8.548 1.369 0.854 1.00 1.00 N HETATM 175 CA BB9 A 15 9.239 1.692 1.971 1.00 1.00 C HETATM 176 C BB9 A 15 10.626 1.328 2.183 1.00 1.00 C HETATM 177 O BB9 A 15 11.271 1.612 3.192 1.00 1.00 O HETATM 178 CB BB9 A 15 8.484 2.432 2.937 1.00 1.00 C HETATM 179 SG BB9 A 15 6.924 2.660 2.338 1.00 1.00 S HETATM 0 HN1 BB9 A 15 9.002 0.843 0.108 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.855 2.788 3.898 1.00 1.00 H new HETATM 181 N DHA A 16 11.136 0.646 1.154 1.00 1.00 N HETATM 182 CA DHA A 16 12.520 0.147 1.032 1.00 1.00 C HETATM 183 CB DHA A 16 13.484 0.293 1.931 1.00 1.00 C HETATM 184 C DHA A 16 12.762 -0.556 -0.218 1.00 1.00 C HETATM 185 O DHA A 16 11.821 -0.654 -1.007 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.475 -0.117 1.739 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.285 0.823 2.862 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.466 0.481 0.403 1.00 1.00 H new HETATM 189 N NH2 A 17 13.965 -1.063 -0.467 1.00 1.00 N TER 192 NH2 A 17