USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 80 hydrogens (43 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 BB9 HN2 : A 9 BB9 N : A 8 DBU C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H2 : A 10 TS9 N : A 9 BB9 C :(H bumps) USER MOD NoAdj-H: A 10 TS9 H : A 10 TS9 N : A 9 BB9 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 94:sc= -0.807! USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= -0.548 USER MOD Set 1.3: A 10 TS9 OG3 : rot -167:sc= 0.0623 USER MOD Single : A 0 QUA O15 : rot 180:sc= 0 USER MOD Single : A 1 ILE N :NH3+ 180:sc= -0.056 (180deg=-0.056) USER MOD Single : A 10 TS9 OD2 : rot 180:sc= -0.0859 USER MOD ----------------------------------------------------------------- HETATM 1 O12 QUA A 0 1.323 -1.136 -0.291 1.00 1.00 O HETATM 2 C11 QUA A 0 0.169 -1.192 0.131 1.00 1.00 C HETATM 3 C2 QUA A 0 -0.994 -1.602 -0.713 1.00 1.00 C HETATM 4 N1 QUA A 0 -2.240 -1.612 -0.169 1.00 1.00 N HETATM 5 C3 QUA A 0 -0.728 -1.961 -2.027 1.00 1.00 C HETATM 6 C9 QUA A 0 -3.253 -1.998 -0.990 1.00 1.00 C HETATM 7 C4 QUA A 0 -1.785 -2.353 -2.848 1.00 1.00 C HETATM 8 C8 QUA A 0 -4.642 -2.001 -0.361 1.00 1.00 C HETATM 9 C10 QUA A 0 -3.083 -2.371 -2.315 1.00 1.00 C HETATM 10 O16 QUA A 0 -5.249 -0.712 -0.486 1.00 1.00 O HETATM 11 C7 QUA A 0 -5.566 -3.065 -1.015 1.00 1.00 C HETATM 12 C13 QUA A 0 -1.512 -2.752 -4.297 1.00 1.00 C HETATM 13 O15 QUA A 0 -0.288 -2.174 -4.768 1.00 1.00 O HETATM 14 C5 QUA A 0 -4.260 -2.773 -3.103 1.00 1.00 C HETATM 15 C14 QUA A 0 -1.429 -4.266 -4.415 1.00 1.00 C HETATM 16 C6 QUA A 0 -5.386 -3.087 -2.538 1.00 1.00 C HETATM 0 HC71 QUA A 0 -6.606 -2.848 -0.771 1.00 1.00 H new HETATM 0 H143 QUA A 0 -0.621 -4.636 -3.784 1.00 1.00 H new HETATM 0 H142 QUA A 0 -2.372 -4.708 -4.094 1.00 1.00 H new HETATM 0 H141 QUA A 0 -1.234 -4.540 -5.452 1.00 1.00 H new HETATM 0 HC8 QUA A 0 -4.518 -2.251 0.693 1.00 1.00 H new HETATM 0 HC6 QUA A 0 -6.229 -3.375 -3.165 1.00 1.00 H new HETATM 0 HC5 QUA A 0 -4.184 -2.808 -4.190 1.00 1.00 H new HETATM 0 HC3 QUA A 0 0.292 -1.937 -2.411 1.00 1.00 H new HETATM 0 H16 QUA A 0 -5.805 -0.689 -1.293 1.00 1.00 H new HETATM 0 H15 QUA A 0 -0.134 -2.445 -5.697 1.00 1.00 H new HETATM 0 H13 QUA A 0 -2.334 -2.379 -4.908 1.00 1.00 H new ATOM 28 N ILE A 1 -5.263 -4.446 -0.531 1.00 1.00 N ATOM 29 CA ILE A 1 -5.635 -4.666 0.899 1.00 1.00 C ATOM 30 C ILE A 1 -4.411 -5.018 1.739 1.00 1.00 C ATOM 31 O ILE A 1 -4.349 -4.700 2.928 1.00 1.00 O ATOM 32 CB ILE A 1 -6.683 -5.787 1.042 1.00 1.00 C ATOM 33 CG1 ILE A 1 -6.311 -6.985 0.162 1.00 1.00 C ATOM 34 CG2 ILE A 1 -8.067 -5.263 0.684 1.00 1.00 C ATOM 35 CD1 ILE A 1 -7.110 -8.237 0.463 1.00 1.00 C ATOM 0 H3 ILE A 1 -6.115 -4.208 -1.079 1.00 1.00 H new ATOM 0 HA ILE A 1 -6.063 -3.731 1.261 1.00 1.00 H new ATOM 0 HB ILE A 1 -6.699 -6.120 2.080 1.00 1.00 H new ATOM 0 HG12 ILE A 1 -6.457 -6.715 -0.884 1.00 1.00 H new ATOM 0 HG13 ILE A 1 -5.251 -7.202 0.290 1.00 1.00 H new ATOM 0 HG21 ILE A 1 -8.798 -6.065 0.789 1.00 1.00 H new ATOM 0 HG22 ILE A 1 -8.329 -4.443 1.352 1.00 1.00 H new ATOM 0 HG23 ILE A 1 -8.066 -4.906 -0.346 1.00 1.00 H new ATOM 0 HD11 ILE A 1 -6.790 -9.041 -0.200 1.00 1.00 H new ATOM 0 HD12 ILE A 1 -6.945 -8.534 1.499 1.00 1.00 H new ATOM 0 HD13 ILE A 1 -8.170 -8.038 0.307 1.00 1.00 H new ATOM 47 N ALA A 2 -3.440 -5.678 1.113 1.00 1.00 N ATOM 48 CA ALA A 2 -2.213 -6.072 1.797 1.00 1.00 C ATOM 49 C ALA A 2 -1.056 -6.201 0.811 1.00 1.00 C ATOM 50 O ALA A 2 -1.033 -7.116 -0.011 1.00 1.00 O ATOM 51 CB ALA A 2 -2.421 -7.381 2.545 1.00 1.00 C ATOM 0 H ALA A 2 -3.480 -5.951 0.131 1.00 1.00 H new ATOM 0 HA ALA A 2 -1.960 -5.293 2.517 1.00 1.00 H new ATOM 0 HB1 ALA A 2 -1.497 -7.662 3.050 1.00 1.00 H new ATOM 0 HB2 ALA A 2 -3.214 -7.257 3.282 1.00 1.00 H new ATOM 0 HB3 ALA A 2 -2.701 -8.163 1.839 1.00 1.00 H new HETATM 57 N DHA A 3 -0.097 -5.276 0.913 1.00 1.00 N HETATM 58 CA DHA A 3 1.082 -5.134 0.037 1.00 1.00 C HETATM 59 CB DHA A 3 1.344 -5.860 -1.040 1.00 1.00 C HETATM 60 C DHA A 3 1.983 -4.078 0.469 1.00 1.00 C HETATM 61 O DHA A 3 1.671 -3.453 1.483 1.00 1.00 O HETATM 0 HB2 DHA A 3 2.248 -5.671 -1.618 1.00 1.00 H new HETATM 0 HB1 DHA A 3 0.655 -6.647 -1.348 1.00 1.00 H new HETATM 0 H2 DHA A 3 -0.208 -4.665 1.722 1.00 1.00 H new ATOM 65 N ALA A 4 3.082 -3.817 -0.237 1.00 1.00 N ATOM 66 CA ALA A 4 3.999 -2.744 0.134 1.00 1.00 C ATOM 67 C ALA A 4 4.203 -1.775 -1.026 1.00 1.00 C ATOM 68 O ALA A 4 4.496 -2.191 -2.146 1.00 1.00 O ATOM 69 CB ALA A 4 5.333 -3.324 0.581 1.00 1.00 C ATOM 0 H ALA A 4 3.358 -4.336 -1.071 1.00 1.00 H new ATOM 0 HA ALA A 4 3.559 -2.190 0.964 1.00 1.00 H new ATOM 0 HB1 ALA A 4 6.009 -2.514 0.855 1.00 1.00 H new ATOM 0 HB2 ALA A 4 5.177 -3.974 1.442 1.00 1.00 H new ATOM 0 HB3 ALA A 4 5.770 -3.901 -0.234 1.00 1.00 H new ATOM 75 N SER A 5 4.042 -0.478 -0.745 1.00 1.00 N ATOM 76 CA SER A 5 4.213 0.579 -1.804 1.00 1.00 C ATOM 77 C SER A 5 3.188 0.474 -2.836 1.00 1.00 C ATOM 78 CB SER A 5 5.653 0.545 -2.389 1.00 1.00 C ATOM 0 H SER A 5 3.799 -0.118 0.178 1.00 1.00 H new ATOM 0 HA SER A 5 4.078 1.555 -1.337 1.00 1.00 H new HETATM 82 N BB9 A 6 1.987 0.959 -2.795 1.00 1.00 N HETATM 83 CA BB9 A 6 1.282 0.688 -3.914 1.00 1.00 C HETATM 84 C BB9 A 6 -0.087 1.119 -4.115 1.00 1.00 C HETATM 85 O BB9 A 6 -0.753 0.876 -5.121 1.00 1.00 O HETATM 86 CB BB9 A 6 1.998 -0.065 -4.890 1.00 1.00 C HETATM 87 SG BB9 A 6 3.541 -0.374 -4.297 1.00 1.00 S HETATM 0 HN1 BB9 A 6 1.558 1.492 -2.038 1.00 1.00 H new HETATM 0 HB BB9 A 6 1.611 -0.386 -5.857 1.00 1.00 H new ATOM 89 N THR A 7 -0.560 1.821 -3.088 1.00 1.00 N ATOM 90 CA THR A 7 -1.926 2.338 -3.076 1.00 1.00 C ATOM 91 C THR A 7 -1.949 3.834 -2.772 1.00 1.00 C ATOM 92 O THR A 7 -0.932 4.416 -2.393 1.00 1.00 O ATOM 93 CB THR A 7 -2.802 1.591 -2.047 1.00 1.00 C ATOM 94 OG1 THR A 7 -4.117 2.159 -2.013 1.00 1.00 O ATOM 95 CG2 THR A 7 -2.185 1.642 -0.657 1.00 1.00 C ATOM 0 H THR A 7 -0.018 2.045 -2.254 1.00 1.00 H new ATOM 0 HA THR A 7 -2.336 2.173 -4.072 1.00 1.00 H new ATOM 0 HB THR A 7 -2.865 0.548 -2.356 1.00 1.00 H new ATOM 0 HG1 THR A 7 -4.665 1.677 -1.359 1.00 1.00 H new ATOM 0 HG21 THR A 7 -2.825 1.107 0.045 1.00 1.00 H new ATOM 0 HG22 THR A 7 -1.200 1.175 -0.679 1.00 1.00 H new ATOM 0 HG23 THR A 7 -2.087 2.680 -0.340 1.00 1.00 H new HETATM 103 N DBU A 8 -3.115 4.449 -2.940 1.00 1.00 N HETATM 104 CA DBU A 8 -3.344 5.889 -2.779 1.00 1.00 C HETATM 105 CB DBU A 8 -3.070 6.796 -3.710 1.00 1.00 C HETATM 106 CG DBU A 8 -2.473 6.432 -5.078 1.00 1.00 C HETATM 107 C DBU A 8 -3.920 6.303 -1.477 1.00 1.00 C HETATM 0 HG3 DBU A 8 -1.509 5.944 -4.936 1.00 1.00 H new HETATM 0 HG2 DBU A 8 -3.149 5.756 -5.602 1.00 1.00 H new HETATM 0 HG1 DBU A 8 -2.337 7.338 -5.668 1.00 1.00 H new HETATM 0 HB DBU A 8 -3.278 7.844 -3.494 1.00 1.00 H new HETATM 113 N BB9 A 9 -4.194 5.476 -0.523 1.00 1.00 N HETATM 114 CA BB9 A 9 -4.710 6.111 0.555 1.00 1.00 C HETATM 115 C BB9 A 9 -5.107 5.426 1.769 1.00 1.00 C HETATM 116 O BB9 A 9 -5.584 5.981 2.759 1.00 1.00 O HETATM 117 CB BB9 A 9 -4.835 7.527 0.400 1.00 1.00 C HETATM 118 SG BB9 A 9 -4.276 7.951 -1.131 1.00 1.00 S HETATM 0 HN1 BB9 A 9 -4.068 4.464 -0.507 1.00 1.00 H new HETATM 0 HB BB9 A 9 -5.227 8.217 1.148 1.00 1.00 H new HETATM 120 N TS9 A 10 -4.901 4.114 1.710 1.00 1.00 N HETATM 121 CA TS9 A 10 -5.232 3.235 2.826 1.00 1.00 C HETATM 122 C TS9 A 10 -4.000 3.040 3.712 1.00 1.00 C HETATM 123 CB TS9 A 10 -5.792 1.865 2.306 1.00 1.00 C HETATM 124 OG3 TS9 A 10 -4.817 1.246 1.485 1.00 1.00 O HETATM 125 CG2 TS9 A 10 -6.136 0.961 3.449 1.00 1.00 C HETATM 126 CG1 TS9 A 10 -7.065 2.179 1.447 1.00 1.00 C HETATM 127 OD2 TS9 A 10 -8.076 2.608 2.370 1.00 1.00 O HETATM 128 CD1 TS9 A 10 -7.601 1.019 0.618 1.00 1.00 C HETATM 0 HG23 TS9 A 10 -5.243 0.771 4.044 1.00 1.00 H new HETATM 0 HG22 TS9 A 10 -6.894 1.435 4.073 1.00 1.00 H new HETATM 0 HG21 TS9 A 10 -6.522 0.018 3.063 1.00 1.00 H new HETATM 0 HD13 TS9 A 10 -6.834 0.686 -0.081 1.00 1.00 H new HETATM 0 HD12 TS9 A 10 -7.872 0.195 1.278 1.00 1.00 H new HETATM 0 HD11 TS9 A 10 -8.481 1.344 0.063 1.00 1.00 H new HETATM 0 HG3 TS9 A 10 -5.227 0.503 0.994 1.00 1.00 H new HETATM 0 HG1 TS9 A 10 -6.787 2.933 0.711 1.00 1.00 H new HETATM 0 HD2 TS9 A 10 -8.898 2.820 1.880 1.00 1.00 H new HETATM 0 HA TS9 A 10 -6.016 3.697 3.427 1.00 1.00 H new HETATM 140 N BB9 A 11 -2.882 2.508 3.333 1.00 1.00 N HETATM 141 CA BB9 A 11 -1.978 2.473 4.339 1.00 1.00 C HETATM 142 C BB9 A 11 -0.639 1.933 4.198 1.00 1.00 C HETATM 143 O BB9 A 11 0.190 1.887 5.106 1.00 1.00 O HETATM 144 CB BB9 A 11 -2.449 3.021 5.573 1.00 1.00 C HETATM 145 SG BB9 A 11 -4.033 3.547 5.355 1.00 1.00 S HETATM 0 HN1 BB9 A 11 -2.636 2.141 2.413 1.00 1.00 H new HETATM 0 HB BB9 A 11 -1.878 3.087 6.499 1.00 1.00 H new ATOM 147 N THR A 12 -0.385 1.483 2.970 1.00 1.00 N ATOM 148 CA THR A 12 0.918 0.924 2.617 1.00 1.00 C ATOM 149 C THR A 12 1.487 1.638 1.393 1.00 1.00 C ATOM 150 CB THR A 12 0.831 -0.597 2.381 1.00 1.00 C ATOM 151 OG1 THR A 12 -0.213 -0.901 1.372 1.00 1.00 O ATOM 152 CG2 THR A 12 0.425 -1.328 3.650 1.00 1.00 C ATOM 0 H THR A 12 -1.061 1.495 2.206 1.00 1.00 H new ATOM 0 HA THR A 12 1.595 1.085 3.456 1.00 1.00 H new ATOM 0 HB THR A 12 1.817 -0.921 2.049 1.00 1.00 H new ATOM 0 HG21 THR A 12 0.372 -2.399 3.452 1.00 1.00 H new ATOM 0 HG22 THR A 12 1.162 -1.139 4.430 1.00 1.00 H new ATOM 0 HG23 THR A 12 -0.551 -0.971 3.979 1.00 1.00 H new HETATM 159 N BB9 A 13 2.607 1.342 0.818 1.00 1.00 N HETATM 160 CA BB9 A 13 2.855 2.143 -0.241 1.00 1.00 C HETATM 161 C BB9 A 13 4.116 1.947 -1.032 1.00 1.00 C HETATM 162 CB BB9 A 13 1.842 3.122 -0.487 1.00 1.00 C HETATM 163 SG BB9 A 13 0.631 2.942 0.671 1.00 1.00 S HETATM 0 HN1 BB9 A 13 3.273 0.613 1.073 1.00 1.00 H new HETATM 0 HB BB9 A 13 1.852 3.860 -1.289 1.00 1.00 H new HETATM 166 N MH6 A 14 5.184 2.105 -0.030 1.00 1.00 N HETATM 167 CA MH6 A 14 6.300 1.483 -0.177 1.00 1.00 C HETATM 168 C MH6 A 14 7.300 1.712 0.888 1.00 1.00 C HETATM 169 CB MH6 A 14 6.687 0.579 -1.269 1.00 1.00 C HETATM 172 N BB9 A 15 8.472 1.169 0.900 1.00 1.00 N HETATM 173 CA BB9 A 15 9.184 1.546 1.986 1.00 1.00 C HETATM 174 C BB9 A 15 10.532 1.084 2.250 1.00 1.00 C HETATM 175 O BB9 A 15 11.196 1.412 3.233 1.00 1.00 O HETATM 176 CB BB9 A 15 8.494 2.443 2.860 1.00 1.00 C HETATM 177 SG BB9 A 15 6.963 2.744 2.222 1.00 1.00 S HETATM 0 HN1 BB9 A 15 8.881 0.529 0.219 1.00 1.00 H new HETATM 0 HB BB9 A 15 8.892 2.862 3.784 1.00 1.00 H new HETATM 179 N DHA A 16 10.985 0.262 1.300 1.00 1.00 N HETATM 180 CA DHA A 16 12.302 -0.402 1.266 1.00 1.00 C HETATM 181 CB DHA A 16 13.235 -0.320 2.208 1.00 1.00 C HETATM 182 C DHA A 16 12.498 -1.189 0.054 1.00 1.00 C HETATM 183 O DHA A 16 11.576 -1.202 -0.761 1.00 1.00 O HETATM 0 HB2 DHA A 16 14.179 -0.851 2.088 1.00 1.00 H new HETATM 0 HB1 DHA A 16 13.056 0.278 3.101 1.00 1.00 H new HETATM 0 H2 DHA A 16 10.332 0.139 0.526 1.00 1.00 H new HETATM 187 N NH2 A 17 13.634 -1.856 -0.141 1.00 1.00 N TER 190 NH2 A 17