USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 78 hydrogens (0 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 14:sc= 0.652 USER MOD Single : A 7 MET CE :methyl -170:sc= 0 (180deg=-0.106) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -7.359 1.869 4.345 1.00 0.00 N ATOM 2 CA GLU A 1 -6.629 0.891 3.499 1.00 0.00 C ATOM 3 C GLU A 1 -6.558 1.390 2.052 1.00 0.00 C ATOM 4 O GLU A 1 -7.578 1.786 1.478 1.00 0.00 O ATOM 5 CB GLU A 1 -7.362 -0.461 3.589 1.00 0.00 C ATOM 6 CG GLU A 1 -6.611 -1.640 2.967 1.00 0.00 C ATOM 7 CD GLU A 1 -7.373 -2.949 3.080 1.00 0.00 C ATOM 8 OE1 GLU A 1 -8.491 -3.039 2.529 1.00 0.00 O ATOM 9 OE2 GLU A 1 -6.850 -3.884 3.721 1.00 0.00 O ATOM 0 H1 GLU A 1 -7.400 1.519 5.323 1.00 0.00 H new ATOM 0 H2 GLU A 1 -6.864 2.783 4.325 1.00 0.00 H new ATOM 0 H3 GLU A 1 -8.325 1.991 3.980 1.00 0.00 H new ATOM 0 HA GLU A 1 -5.604 0.772 3.851 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -7.556 -0.684 4.638 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -8.331 -0.366 3.099 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -6.417 -1.427 1.916 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -5.642 -1.746 3.455 1.00 0.00 H new ATOM 18 N GLU A 2 -5.343 1.362 1.485 1.00 0.00 N ATOM 19 CA GLU A 2 -5.101 1.804 0.109 1.00 0.00 C ATOM 20 C GLU A 2 -5.132 0.627 -0.870 1.00 0.00 C ATOM 21 O GLU A 2 -6.055 0.528 -1.685 1.00 0.00 O ATOM 22 CB GLU A 2 -3.760 2.558 0.018 1.00 0.00 C ATOM 23 CG GLU A 2 -3.716 3.892 0.775 1.00 0.00 C ATOM 24 CD GLU A 2 -3.699 3.753 2.293 1.00 0.00 C ATOM 25 OE1 GLU A 2 -2.736 3.162 2.824 1.00 0.00 O ATOM 26 OE2 GLU A 2 -4.649 4.236 2.944 1.00 0.00 O ATOM 0 H GLU A 2 -4.506 1.034 1.967 1.00 0.00 H new ATOM 0 HA GLU A 2 -5.904 2.485 -0.173 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.970 1.913 0.402 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -3.536 2.745 -1.032 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -2.830 4.444 0.463 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.581 4.489 0.486 1.00 0.00 H new ATOM 33 N SER A 3 -4.115 -0.271 -0.782 1.00 0.00 N ATOM 34 CA SER A 3 -3.989 -1.474 -1.648 1.00 0.00 C ATOM 35 C SER A 3 -4.053 -1.159 -3.149 1.00 0.00 C ATOM 36 O SER A 3 -4.090 -2.079 -3.980 1.00 0.00 O ATOM 37 CB SER A 3 -5.043 -2.528 -1.281 1.00 0.00 C ATOM 38 OG SER A 3 -6.356 -2.006 -1.395 1.00 0.00 O ATOM 0 H SER A 3 -3.357 -0.180 -0.106 1.00 0.00 H new ATOM 0 HA SER A 3 -2.994 -1.875 -1.456 1.00 0.00 H new ATOM 0 HB2 SER A 3 -4.936 -3.395 -1.933 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.874 -2.874 -0.261 1.00 0.00 H new ATOM 0 HG SER A 3 -6.330 -1.159 -1.887 1.00 0.00 H new ATOM 44 N ASP A 4 -4.029 0.141 -3.492 1.00 0.00 N ATOM 45 CA ASP A 4 -4.051 0.582 -4.892 1.00 0.00 C ATOM 46 C ASP A 4 -2.648 0.453 -5.492 1.00 0.00 C ATOM 47 O ASP A 4 -2.415 0.802 -6.658 1.00 0.00 O ATOM 48 CB ASP A 4 -4.583 2.026 -5.006 1.00 0.00 C ATOM 49 CG ASP A 4 -3.795 3.044 -4.188 1.00 0.00 C ATOM 50 OD1 ASP A 4 -3.764 2.920 -2.947 1.00 0.00 O ATOM 51 OD2 ASP A 4 -3.208 3.963 -4.796 1.00 0.00 O ATOM 0 H ASP A 4 -3.994 0.903 -2.815 1.00 0.00 H new ATOM 0 HA ASP A 4 -4.730 -0.056 -5.457 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -4.567 2.326 -6.054 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.624 2.045 -4.685 1.00 0.00 H new ATOM 56 N ASP A 5 -1.733 -0.066 -4.658 1.00 0.00 N ATOM 57 CA ASP A 5 -0.336 -0.279 -5.037 1.00 0.00 C ATOM 58 C ASP A 5 0.094 -1.704 -4.695 1.00 0.00 C ATOM 59 O ASP A 5 0.405 -2.495 -5.591 1.00 0.00 O ATOM 60 CB ASP A 5 0.567 0.738 -4.323 1.00 0.00 C ATOM 61 CG ASP A 5 0.240 2.178 -4.687 1.00 0.00 C ATOM 62 OD1 ASP A 5 0.384 2.547 -5.875 1.00 0.00 O ATOM 63 OD2 ASP A 5 -0.162 2.939 -3.781 1.00 0.00 O ATOM 0 H ASP A 5 -1.946 -0.349 -3.701 1.00 0.00 H new ATOM 0 HA ASP A 5 -0.239 -0.137 -6.113 1.00 0.00 H new ATOM 0 HB2 ASP A 5 0.469 0.610 -3.245 1.00 0.00 H new ATOM 0 HB3 ASP A 5 1.607 0.532 -4.575 1.00 0.00 H new ATOM 68 N ASP A 6 0.091 -2.015 -3.385 1.00 0.00 N ATOM 69 CA ASP A 6 0.460 -3.335 -2.872 1.00 0.00 C ATOM 70 C ASP A 6 -0.401 -3.702 -1.665 1.00 0.00 C ATOM 71 O ASP A 6 -1.086 -4.732 -1.667 1.00 0.00 O ATOM 72 CB ASP A 6 1.962 -3.388 -2.514 1.00 0.00 C ATOM 73 CG ASP A 6 2.399 -2.294 -1.544 1.00 0.00 C ATOM 74 OD1 ASP A 6 2.303 -1.099 -1.902 1.00 0.00 O ATOM 75 OD2 ASP A 6 2.837 -2.638 -0.425 1.00 0.00 O ATOM 0 H ASP A 6 -0.169 -1.351 -2.656 1.00 0.00 H new ATOM 0 HA ASP A 6 0.277 -4.069 -3.657 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.188 -4.361 -2.077 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.548 -3.305 -3.429 1.00 0.00 H new ATOM 80 N MET A 7 -0.349 -2.834 -0.645 1.00 0.00 N ATOM 81 CA MET A 7 -1.108 -3.010 0.600 1.00 0.00 C ATOM 82 C MET A 7 -1.735 -1.691 1.048 1.00 0.00 C ATOM 83 O MET A 7 -1.663 -0.689 0.329 1.00 0.00 O ATOM 84 CB MET A 7 -0.203 -3.546 1.716 1.00 0.00 C ATOM 85 CG MET A 7 0.397 -4.925 1.439 1.00 0.00 C ATOM 86 SD MET A 7 -0.834 -6.245 1.283 1.00 0.00 S ATOM 87 CE MET A 7 -1.483 -6.361 2.953 1.00 0.00 C ATOM 0 H MET A 7 0.222 -1.989 -0.661 1.00 0.00 H new ATOM 0 HA MET A 7 -1.901 -3.731 0.403 1.00 0.00 H new ATOM 0 HB2 MET A 7 0.609 -2.837 1.880 1.00 0.00 H new ATOM 0 HB3 MET A 7 -0.777 -3.593 2.641 1.00 0.00 H new ATOM 0 HG2 MET A 7 0.982 -4.878 0.521 1.00 0.00 H new ATOM 0 HG3 MET A 7 1.087 -5.178 2.244 1.00 0.00 H new ATOM 0 HE1 MET A 7 -2.114 -7.246 3.038 1.00 0.00 H new ATOM 0 HE2 MET A 7 -0.657 -6.435 3.660 1.00 0.00 H new ATOM 0 HE3 MET A 7 -2.073 -5.472 3.177 1.00 0.00 H new ATOM 97 N GLY A 8 -2.341 -1.704 2.249 1.00 0.00 N ATOM 98 CA GLY A 8 -2.974 -0.514 2.806 1.00 0.00 C ATOM 99 C GLY A 8 -1.977 0.423 3.468 1.00 0.00 C ATOM 100 O GLY A 8 -2.340 1.179 4.376 1.00 0.00 O ATOM 0 H GLY A 8 -2.401 -2.529 2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.497 0.020 2.013 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -3.725 -0.815 3.537 1.00 0.00 H new ATOM 104 N PHE A 9 -0.722 0.359 2.997 1.00 0.00 N ATOM 105 CA PHE A 9 0.368 1.180 3.506 1.00 0.00 C ATOM 106 C PHE A 9 0.460 2.507 2.738 1.00 0.00 C ATOM 107 O PHE A 9 -0.213 3.477 3.101 1.00 0.00 O ATOM 108 CB PHE A 9 1.676 0.374 3.413 1.00 0.00 C ATOM 109 CG PHE A 9 1.763 -0.835 4.332 1.00 0.00 C ATOM 110 CD1 PHE A 9 0.722 -1.759 4.446 1.00 0.00 C ATOM 111 CD2 PHE A 9 2.905 -1.043 5.081 1.00 0.00 C ATOM 112 CE1 PHE A 9 0.833 -2.850 5.286 1.00 0.00 C ATOM 113 CE2 PHE A 9 3.020 -2.134 5.923 1.00 0.00 C ATOM 114 CZ PHE A 9 1.981 -3.037 6.026 1.00 0.00 C ATOM 0 H PHE A 9 -0.441 -0.272 2.246 1.00 0.00 H new ATOM 0 HA PHE A 9 0.183 1.436 4.549 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.803 0.037 2.384 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.510 1.040 3.636 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.181 -1.619 3.870 1.00 0.00 H new ATOM 0 HD2 PHE A 9 3.723 -0.341 5.008 1.00 0.00 H new ATOM 0 HE1 PHE A 9 0.020 -3.557 5.363 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.922 -2.279 6.499 1.00 0.00 H new ATOM 0 HZ PHE A 9 2.067 -3.888 6.685 1.00 0.00 H new ATOM 124 N GLY A 10 1.282 2.537 1.682 1.00 0.00 N ATOM 125 CA GLY A 10 1.438 3.744 0.877 1.00 0.00 C ATOM 126 C GLY A 10 2.526 3.620 -0.171 1.00 0.00 C ATOM 127 O GLY A 10 3.658 4.059 0.057 1.00 0.00 O ATOM 0 H GLY A 10 1.843 1.744 1.371 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.492 3.971 0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.667 4.584 1.533 1.00 0.00 H new ATOM 131 N LEU A 11 2.170 3.026 -1.334 1.00 0.00 N ATOM 132 CA LEU A 11 3.091 2.824 -2.477 1.00 0.00 C ATOM 133 C LEU A 11 4.361 2.037 -2.089 1.00 0.00 C ATOM 134 O LEU A 11 5.483 2.402 -2.474 1.00 0.00 O ATOM 135 CB LEU A 11 3.445 4.187 -3.115 1.00 0.00 C ATOM 136 CG LEU A 11 2.283 4.958 -3.785 1.00 0.00 C ATOM 137 CD1 LEU A 11 1.223 5.419 -2.781 1.00 0.00 C ATOM 138 CD2 LEU A 11 2.828 6.153 -4.537 1.00 0.00 C ATOM 0 H LEU A 11 1.229 2.671 -1.507 1.00 0.00 H new ATOM 0 HA LEU A 11 2.572 2.211 -3.213 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.876 4.824 -2.342 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.221 4.023 -3.862 1.00 0.00 H new ATOM 0 HG LEU A 11 1.795 4.268 -4.474 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.432 5.954 -3.307 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.800 4.551 -2.275 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.682 6.080 -2.046 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.006 6.693 -5.007 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.346 6.814 -3.843 1.00 0.00 H new ATOM 0 HD23 LEU A 11 3.525 5.814 -5.304 1.00 0.00 H new ATOM 149 N PHE A 12 4.158 0.942 -1.334 1.00 0.00 N ATOM 150 CA PHE A 12 5.248 0.066 -0.884 1.00 0.00 C ATOM 151 C PHE A 12 5.535 -1.033 -1.906 1.00 0.00 C ATOM 152 O PHE A 12 4.782 -1.201 -2.872 1.00 0.00 O ATOM 153 CB PHE A 12 4.890 -0.558 0.478 1.00 0.00 C ATOM 154 CG PHE A 12 4.888 0.400 1.656 1.00 0.00 C ATOM 155 CD1 PHE A 12 4.366 1.683 1.560 1.00 0.00 C ATOM 156 CD2 PHE A 12 5.410 -0.003 2.868 1.00 0.00 C ATOM 157 CE1 PHE A 12 4.371 2.539 2.643 1.00 0.00 C ATOM 158 CE2 PHE A 12 5.421 0.847 3.959 1.00 0.00 C ATOM 159 CZ PHE A 12 4.901 2.121 3.846 1.00 0.00 C ATOM 0 H PHE A 12 3.235 0.643 -1.021 1.00 0.00 H new ATOM 0 HA PHE A 12 6.149 0.671 -0.780 1.00 0.00 H new ATOM 0 HB2 PHE A 12 3.903 -1.014 0.401 1.00 0.00 H new ATOM 0 HB3 PHE A 12 5.596 -1.361 0.687 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.949 2.017 0.622 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.817 -0.999 2.966 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.961 3.534 2.549 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.836 0.514 4.899 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.909 2.787 4.696 1.00 0.00 H new ATOM 169 N ASP A 13 6.632 -1.767 -1.673 1.00 0.00 N ATOM 170 CA ASP A 13 7.054 -2.859 -2.553 1.00 0.00 C ATOM 171 C ASP A 13 7.069 -4.182 -1.782 1.00 0.00 C ATOM 172 O ASP A 13 6.614 -5.199 -2.345 1.00 0.00 O ATOM 173 CB ASP A 13 8.446 -2.552 -3.139 1.00 0.00 C ATOM 174 CG ASP A 13 8.894 -3.539 -4.214 1.00 0.00 C ATOM 175 OD1 ASP A 13 8.225 -3.623 -5.268 1.00 0.00 O ATOM 176 OD2 ASP A 13 9.916 -4.225 -3.997 1.00 0.00 O ATOM 177 OXT ASP A 13 7.536 -4.185 -0.624 1.00 0.00 O ATOM 0 H ASP A 13 7.247 -1.619 -0.873 1.00 0.00 H new ATOM 0 HA ASP A 13 6.344 -2.951 -3.375 1.00 0.00 H new ATOM 0 HB2 ASP A 13 8.438 -1.547 -3.562 1.00 0.00 H new ATOM 0 HB3 ASP A 13 9.178 -2.552 -2.331 1.00 0.00 H new TER 182 ASP A 13