USER MOD reduce.3.24.130724 H: found=0, std=0, add=110, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 111 hydrogens (97 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 1 DAL H2 : A 1 DAL N : A 11 ALA C :(H bumps) USER MOD NoAdj-H: A 2 MLE H : A 2 MLE N : A 1 DAL C :(H bumps) USER MOD NoAdj-H: A 3 MLE H : A 3 MLE N : A 2 MLE C :(H bumps) USER MOD NoAdj-H: A 4 MVA H : A 4 MVA N : A 3 MLE C :(H bumps) USER MOD NoAdj-H: A 5 BMT H : A 5 BMT N : A 4 MVA C :(H bumps) USER MOD NoAdj-H: A 6 ABA HN2 : A 6 ABA N : A 5 BMT C :(H bumps) USER MOD NoAdj-H: A 6 ABA H : A 6 ABA N : A 5 BMT C :(H bumps) USER MOD NoAdj-H: A 7 SAR H : A 7 SAR N : A 6 ABA C :(H bumps) USER MOD NoAdj-H: A 8 MLE H : A 8 MLE N : A 7 SAR C :(H bumps) USER MOD NoAdj-H: A 10 MLE H : A 10 MLE N : A 9 VAL C :(H bumps) USER MOD Single : A 5 BMT OG1 : rot -7:sc= -0.124! USER MOD ----------------------------------------------------------------- HETATM 1 N DAL A 1 -3.428 -5.410 -3.243 1.00 0.00 N HETATM 2 CA DAL A 1 -2.070 -5.744 -3.781 1.00 0.00 C HETATM 3 CB DAL A 1 -2.233 -6.934 -4.767 1.00 0.00 C HETATM 4 C DAL A 1 -1.181 -6.108 -2.580 1.00 0.00 C HETATM 5 O DAL A 1 -1.722 -6.488 -1.560 1.00 0.00 O HETATM 0 HB3 DAL A 1 -2.652 -7.790 -4.238 1.00 0.00 H new HETATM 0 HB2 DAL A 1 -2.902 -6.646 -5.578 1.00 0.00 H new HETATM 0 HB1 DAL A 1 -1.260 -7.202 -5.177 1.00 0.00 H new HETATM 0 HA DAL A 1 -1.609 -4.915 -4.318 1.00 0.00 H new HETATM 0 H DAL A 1 -4.242 -5.944 -3.547 1.00 0.00 H new HETATM 11 N MLE A 2 0.132 -6.000 -2.677 1.00 0.00 N HETATM 12 CN MLE A 2 0.785 -6.014 -4.033 1.00 0.00 C HETATM 13 CA MLE A 2 0.990 -6.322 -1.462 1.00 0.00 C HETATM 14 CB MLE A 2 1.705 -7.695 -1.645 1.00 0.00 C HETATM 15 CG MLE A 2 0.685 -8.770 -2.100 1.00 0.00 C HETATM 16 CD1 MLE A 2 1.452 -9.989 -2.624 1.00 0.00 C HETATM 17 CD2 MLE A 2 -0.163 -9.218 -0.899 1.00 0.00 C HETATM 18 C MLE A 2 2.071 -5.268 -1.174 1.00 0.00 C HETATM 19 O MLE A 2 3.236 -5.603 -1.105 1.00 0.00 O HETATM 0 HD23 MLE A 2 0.487 -9.638 -0.131 1.00 0.00 H new HETATM 0 HD22 MLE A 2 -0.699 -8.361 -0.492 1.00 0.00 H new HETATM 0 HD21 MLE A 2 -0.879 -9.974 -1.221 1.00 0.00 H new HETATM 0 HD13 MLE A 2 2.075 -9.692 -3.467 1.00 0.00 H new HETATM 0 HD12 MLE A 2 2.082 -10.391 -1.831 1.00 0.00 H new HETATM 0 HD11 MLE A 2 0.745 -10.753 -2.947 1.00 0.00 H new HETATM 0 HN3 MLE A 2 1.591 -5.281 -4.056 1.00 0.00 H new HETATM 0 HN2 MLE A 2 1.191 -7.006 -4.231 1.00 0.00 H new HETATM 0 HN1 MLE A 2 0.046 -5.766 -4.795 1.00 0.00 H new HETATM 0 HG MLE A 2 0.043 -8.354 -2.876 1.00 0.00 H new HETATM 0 HB3 MLE A 2 2.502 -7.603 -2.383 1.00 0.00 H new HETATM 0 HB2 MLE A 2 2.172 -7.999 -0.708 1.00 0.00 H new HETATM 0 HA MLE A 2 0.298 -6.341 -0.620 1.00 0.00 H new HETATM 33 N MLE A 3 1.698 -4.015 -1.009 1.00 0.00 N HETATM 34 CN MLE A 3 0.452 -3.578 -0.295 1.00 0.00 C HETATM 35 CA MLE A 3 2.637 -2.906 -1.455 1.00 0.00 C HETATM 36 CB MLE A 3 1.795 -1.695 -2.007 1.00 0.00 C HETATM 37 CG MLE A 3 1.159 -2.155 -3.353 1.00 0.00 C HETATM 38 CD1 MLE A 3 -0.122 -1.358 -3.632 1.00 0.00 C HETATM 39 CD2 MLE A 3 2.197 -2.007 -4.510 1.00 0.00 C HETATM 40 C MLE A 3 3.562 -2.422 -0.341 1.00 0.00 C HETATM 41 O MLE A 3 3.534 -2.961 0.747 1.00 0.00 O HETATM 0 HD23 MLE A 3 2.501 -0.964 -4.595 1.00 0.00 H new HETATM 0 HD22 MLE A 3 3.070 -2.623 -4.296 1.00 0.00 H new HETATM 0 HD21 MLE A 3 1.745 -2.330 -5.448 1.00 0.00 H new HETATM 0 HD13 MLE A 3 -0.836 -1.523 -2.825 1.00 0.00 H new HETATM 0 HD12 MLE A 3 0.116 -0.296 -3.694 1.00 0.00 H new HETATM 0 HD11 MLE A 3 -0.558 -1.688 -4.575 1.00 0.00 H new HETATM 0 HN3 MLE A 3 0.723 -3.031 0.608 1.00 0.00 H new HETATM 0 HN2 MLE A 3 -0.134 -2.932 -0.948 1.00 0.00 H new HETATM 0 HN1 MLE A 3 -0.139 -4.453 -0.026 1.00 0.00 H new HETATM 0 HG MLE A 3 0.884 -3.207 -3.285 1.00 0.00 H new HETATM 0 HB3 MLE A 3 1.022 -1.407 -1.294 1.00 0.00 H new HETATM 0 HB2 MLE A 3 2.430 -0.822 -2.159 1.00 0.00 H new HETATM 0 HA MLE A 3 3.273 -3.321 -2.237 1.00 0.00 H new HETATM 55 N MVA A 4 4.372 -1.417 -0.604 1.00 0.00 N HETATM 56 CN MVA A 4 5.013 -1.025 -1.921 1.00 0.00 C HETATM 57 CA MVA A 4 4.752 -0.470 0.527 1.00 0.00 C HETATM 58 CB MVA A 4 6.280 -0.566 0.831 1.00 0.00 C HETATM 59 CG1 MVA A 4 6.586 0.048 2.210 1.00 0.00 C HETATM 60 CG2 MVA A 4 6.706 -2.038 0.854 1.00 0.00 C HETATM 61 C MVA A 4 4.425 0.982 0.147 1.00 0.00 C HETATM 62 O MVA A 4 5.254 1.638 -0.453 1.00 0.00 O HETATM 0 HG23 MVA A 4 6.148 -2.566 1.628 1.00 0.00 H new HETATM 0 HG22 MVA A 4 6.500 -2.492 -0.115 1.00 0.00 H new HETATM 0 HG21 MVA A 4 7.773 -2.105 1.066 1.00 0.00 H new HETATM 0 HG13 MVA A 4 6.286 1.096 2.216 1.00 0.00 H new HETATM 0 HG12 MVA A 4 6.034 -0.492 2.979 1.00 0.00 H new HETATM 0 HG11 MVA A 4 7.655 -0.025 2.412 1.00 0.00 H new HETATM 0 HN3 MVA A 4 4.690 -0.021 -2.198 1.00 0.00 H new HETATM 0 HN2 MVA A 4 6.098 -1.042 -1.817 1.00 0.00 H new HETATM 0 HN1 MVA A 4 4.712 -1.730 -2.696 1.00 0.00 H new HETATM 0 HB MVA A 4 6.824 -0.025 0.057 1.00 0.00 H new HETATM 0 HA MVA A 4 4.180 -0.760 1.408 1.00 0.00 H new HETATM 74 N BMT A 5 3.255 1.487 0.481 1.00 0.00 N HETATM 75 CN BMT A 5 2.080 0.675 0.943 1.00 0.00 C HETATM 76 CA BMT A 5 3.094 2.989 0.586 1.00 0.00 C HETATM 77 C BMT A 5 2.619 3.388 1.986 1.00 0.00 C HETATM 78 O BMT A 5 1.640 2.877 2.491 1.00 0.00 O HETATM 79 CB BMT A 5 2.055 3.511 -0.467 1.00 0.00 C HETATM 80 OG1 BMT A 5 0.772 3.392 0.133 1.00 0.00 O HETATM 81 CG2 BMT A 5 1.958 2.647 -1.744 1.00 0.00 C HETATM 82 CD1 BMT A 5 3.141 2.981 -2.657 1.00 0.00 C HETATM 83 CD2 BMT A 5 0.668 3.000 -2.501 1.00 0.00 C HETATM 84 CE BMT A 5 0.592 4.512 -2.731 1.00 0.00 C HETATM 85 CZ BMT A 5 -0.122 5.331 -1.881 1.00 0.00 C HETATM 86 CH BMT A 5 -0.203 6.843 -2.102 1.00 0.00 C HETATM 0 HD23 BMT A 5 0.643 2.477 -3.457 1.00 0.00 H new HETATM 0 HD22 BMT A 5 -0.200 2.666 -1.932 1.00 0.00 H new HETATM 0 HD13 BMT A 5 3.108 4.038 -2.923 1.00 0.00 H new HETATM 0 HD12 BMT A 5 4.074 2.767 -2.136 1.00 0.00 H new HETATM 0 HD11 BMT A 5 3.084 2.377 -3.563 1.00 0.00 H new HETATM 0 HZ BMT A 5 -0.642 4.890 -1.030 1.00 0.00 H new HETATM 0 HN3 BMT A 5 1.880 0.889 1.993 1.00 0.00 H new HETATM 0 HN2 BMT A 5 1.204 0.931 0.347 1.00 0.00 H new HETATM 0 HN1 BMT A 5 2.302 -0.386 0.824 1.00 0.00 H new HETATM 0 HH3 BMT A 5 0.800 7.270 -2.070 1.00 0.00 H new HETATM 0 HH2 BMT A 5 -0.653 7.045 -3.074 1.00 0.00 H new HETATM 0 HH1 BMT A 5 -0.814 7.293 -1.319 1.00 0.00 H new HETATM 0 HG2 BMT A 5 1.962 1.592 -1.469 1.00 0.00 H new HETATM 0 HG1 BMT A 5 0.852 2.914 0.985 1.00 0.00 H new HETATM 0 HE BMT A 5 1.112 4.950 -3.583 1.00 0.00 H new HETATM 0 HB BMT A 5 2.368 4.518 -0.742 1.00 0.00 H new HETATM 0 HA BMT A 5 4.068 3.437 0.391 1.00 0.00 H new HETATM 104 N ABA A 6 3.342 4.306 2.577 1.00 0.00 N HETATM 105 CA ABA A 6 3.511 4.334 4.067 1.00 0.00 C HETATM 106 C ABA A 6 2.584 5.387 4.682 1.00 0.00 C HETATM 107 O ABA A 6 3.019 6.456 5.065 1.00 0.00 O HETATM 108 CB ABA A 6 4.966 4.675 4.397 1.00 0.00 C HETATM 109 CG ABA A 6 5.883 3.669 3.695 1.00 0.00 C HETATM 0 HG3 ABA A 6 5.727 3.725 2.618 1.00 0.00 H new HETATM 0 HG2 ABA A 6 5.653 2.662 4.043 1.00 0.00 H new HETATM 0 HG1 ABA A 6 6.923 3.903 3.924 1.00 0.00 H new HETATM 0 HB3 ABA A 6 5.126 4.642 5.475 1.00 0.00 H new HETATM 0 HB2 ABA A 6 5.199 5.689 4.071 1.00 0.00 H new HETATM 0 HA ABA A 6 3.256 3.358 4.479 1.00 0.00 H new HETATM 117 N SAR A 7 1.321 5.059 4.761 1.00 0.00 N HETATM 118 CA SAR A 7 0.291 5.738 3.912 1.00 0.00 C HETATM 119 C SAR A 7 -0.724 4.704 3.424 1.00 0.00 C HETATM 120 O SAR A 7 -0.501 3.516 3.530 1.00 0.00 O HETATM 121 CN SAR A 7 0.877 3.999 5.711 1.00 0.00 C HETATM 0 HN3 SAR A 7 0.167 4.422 6.422 1.00 0.00 H new HETATM 0 HN2 SAR A 7 0.398 3.191 5.157 1.00 0.00 H new HETATM 0 HN1 SAR A 7 1.740 3.608 6.249 1.00 0.00 H new HETATM 0 HA3 SAR A 7 -0.213 6.517 4.485 1.00 0.00 H new HETATM 0 HA2 SAR A 7 0.768 6.226 3.062 1.00 0.00 H new HETATM 127 N MLE A 8 -1.828 5.176 2.895 1.00 0.00 N HETATM 128 CN MLE A 8 -1.813 5.713 1.485 1.00 0.00 C HETATM 129 CA MLE A 8 -3.120 4.514 3.291 1.00 0.00 C HETATM 130 CB MLE A 8 -4.328 5.445 3.016 1.00 0.00 C HETATM 131 CG MLE A 8 -4.331 6.762 3.908 1.00 0.00 C HETATM 132 CD1 MLE A 8 -5.288 6.593 5.097 1.00 0.00 C HETATM 133 CD2 MLE A 8 -2.943 7.140 4.459 1.00 0.00 C HETATM 134 C MLE A 8 -3.297 3.229 2.479 1.00 0.00 C HETATM 135 O MLE A 8 -3.864 3.235 1.405 1.00 0.00 O HETATM 0 HD23 MLE A 8 -2.565 6.328 5.081 1.00 0.00 H new HETATM 0 HD22 MLE A 8 -2.257 7.312 3.630 1.00 0.00 H new HETATM 0 HD21 MLE A 8 -3.024 8.048 5.057 1.00 0.00 H new HETATM 0 HD13 MLE A 8 -6.297 6.409 4.728 1.00 0.00 H new HETATM 0 HD12 MLE A 8 -4.965 5.749 5.707 1.00 0.00 H new HETATM 0 HD11 MLE A 8 -5.282 7.501 5.701 1.00 0.00 H new HETATM 0 HN3 MLE A 8 -1.981 4.896 0.783 1.00 0.00 H new HETATM 0 HN2 MLE A 8 -2.601 6.458 1.371 1.00 0.00 H new HETATM 0 HN1 MLE A 8 -0.846 6.173 1.281 1.00 0.00 H new HETATM 0 HG MLE A 8 -4.655 7.565 3.246 1.00 0.00 H new HETATM 0 HB3 MLE A 8 -4.326 5.729 1.964 1.00 0.00 H new HETATM 0 HB2 MLE A 8 -5.250 4.893 3.195 1.00 0.00 H new HETATM 0 HA MLE A 8 -3.080 4.293 4.358 1.00 0.00 H new ATOM 149 N VAL A 9 -2.800 2.153 3.025 1.00 0.00 N ATOM 150 CA VAL A 9 -2.314 1.041 2.158 1.00 0.00 C ATOM 151 C VAL A 9 -3.516 0.552 1.313 1.00 0.00 C ATOM 152 O VAL A 9 -4.606 0.515 1.847 1.00 0.00 O ATOM 153 CB VAL A 9 -1.771 -0.070 3.087 1.00 0.00 C ATOM 154 CG1 VAL A 9 -1.314 -1.297 2.282 1.00 0.00 C ATOM 155 CG2 VAL A 9 -0.561 0.498 3.843 1.00 0.00 C ATOM 0 H VAL A 9 -2.709 1.995 4.029 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.516 1.348 1.482 1.00 0.00 H new ATOM 0 HB VAL A 9 -2.562 -0.382 3.768 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -0.938 -2.060 2.964 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -2.157 -1.697 1.719 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -0.523 -1.005 1.592 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -0.156 -0.265 4.508 1.00 0.00 H new ATOM 0 HG22 VAL A 9 0.205 0.801 3.129 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.872 1.362 4.430 1.00 0.00 H new HETATM 165 N MLE A 10 -3.347 0.189 0.054 1.00 0.00 N HETATM 166 CN MLE A 10 -2.053 0.313 -0.706 1.00 0.00 C HETATM 167 CA MLE A 10 -4.485 -0.494 -0.687 1.00 0.00 C HETATM 168 CB MLE A 10 -4.847 0.297 -1.971 1.00 0.00 C HETATM 169 CG MLE A 10 -4.908 1.800 -1.661 1.00 0.00 C HETATM 170 CD1 MLE A 10 -5.134 2.545 -2.977 1.00 0.00 C HETATM 171 CD2 MLE A 10 -6.096 2.071 -0.728 1.00 0.00 C HETATM 172 C MLE A 10 -4.095 -1.920 -1.085 1.00 0.00 C HETATM 173 O MLE A 10 -2.934 -2.282 -1.093 1.00 0.00 O HETATM 0 HD23 MLE A 10 -7.020 1.759 -1.215 1.00 0.00 H new HETATM 0 HD22 MLE A 10 -5.967 1.510 0.198 1.00 0.00 H new HETATM 0 HD21 MLE A 10 -6.146 3.136 -0.503 1.00 0.00 H new HETATM 0 HD13 MLE A 10 -4.311 2.335 -3.660 1.00 0.00 H new HETATM 0 HD12 MLE A 10 -6.071 2.215 -3.426 1.00 0.00 H new HETATM 0 HD11 MLE A 10 -5.181 3.617 -2.785 1.00 0.00 H new HETATM 0 HN3 MLE A 10 -1.691 -0.680 -0.972 1.00 0.00 H new HETATM 0 HN2 MLE A 10 -2.218 0.894 -1.613 1.00 0.00 H new HETATM 0 HN1 MLE A 10 -1.312 0.815 -0.084 1.00 0.00 H new HETATM 0 HG MLE A 10 -3.984 2.130 -1.185 1.00 0.00 H new HETATM 0 HB3 MLE A 10 -4.105 0.107 -2.747 1.00 0.00 H new HETATM 0 HB2 MLE A 10 -5.808 -0.042 -2.359 1.00 0.00 H new HETATM 0 HA MLE A 10 -5.344 -0.525 -0.017 1.00 0.00 H new ATOM 187 N ALA A 11 -5.091 -2.700 -1.408 1.00 0.00 N ATOM 188 CA ALA A 11 -4.835 -4.108 -1.829 1.00 0.00 C ATOM 189 C ALA A 11 -3.740 -4.192 -2.888 1.00 0.00 C ATOM 190 O ALA A 11 -3.217 -3.197 -3.348 1.00 0.00 O ATOM 191 CB ALA A 11 -6.131 -4.697 -2.384 1.00 0.00 C ATOM 0 H ALA A 11 -6.073 -2.423 -1.399 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.496 -4.672 -0.960 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.958 -5.727 -2.696 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.900 -4.676 -1.612 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.460 -4.109 -3.241 1.00 0.00 H new TER 197 ALA A 11