USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl -171:sc= -0.845 (180deg=-0.89) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.629 0.770 -0.307 1.00 0.00 N ATOM 2 CA PHE A 1 2.253 0.406 -1.574 1.00 0.00 C ATOM 3 C PHE A 1 1.263 -0.324 -2.477 1.00 0.00 C ATOM 4 O PHE A 1 0.604 -1.274 -2.055 1.00 0.00 O ATOM 5 CB PHE A 1 3.480 -0.474 -1.328 1.00 0.00 C ATOM 6 CG PHE A 1 4.486 -0.424 -2.442 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.237 -1.062 -3.647 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.681 0.259 -2.285 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.160 -1.018 -4.674 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.608 0.307 -3.309 1.00 0.00 C ATOM 11 CZ PHE A 1 6.348 -0.334 -4.505 1.00 0.00 C ATOM 0 H1 PHE A 1 2.321 1.265 0.291 1.00 0.00 H new ATOM 0 H2 PHE A 1 0.817 1.394 -0.487 1.00 0.00 H new ATOM 0 H3 PHE A 1 1.304 -0.090 0.179 1.00 0.00 H new ATOM 0 HA PHE A 1 2.566 1.323 -2.073 1.00 0.00 H new ATOM 0 HB2 PHE A 1 3.961 -0.162 -0.401 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.156 -1.505 -1.188 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.311 -1.600 -3.785 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.891 0.760 -1.351 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.953 -1.518 -5.608 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.535 0.845 -3.174 1.00 0.00 H new ATOM 0 HZ PHE A 1 7.072 -0.300 -5.306 1.00 0.00 H new ATOM 21 N ARG A 2 1.164 0.128 -3.723 1.00 0.00 N ATOM 22 CA ARG A 2 0.254 -0.479 -4.687 1.00 0.00 C ATOM 23 C ARG A 2 0.927 -1.642 -5.411 1.00 0.00 C ATOM 24 O ARG A 2 1.101 -1.609 -6.630 1.00 0.00 O ATOM 25 CB ARG A 2 -0.219 0.563 -5.701 1.00 0.00 C ATOM 26 CG ARG A 2 -0.282 1.974 -5.140 1.00 0.00 C ATOM 27 CD ARG A 2 -0.878 2.947 -6.146 1.00 0.00 C ATOM 28 NE ARG A 2 -2.325 2.792 -6.265 1.00 0.00 N ATOM 29 CZ ARG A 2 -3.194 3.315 -5.406 1.00 0.00 C ATOM 30 NH1 ARG A 2 -2.763 4.023 -4.371 1.00 0.00 N ATOM 31 NH2 ARG A 2 -4.496 3.131 -5.582 1.00 0.00 N ATOM 0 H ARG A 2 1.703 0.913 -4.089 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.609 -0.863 -4.143 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.452 0.552 -6.560 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.207 0.281 -6.065 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.881 1.978 -4.229 1.00 0.00 H new ATOM 0 HG3 ARG A 2 0.720 2.302 -4.864 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.646 3.968 -5.844 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -0.415 2.790 -7.120 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.689 2.253 -7.051 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -1.763 4.167 -4.233 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -3.432 4.423 -3.713 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -4.831 2.588 -6.377 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.162 3.533 -4.922 1.00 0.00 H new ATOM 45 N ILE A 3 1.302 -2.667 -4.654 1.00 0.00 N ATOM 46 CA ILE A 3 1.955 -3.839 -5.224 1.00 0.00 C ATOM 47 C ILE A 3 1.167 -4.384 -6.410 1.00 0.00 C ATOM 48 O ILE A 3 1.730 -4.653 -7.471 1.00 0.00 O ATOM 49 CB ILE A 3 2.122 -4.955 -4.176 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.797 -4.407 -2.918 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.927 -6.109 -4.756 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.832 -4.131 -1.786 1.00 0.00 C ATOM 0 H ILE A 3 1.165 -2.710 -3.644 1.00 0.00 H new ATOM 0 HA ILE A 3 2.941 -3.519 -5.562 1.00 0.00 H new ATOM 0 HB ILE A 3 1.135 -5.327 -3.902 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.548 -5.120 -2.579 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.323 -3.486 -3.169 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.037 -6.890 -4.004 1.00 0.00 H new ATOM 0 HG22 ILE A 3 2.409 -6.513 -5.626 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.913 -5.751 -5.054 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.380 -3.745 -0.927 1.00 0.00 H new ATOM 0 HD12 ILE A 3 1.095 -3.395 -2.107 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.324 -5.054 -1.507 1.00 0.00 H new ATOM 64 N MET A 4 -0.140 -4.542 -6.223 1.00 0.00 N ATOM 65 CA MET A 4 -1.006 -5.053 -7.280 1.00 0.00 C ATOM 66 C MET A 4 -0.845 -4.235 -8.557 1.00 0.00 C ATOM 67 O MET A 4 -0.843 -4.782 -9.660 1.00 0.00 O ATOM 68 CB MET A 4 -2.467 -5.030 -6.826 1.00 0.00 C ATOM 69 CG MET A 4 -2.700 -5.722 -5.493 1.00 0.00 C ATOM 70 SD MET A 4 -3.785 -7.155 -5.636 1.00 0.00 S ATOM 71 CE MET A 4 -2.862 -8.165 -6.793 1.00 0.00 C ATOM 0 H MET A 4 -0.622 -4.324 -5.351 1.00 0.00 H new ATOM 0 HA MET A 4 -0.714 -6.082 -7.490 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.800 -3.995 -6.752 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.083 -5.509 -7.587 1.00 0.00 H new ATOM 0 HG2 MET A 4 -1.742 -6.036 -5.079 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.134 -5.011 -4.790 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.474 -9.011 -7.106 1.00 0.00 H new ATOM 0 HE2 MET A 4 -2.595 -7.568 -7.665 1.00 0.00 H new ATOM 0 HE3 MET A 4 -1.955 -8.532 -6.313 1.00 0.00 H new ATOM 81 N ARG A 5 -0.711 -2.922 -8.401 1.00 0.00 N ATOM 82 CA ARG A 5 -0.551 -2.029 -9.542 1.00 0.00 C ATOM 83 C ARG A 5 0.621 -2.467 -10.416 1.00 0.00 C ATOM 84 O ARG A 5 0.577 -2.342 -11.640 1.00 0.00 O ATOM 85 CB ARG A 5 -0.336 -0.591 -9.066 1.00 0.00 C ATOM 86 CG ARG A 5 -1.386 0.383 -9.576 1.00 0.00 C ATOM 87 CD ARG A 5 -2.761 0.067 -9.009 1.00 0.00 C ATOM 88 NE ARG A 5 -3.600 -0.643 -9.970 1.00 0.00 N ATOM 89 CZ ARG A 5 -4.080 -0.089 -11.078 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.804 1.177 -11.363 1.00 0.00 N ATOM 91 NH2 ARG A 5 -4.836 -0.800 -11.904 1.00 0.00 N ATOM 0 H ARG A 5 -0.710 -2.453 -7.495 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.463 -2.075 -10.137 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -0.336 -0.574 -7.976 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.648 -0.253 -9.390 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -1.104 1.400 -9.303 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.422 0.343 -10.665 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.651 -0.537 -8.108 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -3.253 0.994 -8.714 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.830 -1.618 -9.780 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.222 1.727 -10.731 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -4.174 1.600 -12.214 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.050 -1.774 -11.689 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.204 -0.373 -12.754 1.00 0.00 H new ATOM 105 N ILE A 6 1.668 -2.981 -9.778 1.00 0.00 N ATOM 106 CA ILE A 6 2.851 -3.438 -10.496 1.00 0.00 C ATOM 107 C ILE A 6 2.609 -4.796 -11.145 1.00 0.00 C ATOM 108 O ILE A 6 2.931 -5.004 -12.316 1.00 0.00 O ATOM 109 CB ILE A 6 4.072 -3.537 -9.564 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.337 -2.189 -8.889 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.297 -3.995 -10.342 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.581 -2.178 -8.030 1.00 0.00 C ATOM 0 H ILE A 6 1.720 -3.091 -8.765 1.00 0.00 H new ATOM 0 HA ILE A 6 3.055 -2.699 -11.271 1.00 0.00 H new ATOM 0 HB ILE A 6 3.860 -4.275 -8.790 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.428 -1.420 -9.656 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.477 -1.925 -8.273 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.152 -4.060 -9.669 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.105 -4.974 -10.780 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.513 -3.279 -11.135 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.706 -1.192 -7.583 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.485 -2.924 -7.241 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.450 -2.410 -8.645 1.00 0.00 H new ATOM 124 N LEU A 7 2.038 -5.719 -10.378 1.00 0.00 N ATOM 125 CA LEU A 7 1.750 -7.059 -10.879 1.00 0.00 C ATOM 126 C LEU A 7 0.950 -6.995 -12.176 1.00 0.00 C ATOM 127 O LEU A 7 1.123 -7.830 -13.064 1.00 0.00 O ATOM 128 CB LEU A 7 0.979 -7.861 -9.829 1.00 0.00 C ATOM 129 CG LEU A 7 1.526 -7.800 -8.403 1.00 0.00 C ATOM 130 CD1 LEU A 7 0.904 -8.893 -7.546 1.00 0.00 C ATOM 131 CD2 LEU A 7 3.042 -7.921 -8.407 1.00 0.00 C ATOM 0 H LEU A 7 1.765 -5.564 -9.407 1.00 0.00 H new ATOM 0 HA LEU A 7 2.698 -7.556 -11.084 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.052 -7.508 -9.817 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.955 -8.904 -10.143 1.00 0.00 H new ATOM 0 HG LEU A 7 1.260 -6.834 -7.974 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.305 -8.834 -6.534 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.178 -8.761 -7.516 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.138 -9.868 -7.973 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.413 -7.875 -7.383 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.330 -8.872 -8.856 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.471 -7.103 -8.985 1.00 0.00 H new ATOM 143 N ARG A 8 0.077 -5.999 -12.279 1.00 0.00 N ATOM 144 CA ARG A 8 -0.749 -5.826 -13.468 1.00 0.00 C ATOM 145 C ARG A 8 0.109 -5.821 -14.729 1.00 0.00 C ATOM 146 O ARG A 8 -0.352 -6.195 -15.808 1.00 0.00 O ATOM 147 CB ARG A 8 -1.547 -4.524 -13.376 1.00 0.00 C ATOM 148 CG ARG A 8 -2.526 -4.491 -12.213 1.00 0.00 C ATOM 149 CD ARG A 8 -3.959 -4.675 -12.687 1.00 0.00 C ATOM 150 NE ARG A 8 -4.821 -5.202 -11.632 1.00 0.00 N ATOM 151 CZ ARG A 8 -6.135 -5.345 -11.759 1.00 0.00 C ATOM 152 NH1 ARG A 8 -6.736 -5.002 -12.890 1.00 0.00 N ATOM 153 NH2 ARG A 8 -6.851 -5.832 -10.754 1.00 0.00 N ATOM 0 H ARG A 8 -0.077 -5.299 -11.553 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.442 -6.665 -13.524 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.853 -3.689 -13.280 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.096 -4.377 -14.306 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.273 -5.276 -11.501 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.435 -3.541 -11.686 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.352 -3.719 -13.033 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -3.974 -5.353 -13.540 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.390 -5.475 -10.749 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.189 -4.627 -13.665 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.745 -5.113 -12.985 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.392 -6.097 -9.882 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.860 -5.941 -10.853 1.00 0.00 H new ATOM 167 N VAL A 9 1.360 -5.395 -14.586 1.00 0.00 N ATOM 168 CA VAL A 9 2.283 -5.341 -15.714 1.00 0.00 C ATOM 169 C VAL A 9 2.454 -6.716 -16.350 1.00 0.00 C ATOM 170 O VAL A 9 2.577 -6.838 -17.569 1.00 0.00 O ATOM 171 CB VAL A 9 3.664 -4.811 -15.284 1.00 0.00 C ATOM 172 CG1 VAL A 9 4.621 -4.794 -16.466 1.00 0.00 C ATOM 173 CG2 VAL A 9 3.535 -3.425 -14.672 1.00 0.00 C ATOM 0 H VAL A 9 1.758 -5.082 -13.700 1.00 0.00 H new ATOM 0 HA VAL A 9 1.851 -4.657 -16.445 1.00 0.00 H new ATOM 0 HB VAL A 9 4.072 -5.481 -14.527 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.591 -4.417 -16.143 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.736 -5.806 -16.855 1.00 0.00 H new ATOM 0 HG13 VAL A 9 4.222 -4.148 -17.248 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.520 -3.066 -14.374 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.106 -2.742 -15.405 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.886 -3.472 -13.798 1.00 0.00 H new