USER MOD reduce.3.24.130724 H: found=0, std=0, add=101, rem=0, adj=2 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+ 133:sc= 0.0112 (180deg=0) USER MOD Single : A 4 MET CE :methyl 134:sc= -0.0892 (180deg=-0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 1.646 -0.798 0.421 1.00 0.00 N ATOM 2 CA PHE A 1 2.343 -0.668 -0.854 1.00 0.00 C ATOM 3 C PHE A 1 1.433 -1.059 -2.014 1.00 0.00 C ATOM 4 O PHE A 1 0.679 -2.028 -1.926 1.00 0.00 O ATOM 5 CB PHE A 1 3.602 -1.538 -0.862 1.00 0.00 C ATOM 6 CG PHE A 1 4.536 -1.229 -1.997 1.00 0.00 C ATOM 7 CD1 PHE A 1 4.232 -1.625 -3.289 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.719 -0.544 -1.771 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.090 -1.343 -4.336 1.00 0.00 C ATOM 10 CE2 PHE A 1 6.580 -0.258 -2.813 1.00 0.00 C ATOM 11 CZ PHE A 1 6.266 -0.659 -4.097 1.00 0.00 C ATOM 0 H1 PHE A 1 2.253 -1.302 1.099 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.423 0.147 0.792 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.765 -1.332 0.282 1.00 0.00 H new ATOM 0 HA PHE A 1 2.631 0.376 -0.978 1.00 0.00 H new ATOM 0 HB2 PHE A 1 4.132 -1.405 0.081 1.00 0.00 H new ATOM 0 HB3 PHE A 1 3.309 -2.586 -0.918 1.00 0.00 H new ATOM 0 HD1 PHE A 1 3.314 -2.160 -3.481 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.971 -0.230 -0.769 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.841 -1.657 -5.339 1.00 0.00 H new ATOM 0 HE2 PHE A 1 7.498 0.279 -2.624 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.939 -0.438 -4.913 1.00 0.00 H new ATOM 21 N ARG A 2 1.509 -0.298 -3.101 1.00 0.00 N ATOM 22 CA ARG A 2 0.692 -0.563 -4.278 1.00 0.00 C ATOM 23 C ARG A 2 1.303 -1.676 -5.125 1.00 0.00 C ATOM 24 O ARG A 2 1.784 -1.433 -6.232 1.00 0.00 O ATOM 25 CB ARG A 2 0.541 0.707 -5.118 1.00 0.00 C ATOM 26 CG ARG A 2 1.864 1.379 -5.449 1.00 0.00 C ATOM 27 CD ARG A 2 1.743 2.273 -6.673 1.00 0.00 C ATOM 28 NE ARG A 2 1.204 3.588 -6.339 1.00 0.00 N ATOM 29 CZ ARG A 2 1.324 4.653 -7.124 1.00 0.00 C ATOM 30 NH1 ARG A 2 1.961 4.557 -8.284 1.00 0.00 N ATOM 31 NH2 ARG A 2 0.807 5.816 -6.751 1.00 0.00 N ATOM 0 H ARG A 2 2.129 0.507 -3.190 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.293 -0.886 -3.940 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.027 0.459 -6.047 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -0.092 1.414 -4.582 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.196 1.971 -4.596 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.625 0.619 -5.626 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.723 2.390 -7.135 1.00 0.00 H new ATOM 0 HD3 ARG A 2 1.099 1.794 -7.410 1.00 0.00 H new ATOM 0 HE ARG A 2 0.708 3.695 -5.454 1.00 0.00 H new ATOM 0 HH11 ARG A 2 2.360 3.664 -8.575 1.00 0.00 H new ATOM 0 HH12 ARG A 2 2.052 5.376 -8.885 1.00 0.00 H new ATOM 0 HH21 ARG A 2 0.316 5.894 -5.860 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.900 6.633 -7.355 1.00 0.00 H new ATOM 45 N ILE A 3 1.279 -2.895 -4.597 1.00 0.00 N ATOM 46 CA ILE A 3 1.830 -4.044 -5.305 1.00 0.00 C ATOM 47 C ILE A 3 1.034 -4.344 -6.570 1.00 0.00 C ATOM 48 O ILE A 3 1.603 -4.518 -7.647 1.00 0.00 O ATOM 49 CB ILE A 3 1.847 -5.299 -4.412 1.00 0.00 C ATOM 50 CG1 ILE A 3 2.552 -5.001 -3.088 1.00 0.00 C ATOM 51 CG2 ILE A 3 2.529 -6.452 -5.133 1.00 0.00 C ATOM 52 CD1 ILE A 3 1.600 -4.767 -1.936 1.00 0.00 C ATOM 0 H ILE A 3 0.884 -3.112 -3.682 1.00 0.00 H new ATOM 0 HA ILE A 3 2.854 -3.787 -5.576 1.00 0.00 H new ATOM 0 HB ILE A 3 0.818 -5.587 -4.197 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.211 -5.834 -2.841 1.00 0.00 H new ATOM 0 HG13 ILE A 3 3.183 -4.121 -3.212 1.00 0.00 H new ATOM 0 HG21 ILE A 3 2.533 -7.332 -4.490 1.00 0.00 H new ATOM 0 HG22 ILE A 3 1.988 -6.677 -6.052 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.555 -6.174 -5.375 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.169 -4.562 -1.029 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.958 -3.916 -2.162 1.00 0.00 H new ATOM 0 HD13 ILE A 3 0.986 -5.655 -1.785 1.00 0.00 H new ATOM 64 N MET A 4 -0.287 -4.402 -6.432 1.00 0.00 N ATOM 65 CA MET A 4 -1.162 -4.678 -7.565 1.00 0.00 C ATOM 66 C MET A 4 -0.848 -3.749 -8.733 1.00 0.00 C ATOM 67 O MET A 4 -0.896 -4.157 -9.894 1.00 0.00 O ATOM 68 CB MET A 4 -2.628 -4.522 -7.154 1.00 0.00 C ATOM 69 CG MET A 4 -2.995 -5.305 -5.904 1.00 0.00 C ATOM 70 SD MET A 4 -4.323 -6.491 -6.192 1.00 0.00 S ATOM 71 CE MET A 4 -3.546 -7.588 -7.376 1.00 0.00 C ATOM 0 H MET A 4 -0.774 -4.262 -5.547 1.00 0.00 H new ATOM 0 HA MET A 4 -0.989 -5.706 -7.884 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.839 -3.466 -6.986 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.264 -4.848 -7.977 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.114 -5.833 -5.539 1.00 0.00 H new ATOM 0 HG3 MET A 4 -3.297 -4.610 -5.120 1.00 0.00 H new ATOM 0 HE1 MET A 4 -3.729 -8.623 -7.088 1.00 0.00 H new ATOM 0 HE2 MET A 4 -3.963 -7.408 -8.367 1.00 0.00 H new ATOM 0 HE3 MET A 4 -2.472 -7.401 -7.395 1.00 0.00 H new ATOM 81 N ARG A 5 -0.526 -2.498 -8.419 1.00 0.00 N ATOM 82 CA ARG A 5 -0.206 -1.511 -9.444 1.00 0.00 C ATOM 83 C ARG A 5 0.954 -1.987 -10.313 1.00 0.00 C ATOM 84 O ARG A 5 1.035 -1.652 -11.495 1.00 0.00 O ATOM 85 CB ARG A 5 0.143 -0.169 -8.798 1.00 0.00 C ATOM 86 CG ARG A 5 -1.036 0.784 -8.697 1.00 0.00 C ATOM 87 CD ARG A 5 -2.016 0.346 -7.620 1.00 0.00 C ATOM 88 NE ARG A 5 -3.401 0.617 -7.996 1.00 0.00 N ATOM 89 CZ ARG A 5 -3.954 1.824 -7.944 1.00 0.00 C ATOM 90 NH1 ARG A 5 -3.244 2.865 -7.533 1.00 0.00 N ATOM 91 NH2 ARG A 5 -5.220 1.990 -8.303 1.00 0.00 N ATOM 0 H ARG A 5 -0.480 -2.144 -7.463 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.084 -1.384 -10.078 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.540 -0.349 -7.799 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.936 0.307 -9.375 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.675 1.788 -8.475 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -1.548 0.834 -9.658 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -1.894 -0.721 -7.431 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.786 0.863 -6.689 1.00 0.00 H new ATOM 0 HE ARG A 5 -3.975 -0.163 -8.316 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -2.270 2.741 -7.256 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.671 3.790 -7.494 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -5.769 1.191 -8.619 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.644 2.917 -8.263 1.00 0.00 H new ATOM 105 N ILE A 6 1.849 -2.769 -9.719 1.00 0.00 N ATOM 106 CA ILE A 6 3.004 -3.291 -10.439 1.00 0.00 C ATOM 107 C ILE A 6 2.660 -4.587 -11.165 1.00 0.00 C ATOM 108 O ILE A 6 3.082 -4.807 -12.301 1.00 0.00 O ATOM 109 CB ILE A 6 4.191 -3.547 -9.491 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.429 -2.328 -8.597 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.444 -3.878 -10.288 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.621 -2.476 -7.678 1.00 0.00 C ATOM 0 H ILE A 6 1.797 -3.055 -8.741 1.00 0.00 H new ATOM 0 HA ILE A 6 3.289 -2.533 -11.168 1.00 0.00 H new ATOM 0 HB ILE A 6 3.952 -4.400 -8.856 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.572 -1.449 -9.226 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.537 -2.149 -7.996 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.274 -4.056 -9.604 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.269 -4.772 -10.887 1.00 0.00 H new ATOM 0 HG23 ILE A 6 5.688 -3.043 -10.945 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.729 -1.575 -7.074 1.00 0.00 H new ATOM 0 HD12 ILE A 6 5.472 -3.335 -7.024 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.522 -2.625 -8.272 1.00 0.00 H new ATOM 124 N LEU A 7 1.889 -5.443 -10.503 1.00 0.00 N ATOM 125 CA LEU A 7 1.485 -6.718 -11.085 1.00 0.00 C ATOM 126 C LEU A 7 0.690 -6.502 -12.369 1.00 0.00 C ATOM 127 O LEU A 7 0.911 -7.186 -13.369 1.00 0.00 O ATOM 128 CB LEU A 7 0.650 -7.517 -10.083 1.00 0.00 C ATOM 129 CG LEU A 7 1.212 -7.610 -8.664 1.00 0.00 C ATOM 130 CD1 LEU A 7 0.511 -8.711 -7.884 1.00 0.00 C ATOM 131 CD2 LEU A 7 2.714 -7.851 -8.700 1.00 0.00 C ATOM 0 H LEU A 7 1.531 -5.277 -9.562 1.00 0.00 H new ATOM 0 HA LEU A 7 2.386 -7.281 -11.327 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.343 -7.071 -10.030 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.525 -8.528 -10.470 1.00 0.00 H new ATOM 0 HG LEU A 7 1.029 -6.662 -8.158 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.924 -8.763 -6.877 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.556 -8.495 -7.828 1.00 0.00 H new ATOM 0 HD13 LEU A 7 0.662 -9.666 -8.387 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.097 -7.914 -7.681 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.920 -8.784 -9.224 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.202 -7.027 -9.220 1.00 0.00 H new ATOM 143 N ARG A 8 -0.233 -5.547 -12.335 1.00 0.00 N ATOM 144 CA ARG A 8 -1.059 -5.241 -13.496 1.00 0.00 C ATOM 145 C ARG A 8 -0.193 -4.913 -14.709 1.00 0.00 C ATOM 146 O ARG A 8 -0.619 -5.079 -15.852 1.00 0.00 O ATOM 147 CB ARG A 8 -1.992 -4.068 -13.190 1.00 0.00 C ATOM 148 CG ARG A 8 -1.261 -2.794 -12.800 1.00 0.00 C ATOM 149 CD ARG A 8 -2.058 -1.556 -13.181 1.00 0.00 C ATOM 150 NE ARG A 8 -2.811 -1.020 -12.049 1.00 0.00 N ATOM 151 CZ ARG A 8 -3.623 0.027 -12.137 1.00 0.00 C ATOM 152 NH1 ARG A 8 -3.787 0.648 -13.297 1.00 0.00 N ATOM 153 NH2 ARG A 8 -4.274 0.455 -11.063 1.00 0.00 N ATOM 0 H ARG A 8 -0.428 -4.972 -11.516 1.00 0.00 H new ATOM 0 HA ARG A 8 -1.658 -6.122 -13.726 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -2.610 -3.869 -14.065 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.666 -4.352 -12.382 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.077 -2.793 -11.726 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.288 -2.767 -13.290 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.380 -0.791 -13.560 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.746 -1.802 -13.990 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.707 -1.475 -11.142 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.289 0.322 -14.125 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.411 1.452 -13.361 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -4.151 -0.020 -10.169 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.898 1.259 -11.131 1.00 0.00 H new ATOM 167 N VAL A 9 1.024 -4.446 -14.451 1.00 0.00 N ATOM 168 CA VAL A 9 1.951 -4.095 -15.521 1.00 0.00 C ATOM 169 C VAL A 9 2.215 -5.288 -16.432 1.00 0.00 C ATOM 170 O VAL A 9 2.381 -5.134 -17.643 1.00 0.00 O ATOM 171 CB VAL A 9 3.291 -3.586 -14.958 1.00 0.00 C ATOM 172 CG1 VAL A 9 4.214 -3.151 -16.086 1.00 0.00 C ATOM 173 CG2 VAL A 9 3.059 -2.446 -13.978 1.00 0.00 C ATOM 0 H VAL A 9 1.391 -4.302 -13.510 1.00 0.00 H new ATOM 0 HA VAL A 9 1.482 -3.298 -16.098 1.00 0.00 H new ATOM 0 HB VAL A 9 3.773 -4.403 -14.421 1.00 0.00 H new ATOM 0 HG11 VAL A 9 5.156 -2.794 -15.669 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.407 -3.997 -16.745 1.00 0.00 H new ATOM 0 HG13 VAL A 9 3.742 -2.349 -16.654 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.017 -2.099 -13.590 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.555 -1.625 -14.488 1.00 0.00 H new ATOM 0 HG23 VAL A 9 2.439 -2.796 -13.153 1.00 0.00 H new