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+ -105:sc= 0.0144 (180deg=0) USER MOD Single : A 4 MET CE :methyl 157:sc= -0.0408 (180deg=-0.324) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 0.199 -1.020 -0.108 1.00 0.00 N ATOM 2 CA PHE A 1 1.196 -1.072 -1.171 1.00 0.00 C ATOM 3 C PHE A 1 0.530 -1.229 -2.535 1.00 0.00 C ATOM 4 O PHE A 1 -0.466 -1.940 -2.673 1.00 0.00 O ATOM 5 CB PHE A 1 2.169 -2.228 -0.930 1.00 0.00 C ATOM 6 CG PHE A 1 3.394 -2.171 -1.798 1.00 0.00 C ATOM 7 CD1 PHE A 1 3.335 -2.554 -3.128 1.00 0.00 C ATOM 8 CD2 PHE A 1 4.604 -1.735 -1.283 1.00 0.00 C ATOM 9 CE1 PHE A 1 4.460 -2.502 -3.929 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.732 -1.681 -2.080 1.00 0.00 C ATOM 11 CZ PHE A 1 5.660 -2.066 -3.404 1.00 0.00 C ATOM 0 H1 PHE A 1 0.103 -0.041 0.230 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.716 -1.352 -0.474 1.00 0.00 H new ATOM 0 H3 PHE A 1 0.499 -1.630 0.679 1.00 0.00 H new ATOM 0 HA PHE A 1 1.749 -0.133 -1.163 1.00 0.00 H new ATOM 0 HB2 PHE A 1 2.474 -2.223 0.116 1.00 0.00 H new ATOM 0 HB3 PHE A 1 1.652 -3.171 -1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 1 2.399 -2.897 -3.544 1.00 0.00 H new ATOM 0 HD2 PHE A 1 4.667 -1.434 -0.248 1.00 0.00 H new ATOM 0 HE1 PHE A 1 4.400 -2.802 -4.965 1.00 0.00 H new ATOM 0 HE2 PHE A 1 6.669 -1.338 -1.667 1.00 0.00 H new ATOM 0 HZ PHE A 1 6.541 -2.026 -4.028 1.00 0.00 H new ATOM 21 N ARG A 2 1.086 -0.560 -3.539 1.00 0.00 N ATOM 22 CA ARG A 2 0.546 -0.624 -4.892 1.00 0.00 C ATOM 23 C ARG A 2 1.025 -1.882 -5.610 1.00 0.00 C ATOM 24 O ARG A 2 1.793 -1.806 -6.569 1.00 0.00 O ATOM 25 CB ARG A 2 0.956 0.617 -5.686 1.00 0.00 C ATOM 26 CG ARG A 2 2.459 0.840 -5.736 1.00 0.00 C ATOM 27 CD ARG A 2 2.812 2.303 -5.522 1.00 0.00 C ATOM 28 NE ARG A 2 2.171 3.171 -6.507 1.00 0.00 N ATOM 29 CZ ARG A 2 2.642 3.364 -7.733 1.00 0.00 C ATOM 30 NH1 ARG A 2 3.753 2.754 -8.125 1.00 0.00 N ATOM 31 NH2 ARG A 2 2.002 4.169 -8.572 1.00 0.00 N ATOM 0 H ARG A 2 1.910 0.033 -3.441 1.00 0.00 H new ATOM 0 HA ARG A 2 -0.541 -0.659 -4.821 1.00 0.00 H new ATOM 0 HB2 ARG A 2 0.576 0.528 -6.704 1.00 0.00 H new ATOM 0 HB3 ARG A 2 0.482 1.493 -5.244 1.00 0.00 H new ATOM 0 HG2 ARG A 2 2.944 0.232 -4.972 1.00 0.00 H new ATOM 0 HG3 ARG A 2 2.845 0.509 -6.700 1.00 0.00 H new ATOM 0 HD2 ARG A 2 2.509 2.606 -4.520 1.00 0.00 H new ATOM 0 HD3 ARG A 2 3.893 2.427 -5.579 1.00 0.00 H new ATOM 0 HE ARG A 2 1.315 3.655 -6.238 1.00 0.00 H new ATOM 0 HH11 ARG A 2 4.248 2.134 -7.484 1.00 0.00 H new ATOM 0 HH12 ARG A 2 4.112 2.905 -9.068 1.00 0.00 H new ATOM 0 HH21 ARG A 2 1.147 4.640 -8.275 1.00 0.00 H new ATOM 0 HH22 ARG A 2 2.365 4.317 -9.514 1.00 0.00 H new ATOM 45 N ILE A 3 0.568 -3.037 -5.138 1.00 0.00 N ATOM 46 CA ILE A 3 0.949 -4.310 -5.736 1.00 0.00 C ATOM 47 C ILE A 3 0.457 -4.412 -7.176 1.00 0.00 C ATOM 48 O ILE A 3 1.215 -4.768 -8.077 1.00 0.00 O ATOM 49 CB ILE A 3 0.394 -5.499 -4.930 1.00 0.00 C ATOM 50 CG1 ILE A 3 0.789 -5.375 -3.457 1.00 0.00 C ATOM 51 CG2 ILE A 3 0.896 -6.813 -5.510 1.00 0.00 C ATOM 52 CD1 ILE A 3 -0.312 -4.822 -2.580 1.00 0.00 C ATOM 0 H ILE A 3 -0.066 -3.117 -4.343 1.00 0.00 H new ATOM 0 HA ILE A 3 2.038 -4.350 -5.724 1.00 0.00 H new ATOM 0 HB ILE A 3 -0.694 -5.487 -4.997 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.081 -6.357 -3.084 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.664 -4.730 -3.377 1.00 0.00 H new ATOM 0 HG21 ILE A 3 0.495 -7.644 -4.929 1.00 0.00 H new ATOM 0 HG22 ILE A 3 0.568 -6.902 -6.546 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.985 -6.835 -5.471 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.039 -4.762 -1.550 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -0.589 -3.827 -2.928 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -1.181 -5.478 -2.630 1.00 0.00 H new ATOM 64 N MET A 4 -0.816 -4.094 -7.383 1.00 0.00 N ATOM 65 CA MET A 4 -1.409 -4.146 -8.715 1.00 0.00 C ATOM 66 C MET A 4 -0.555 -3.382 -9.721 1.00 0.00 C ATOM 67 O MET A 4 -0.403 -3.804 -10.868 1.00 0.00 O ATOM 68 CB MET A 4 -2.826 -3.569 -8.689 1.00 0.00 C ATOM 69 CG MET A 4 -3.708 -4.171 -7.607 1.00 0.00 C ATOM 70 SD MET A 4 -5.175 -4.977 -8.276 1.00 0.00 S ATOM 71 CE MET A 4 -4.428 -6.248 -9.294 1.00 0.00 C ATOM 0 H MET A 4 -1.457 -3.798 -6.647 1.00 0.00 H new ATOM 0 HA MET A 4 -1.455 -5.190 -9.024 1.00 0.00 H new ATOM 0 HB2 MET A 4 -2.768 -2.491 -8.540 1.00 0.00 H new ATOM 0 HB3 MET A 4 -3.294 -3.732 -9.660 1.00 0.00 H new ATOM 0 HG2 MET A 4 -3.130 -4.896 -7.034 1.00 0.00 H new ATOM 0 HG3 MET A 4 -4.013 -3.387 -6.914 1.00 0.00 H new ATOM 0 HE1 MET A 4 -5.140 -7.060 -9.443 1.00 0.00 H new ATOM 0 HE2 MET A 4 -4.153 -5.825 -10.260 1.00 0.00 H new ATOM 0 HE3 MET A 4 -3.536 -6.633 -8.799 1.00 0.00 H new ATOM 81 N ARG A 5 0.002 -2.257 -9.284 1.00 0.00 N ATOM 82 CA ARG A 5 0.840 -1.434 -10.148 1.00 0.00 C ATOM 83 C ARG A 5 1.997 -2.249 -10.719 1.00 0.00 C ATOM 84 O ARG A 5 2.448 -2.004 -11.839 1.00 0.00 O ATOM 85 CB ARG A 5 1.382 -0.232 -9.373 1.00 0.00 C ATOM 86 CG ARG A 5 0.666 1.070 -9.689 1.00 0.00 C ATOM 87 CD ARG A 5 1.473 1.932 -10.648 1.00 0.00 C ATOM 88 NE ARG A 5 1.845 1.203 -11.858 1.00 0.00 N ATOM 89 CZ ARG A 5 2.396 1.777 -12.921 1.00 0.00 C ATOM 90 NH1 ARG A 5 2.639 3.080 -12.924 1.00 0.00 N ATOM 91 NH2 ARG A 5 2.707 1.046 -13.985 1.00 0.00 N ATOM 0 H ARG A 5 -0.112 -1.895 -8.337 1.00 0.00 H new ATOM 0 HA ARG A 5 0.226 -1.077 -10.975 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.299 -0.432 -8.305 1.00 0.00 H new ATOM 0 HB3 ARG A 5 2.443 -0.116 -9.594 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -0.309 0.853 -10.125 1.00 0.00 H new ATOM 0 HG3 ARG A 5 0.487 1.621 -8.766 1.00 0.00 H new ATOM 0 HD2 ARG A 5 0.892 2.813 -10.920 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.374 2.286 -10.147 1.00 0.00 H new ATOM 0 HE ARG A 5 1.672 0.198 -11.888 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.403 3.645 -12.108 1.00 0.00 H new ATOM 0 HH12 ARG A 5 3.062 3.518 -13.742 1.00 0.00 H new ATOM 0 HH21 ARG A 5 2.523 0.043 -13.986 1.00 0.00 H new ATOM 0 HH22 ARG A 5 3.130 1.488 -14.801 1.00 0.00 H new ATOM 105 N ILE A 6 2.472 -3.217 -9.943 1.00 0.00 N ATOM 106 CA ILE A 6 3.575 -4.067 -10.372 1.00 0.00 C ATOM 107 C ILE A 6 3.076 -5.221 -11.235 1.00 0.00 C ATOM 108 O ILE A 6 3.670 -5.543 -12.265 1.00 0.00 O ATOM 109 CB ILE A 6 4.348 -4.638 -9.168 1.00 0.00 C ATOM 110 CG1 ILE A 6 4.701 -3.520 -8.185 1.00 0.00 C ATOM 111 CG2 ILE A 6 5.604 -5.356 -9.637 1.00 0.00 C ATOM 112 CD1 ILE A 6 5.502 -3.994 -6.993 1.00 0.00 C ATOM 0 H ILE A 6 2.110 -3.432 -9.014 1.00 0.00 H new ATOM 0 HA ILE A 6 4.246 -3.440 -10.960 1.00 0.00 H new ATOM 0 HB ILE A 6 3.712 -5.359 -8.655 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.267 -2.751 -8.710 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.781 -3.054 -7.832 1.00 0.00 H new ATOM 0 HG21 ILE A 6 6.139 -5.754 -8.775 1.00 0.00 H new ATOM 0 HG22 ILE A 6 5.328 -6.174 -10.302 1.00 0.00 H new ATOM 0 HG23 ILE A 6 6.246 -4.655 -10.171 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.716 -3.149 -6.339 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.929 -4.742 -6.444 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.439 -4.434 -7.336 1.00 0.00 H new ATOM 124 N LEU A 7 1.981 -5.840 -10.809 1.00 0.00 N ATOM 125 CA LEU A 7 1.399 -6.959 -11.543 1.00 0.00 C ATOM 126 C LEU A 7 0.981 -6.531 -12.946 1.00 0.00 C ATOM 127 O LEU A 7 1.216 -7.246 -13.920 1.00 0.00 O ATOM 128 CB LEU A 7 0.192 -7.518 -10.787 1.00 0.00 C ATOM 129 CG LEU A 7 0.381 -7.730 -9.285 1.00 0.00 C ATOM 130 CD1 LEU A 7 -0.744 -8.586 -8.722 1.00 0.00 C ATOM 131 CD2 LEU A 7 1.732 -8.370 -9.002 1.00 0.00 C ATOM 0 H LEU A 7 1.478 -5.586 -9.959 1.00 0.00 H new ATOM 0 HA LEU A 7 2.157 -7.737 -11.631 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.650 -6.841 -10.935 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.083 -8.472 -11.237 1.00 0.00 H new ATOM 0 HG LEU A 7 0.352 -6.757 -8.794 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.593 -8.727 -7.652 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.699 -8.089 -8.892 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.746 -9.556 -9.219 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.849 -8.513 -7.928 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.790 -9.335 -9.505 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.526 -7.721 -9.370 1.00 0.00 H new ATOM 143 N ARG A 8 0.363 -5.358 -13.042 1.00 0.00 N ATOM 144 CA ARG A 8 -0.087 -4.834 -14.326 1.00 0.00 C ATOM 145 C ARG A 8 1.075 -4.737 -15.310 1.00 0.00 C ATOM 146 O ARG A 8 0.876 -4.752 -16.525 1.00 0.00 O ATOM 147 CB ARG A 8 -0.730 -3.458 -14.142 1.00 0.00 C ATOM 148 CG ARG A 8 0.238 -2.393 -13.655 1.00 0.00 C ATOM 149 CD ARG A 8 -0.236 -0.997 -14.026 1.00 0.00 C ATOM 150 NE ARG A 8 -1.180 -0.462 -13.049 1.00 0.00 N ATOM 151 CZ ARG A 8 -1.910 0.629 -13.253 1.00 0.00 C ATOM 152 NH1 ARG A 8 -1.806 1.296 -14.394 1.00 0.00 N ATOM 153 NH2 ARG A 8 -2.748 1.054 -12.315 1.00 0.00 N ATOM 0 H ARG A 8 0.163 -4.753 -12.246 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.828 -5.522 -14.732 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.161 -3.138 -15.091 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.552 -3.543 -13.431 1.00 0.00 H new ATOM 0 HG2 ARG A 8 0.346 -2.466 -12.573 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.223 -2.571 -14.087 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.623 -0.331 -14.102 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.707 -1.023 -15.009 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.285 -0.953 -12.161 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.164 0.972 -15.118 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.368 2.133 -14.548 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.832 0.543 -11.436 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.308 1.892 -12.473 1.00 0.00 H new ATOM 167 N VAL A 9 2.289 -4.636 -14.777 1.00 0.00 N ATOM 168 CA VAL A 9 3.483 -4.537 -15.608 1.00 0.00 C ATOM 169 C VAL A 9 3.619 -5.749 -16.522 1.00 0.00 C ATOM 170 O VAL A 9 4.052 -5.631 -17.669 1.00 0.00 O ATOM 171 CB VAL A 9 4.755 -4.410 -14.749 1.00 0.00 C ATOM 172 CG1 VAL A 9 5.979 -4.225 -15.633 1.00 0.00 C ATOM 173 CG2 VAL A 9 4.620 -3.258 -13.765 1.00 0.00 C ATOM 0 H VAL A 9 2.471 -4.621 -13.774 1.00 0.00 H new ATOM 0 HA VAL A 9 3.372 -3.639 -16.215 1.00 0.00 H new ATOM 0 HB VAL A 9 4.882 -5.331 -14.180 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.868 -4.137 -15.009 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.083 -5.085 -16.295 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.863 -3.320 -16.230 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.528 -3.183 -13.166 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.468 -2.328 -14.312 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.767 -3.437 -13.110 1.00 0.00 H new