USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 38 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 3 THR OG1 : rot 14:sc= 0.673 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0457 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.408 -9.721 -46.288 1.00 0.00 N ATOM 22 CA THR A 3 -27.763 -10.310 -47.456 1.00 0.00 C ATOM 23 C THR A 3 -28.707 -11.281 -48.156 1.00 0.00 C ATOM 24 O THR A 3 -29.924 -11.099 -48.141 1.00 0.00 O ATOM 25 CB THR A 3 -26.489 -11.047 -47.033 1.00 0.00 C ATOM 26 OG1 THR A 3 -25.932 -10.410 -45.893 1.00 0.00 O ATOM 27 CG2 THR A 3 -25.478 -11.022 -48.180 1.00 0.00 C ATOM 0 HA THR A 3 -27.506 -9.509 -48.149 1.00 0.00 H new ATOM 0 HB THR A 3 -26.731 -12.081 -46.789 1.00 0.00 H new ATOM 0 HG1 THR A 3 -26.590 -9.793 -45.509 1.00 0.00 H new ATOM 0 HG21 THR A 3 -24.572 -11.547 -47.878 1.00 0.00 H new ATOM 0 HG22 THR A 3 -25.907 -11.512 -49.054 1.00 0.00 H new ATOM 0 HG23 THR A 3 -25.234 -9.989 -48.427 1.00 0.00 H new ATOM 35 N THR A 4 -28.137 -12.315 -48.770 1.00 0.00 N ATOM 36 CA THR A 4 -28.938 -13.309 -49.473 1.00 0.00 C ATOM 37 C THR A 4 -28.246 -14.668 -49.452 1.00 0.00 C ATOM 38 O THR A 4 -27.240 -14.852 -48.766 1.00 0.00 O ATOM 39 CB THR A 4 -29.162 -12.870 -50.922 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.629 -11.567 -51.107 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.660 -12.861 -51.229 1.00 0.00 C ATOM 0 H THR A 4 -27.131 -12.484 -48.794 1.00 0.00 H new ATOM 0 HA THR A 4 -29.900 -13.396 -48.967 1.00 0.00 H new ATOM 0 HB THR A 4 -28.661 -13.566 -51.595 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.770 -11.285 -52.035 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.818 -12.548 -52.261 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.067 -13.862 -51.087 1.00 0.00 H new ATOM 0 HG23 THR A 4 -31.165 -12.166 -50.558 1.00 0.00 H new ATOM 49 N THR A 5 -28.790 -15.616 -50.207 1.00 0.00 N ATOM 50 CA THR A 5 -28.217 -16.955 -50.266 1.00 0.00 C ATOM 51 C THR A 5 -28.442 -17.575 -51.642 1.00 0.00 C ATOM 52 O THR A 5 -29.369 -17.199 -52.360 1.00 0.00 O ATOM 53 CB THR A 5 -28.851 -17.844 -49.194 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.254 -17.709 -49.271 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.387 -17.394 -47.808 1.00 0.00 C ATOM 0 H THR A 5 -29.621 -15.484 -50.783 1.00 0.00 H new ATOM 0 HA THR A 5 -27.145 -16.878 -50.086 1.00 0.00 H new ATOM 0 HB THR A 5 -28.556 -18.881 -49.355 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.675 -18.275 -48.590 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.841 -18.030 -47.048 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.302 -17.471 -47.745 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.687 -16.359 -47.642 1.00 0.00 H new ATOM 62 N PRO A 6 -27.612 -18.511 -52.014 1.00 0.00 N ATOM 63 CA PRO A 6 -27.707 -19.204 -53.327 1.00 0.00 C ATOM 64 C PRO A 6 -29.142 -19.598 -53.664 1.00 0.00 C ATOM 65 O PRO A 6 -29.716 -20.489 -53.036 1.00 0.00 O ATOM 66 CB PRO A 6 -26.822 -20.451 -53.168 1.00 0.00 C ATOM 67 CG PRO A 6 -26.265 -20.420 -51.775 1.00 0.00 C ATOM 68 CD PRO A 6 -26.493 -19.015 -51.220 1.00 0.00 C ATOM 0 HA PRO A 6 -27.385 -18.559 -54.145 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.403 -21.359 -53.331 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.019 -20.450 -53.905 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.757 -21.164 -51.149 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.202 -20.662 -51.782 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.733 -19.038 -50.157 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.607 -18.390 -51.333 1.00 0.00 H new ATOM 76 N LEU A 7 -29.716 -18.928 -54.659 1.00 0.00 N ATOM 77 CA LEU A 7 -31.084 -19.218 -55.071 1.00 0.00 C ATOM 78 C LEU A 7 -31.152 -20.557 -55.799 1.00 0.00 C ATOM 79 O LEU A 7 -30.152 -21.032 -56.338 1.00 0.00 O ATOM 80 CB LEU A 7 -31.599 -18.109 -55.990 1.00 0.00 C ATOM 81 CG LEU A 7 -30.701 -16.878 -55.857 1.00 0.00 C ATOM 82 CD1 LEU A 7 -29.443 -17.068 -56.705 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.459 -15.640 -56.343 1.00 0.00 C ATOM 0 H LEU A 7 -29.259 -18.187 -55.190 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.709 -19.270 -54.179 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.610 -18.454 -57.024 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.626 -17.853 -55.729 1.00 0.00 H new ATOM 0 HG LEU A 7 -30.418 -16.747 -54.812 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.804 -16.190 -56.610 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.902 -17.950 -56.361 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.725 -17.200 -57.750 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.820 -14.762 -56.249 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.741 -15.773 -57.387 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.356 -15.502 -55.739 1.00 0.00 H new