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 -9:sc= 0.825 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.0117 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -28.722 -9.895 -46.421 1.00 0.00 N ATOM 22 CA THR A 3 -29.317 -9.373 -47.645 1.00 0.00 C ATOM 23 C THR A 3 -30.047 -10.478 -48.401 1.00 0.00 C ATOM 24 O THR A 3 -31.266 -10.432 -48.564 1.00 0.00 O ATOM 25 CB THR A 3 -28.229 -8.773 -48.540 1.00 0.00 C ATOM 26 OG1 THR A 3 -26.951 -9.134 -48.034 1.00 0.00 O ATOM 27 CG2 THR A 3 -28.362 -7.250 -48.557 1.00 0.00 C ATOM 0 HA THR A 3 -30.035 -8.598 -47.375 1.00 0.00 H new ATOM 0 HB THR A 3 -28.340 -9.155 -49.555 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.054 -9.551 -47.153 1.00 0.00 H new ATOM 0 HG21 THR A 3 -27.587 -6.824 -49.194 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.343 -6.975 -48.945 1.00 0.00 H new ATOM 0 HG23 THR A 3 -28.251 -6.864 -47.544 1.00 0.00 H new ATOM 35 N THR A 4 -29.293 -11.472 -48.860 1.00 0.00 N ATOM 36 CA THR A 4 -29.880 -12.585 -49.597 1.00 0.00 C ATOM 37 C THR A 4 -29.061 -13.856 -49.390 1.00 0.00 C ATOM 38 O THR A 4 -28.169 -13.900 -48.542 1.00 0.00 O ATOM 39 CB THR A 4 -29.938 -12.251 -51.089 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.520 -10.907 -51.288 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.369 -12.423 -51.598 1.00 0.00 C ATOM 0 H THR A 4 -28.282 -11.530 -48.736 1.00 0.00 H new ATOM 0 HA THR A 4 -30.890 -12.752 -49.223 1.00 0.00 H new ATOM 0 HB THR A 4 -29.278 -12.923 -51.638 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.555 -10.692 -52.243 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.408 -12.185 -52.661 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.688 -13.454 -51.445 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.033 -11.753 -51.051 1.00 0.00 H new ATOM 49 N THR A 5 -29.369 -14.887 -50.171 1.00 0.00 N ATOM 50 CA THR A 5 -28.657 -16.154 -50.063 1.00 0.00 C ATOM 51 C THR A 5 -28.579 -16.842 -51.422 1.00 0.00 C ATOM 52 O THR A 5 -29.403 -16.597 -52.303 1.00 0.00 O ATOM 53 CB THR A 5 -29.367 -17.071 -49.065 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.735 -17.131 -49.403 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.233 -16.501 -47.652 1.00 0.00 C ATOM 0 H THR A 5 -30.102 -14.870 -50.880 1.00 0.00 H new ATOM 0 HA THR A 5 -27.645 -15.951 -49.712 1.00 0.00 H new ATOM 0 HB THR A 5 -28.920 -18.065 -49.099 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.202 -17.717 -48.772 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.740 -17.158 -46.945 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.178 -16.429 -47.387 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.685 -15.510 -47.615 1.00 0.00 H new ATOM 62 N PRO A 6 -27.606 -17.694 -51.601 1.00 0.00 N ATOM 63 CA PRO A 6 -27.403 -18.437 -52.874 1.00 0.00 C ATOM 64 C PRO A 6 -28.711 -18.999 -53.424 1.00 0.00 C ATOM 65 O PRO A 6 -29.411 -19.747 -52.742 1.00 0.00 O ATOM 66 CB PRO A 6 -26.434 -19.572 -52.506 1.00 0.00 C ATOM 67 CG PRO A 6 -26.130 -19.431 -51.042 1.00 0.00 C ATOM 68 CD PRO A 6 -26.593 -18.043 -50.607 1.00 0.00 C ATOM 0 HA PRO A 6 -27.015 -17.788 -53.659 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.881 -20.544 -52.715 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.521 -19.507 -53.098 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.643 -20.203 -50.468 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.063 -19.554 -50.859 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.008 -18.056 -49.599 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.770 -17.328 -50.604 1.00 0.00 H new ATOM 76 N LEU A 7 -29.034 -18.632 -54.659 1.00 0.00 N ATOM 77 CA LEU A 7 -30.258 -19.109 -55.291 1.00 0.00 C ATOM 78 C LEU A 7 -30.136 -20.585 -55.655 1.00 0.00 C ATOM 79 O LEU A 7 -29.107 -21.024 -56.169 1.00 0.00 O ATOM 80 CB LEU A 7 -30.547 -18.293 -56.553 1.00 0.00 C ATOM 81 CG LEU A 7 -31.742 -18.899 -57.291 1.00 0.00 C ATOM 82 CD1 LEU A 7 -32.660 -17.779 -57.783 1.00 0.00 C ATOM 83 CD2 LEU A 7 -31.242 -19.709 -58.488 1.00 0.00 C ATOM 0 H LEU A 7 -28.470 -18.010 -55.239 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.079 -18.988 -54.584 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.757 -17.257 -56.288 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -29.671 -18.285 -57.202 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.295 -19.551 -56.614 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -33.511 -18.211 -58.309 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -33.016 -17.199 -56.931 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -32.108 -17.127 -58.460 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.092 -20.142 -59.015 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -30.690 -19.056 -59.164 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.587 -20.507 -58.139 1.00 0.00 H new