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 23:sc= 0.804 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -30.636 -10.876 -47.090 1.00 0.00 N ATOM 22 CA THR A 3 -31.806 -11.735 -47.232 1.00 0.00 C ATOM 23 C THR A 3 -31.682 -12.607 -48.477 1.00 0.00 C ATOM 24 O THR A 3 -32.678 -12.923 -49.127 1.00 0.00 O ATOM 25 CB THR A 3 -33.072 -10.882 -47.328 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.812 -9.589 -46.798 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.199 -11.544 -46.533 1.00 0.00 C ATOM 0 HA THR A 3 -31.869 -12.380 -46.355 1.00 0.00 H new ATOM 0 HB THR A 3 -33.371 -10.794 -48.372 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.850 -9.406 -46.839 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.100 -10.935 -46.603 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.399 -12.535 -46.941 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.902 -11.635 -45.488 1.00 0.00 H new ATOM 35 N THR A 4 -30.453 -12.994 -48.803 1.00 0.00 N ATOM 36 CA THR A 4 -30.210 -13.830 -49.973 1.00 0.00 C ATOM 37 C THR A 4 -28.977 -14.701 -49.763 1.00 0.00 C ATOM 38 O THR A 4 -28.038 -14.308 -49.071 1.00 0.00 O ATOM 39 CB THR A 4 -30.013 -12.952 -51.211 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.731 -11.620 -50.804 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.285 -12.971 -52.060 1.00 0.00 C ATOM 0 H THR A 4 -29.615 -12.744 -48.278 1.00 0.00 H new ATOM 0 HA THR A 4 -31.076 -14.476 -50.120 1.00 0.00 H new ATOM 0 HB THR A 4 -29.181 -13.336 -51.801 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.603 -11.056 -51.595 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.144 -12.345 -52.941 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.499 -13.993 -52.371 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.120 -12.588 -51.473 1.00 0.00 H new ATOM 49 N THR A 5 -28.986 -15.887 -50.363 1.00 0.00 N ATOM 50 CA THR A 5 -27.862 -16.807 -50.234 1.00 0.00 C ATOM 51 C THR A 5 -27.721 -17.660 -51.491 1.00 0.00 C ATOM 52 O THR A 5 -28.674 -17.826 -52.253 1.00 0.00 O ATOM 53 CB THR A 5 -28.066 -17.715 -49.019 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.451 -17.868 -48.799 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.437 -17.073 -47.781 1.00 0.00 C ATOM 0 H THR A 5 -29.754 -16.232 -50.939 1.00 0.00 H new ATOM 0 HA THR A 5 -26.952 -16.222 -50.101 1.00 0.00 H new ATOM 0 HB THR A 5 -27.598 -18.682 -49.202 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.597 -18.449 -48.024 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.585 -17.723 -46.919 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.370 -16.929 -47.948 1.00 0.00 H new ATOM 0 HG23 THR A 5 -27.908 -16.108 -47.593 1.00 0.00 H new ATOM 62 N PRO A 6 -26.553 -18.196 -51.714 1.00 0.00 N ATOM 63 CA PRO A 6 -26.264 -19.046 -52.902 1.00 0.00 C ATOM 64 C PRO A 6 -27.375 -20.058 -53.165 1.00 0.00 C ATOM 65 O PRO A 6 -27.208 -21.253 -52.927 1.00 0.00 O ATOM 66 CB PRO A 6 -24.948 -19.760 -52.553 1.00 0.00 C ATOM 67 CG PRO A 6 -24.545 -19.293 -51.185 1.00 0.00 C ATOM 68 CD PRO A 6 -25.377 -18.055 -50.857 1.00 0.00 C ATOM 0 HA PRO A 6 -26.193 -18.451 -53.813 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.081 -20.842 -52.568 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.175 -19.524 -53.284 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.717 -20.076 -50.447 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.481 -19.058 -51.159 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.651 -18.023 -49.802 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -24.831 -17.136 -51.072 1.00 0.00 H new ATOM 76 N LEU A 7 -28.509 -19.568 -53.657 1.00 0.00 N ATOM 77 CA LEU A 7 -29.640 -20.440 -53.955 1.00 0.00 C ATOM 78 C LEU A 7 -30.690 -19.696 -54.773 1.00 0.00 C ATOM 79 O LEU A 7 -30.358 -18.938 -55.685 1.00 0.00 O ATOM 80 CB LEU A 7 -30.267 -20.945 -52.654 1.00 0.00 C ATOM 81 CG LEU A 7 -31.039 -22.237 -52.926 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.110 -23.437 -52.739 1.00 0.00 C ATOM 83 CD2 LEU A 7 -32.212 -22.344 -51.949 1.00 0.00 C ATOM 0 H LEU A 7 -28.669 -18.580 -53.856 1.00 0.00 H new ATOM 0 HA LEU A 7 -29.277 -21.288 -54.536 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.491 -21.123 -51.909 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -30.936 -20.189 -52.243 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.416 -22.226 -53.949 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -30.661 -24.357 -52.933 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.274 -23.361 -53.434 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.732 -23.449 -51.717 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -32.763 -23.264 -52.142 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -31.834 -22.355 -50.927 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -32.875 -21.489 -52.082 1.00 0.00 H new