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 -11:sc= 0.817 USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00823 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.293 -10.156 -46.191 1.00 0.00 N ATOM 22 CA THR A 3 -30.635 -10.500 -45.738 1.00 0.00 C ATOM 23 C THR A 3 -31.209 -11.637 -46.576 1.00 0.00 C ATOM 24 O THR A 3 -32.396 -11.951 -46.485 1.00 0.00 O ATOM 25 CB THR A 3 -31.551 -9.278 -45.836 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.900 -9.683 -45.659 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.387 -8.625 -47.210 1.00 0.00 C ATOM 0 HA THR A 3 -30.574 -10.824 -44.699 1.00 0.00 H new ATOM 0 HB THR A 3 -31.284 -8.560 -45.061 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.956 -10.661 -45.698 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.040 -7.755 -47.279 1.00 0.00 H new ATOM 0 HG22 THR A 3 -30.351 -8.313 -47.343 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.653 -9.341 -47.987 1.00 0.00 H new ATOM 35 N THR A 4 -30.359 -12.251 -47.393 1.00 0.00 N ATOM 36 CA THR A 4 -30.793 -13.352 -48.245 1.00 0.00 C ATOM 37 C THR A 4 -29.639 -14.315 -48.506 1.00 0.00 C ATOM 38 O THR A 4 -28.565 -14.185 -47.919 1.00 0.00 O ATOM 39 CB THR A 4 -31.318 -12.809 -49.576 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.150 -11.398 -49.607 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.802 -13.151 -49.719 1.00 0.00 C ATOM 0 H THR A 4 -29.373 -12.007 -47.483 1.00 0.00 H new ATOM 0 HA THR A 4 -31.591 -13.889 -47.733 1.00 0.00 H new ATOM 0 HB THR A 4 -30.763 -13.261 -50.398 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.484 -11.047 -50.459 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.175 -12.764 -50.667 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.930 -14.233 -49.693 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.360 -12.700 -48.898 1.00 0.00 H new ATOM 49 N THR A 5 -29.870 -15.282 -49.388 1.00 0.00 N ATOM 50 CA THR A 5 -28.842 -16.262 -49.718 1.00 0.00 C ATOM 51 C THR A 5 -28.972 -16.707 -51.171 1.00 0.00 C ATOM 52 O THR A 5 -30.046 -16.619 -51.765 1.00 0.00 O ATOM 53 CB THR A 5 -28.966 -17.478 -48.796 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.296 -17.943 -48.841 1.00 0.00 O ATOM 55 CG2 THR A 5 -28.631 -17.076 -47.360 1.00 0.00 C ATOM 0 H THR A 5 -30.753 -15.408 -49.884 1.00 0.00 H new ATOM 0 HA THR A 5 -27.866 -15.798 -49.579 1.00 0.00 H new ATOM 0 HB THR A 5 -28.277 -18.257 -49.123 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.390 -18.724 -48.256 1.00 0.00 H new ATOM 0 HG21 THR A 5 -28.721 -17.945 -46.708 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.611 -16.695 -47.318 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.322 -16.301 -47.028 1.00 0.00 H new ATOM 62 N PRO A 6 -27.899 -17.180 -51.744 1.00 0.00 N ATOM 63 CA PRO A 6 -27.873 -17.646 -53.156 1.00 0.00 C ATOM 64 C PRO A 6 -29.085 -18.510 -53.497 1.00 0.00 C ATOM 65 O PRO A 6 -29.397 -19.465 -52.786 1.00 0.00 O ATOM 66 CB PRO A 6 -26.574 -18.460 -53.268 1.00 0.00 C ATOM 67 CG PRO A 6 -25.919 -18.428 -51.918 1.00 0.00 C ATOM 68 CD PRO A 6 -26.591 -17.324 -51.107 1.00 0.00 C ATOM 0 HA PRO A 6 -27.909 -16.810 -53.854 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.786 -19.486 -53.569 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.916 -18.035 -54.026 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.026 -19.390 -51.417 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.850 -18.236 -52.015 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.684 -17.598 -50.056 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.022 -16.395 -51.145 1.00 0.00 H new ATOM 76 N LEU A 7 -29.764 -18.166 -54.586 1.00 0.00 N ATOM 77 CA LEU A 7 -30.939 -18.919 -55.012 1.00 0.00 C ATOM 78 C LEU A 7 -30.532 -20.279 -55.569 1.00 0.00 C ATOM 79 O LEU A 7 -29.345 -20.597 -55.651 1.00 0.00 O ATOM 80 CB LEU A 7 -31.703 -18.134 -56.079 1.00 0.00 C ATOM 81 CG LEU A 7 -31.922 -16.699 -55.600 1.00 0.00 C ATOM 82 CD1 LEU A 7 -30.933 -15.767 -56.303 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.352 -16.265 -55.929 1.00 0.00 C ATOM 0 H LEU A 7 -29.524 -17.377 -55.186 1.00 0.00 H new ATOM 0 HA LEU A 7 -31.582 -19.074 -54.146 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -31.145 -18.135 -57.015 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -32.662 -18.612 -56.280 1.00 0.00 H new ATOM 0 HG LEU A 7 -31.764 -16.649 -54.523 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.090 -14.744 -55.960 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -29.914 -16.075 -56.070 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.089 -15.817 -57.381 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -33.509 -15.242 -55.588 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.509 -16.316 -57.006 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -34.058 -16.927 -55.427 1.00 0.00 H new