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 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -2.11! USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -29.908 -10.707 -48.316 1.00 0.00 N ATOM 22 CA THR A 3 -31.206 -10.703 -48.983 1.00 0.00 C ATOM 23 C THR A 3 -31.398 -11.985 -49.787 1.00 0.00 C ATOM 24 O THR A 3 -32.523 -12.351 -50.130 1.00 0.00 O ATOM 25 CB THR A 3 -31.311 -9.493 -49.914 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.602 -9.465 -50.506 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.248 -9.595 -51.009 1.00 0.00 C ATOM 0 HA THR A 3 -31.985 -10.644 -48.223 1.00 0.00 H new ATOM 0 HB THR A 3 -31.153 -8.579 -49.342 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.672 -8.690 -51.102 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.324 -8.733 -51.671 1.00 0.00 H new ATOM 0 HG22 THR A 3 -29.258 -9.617 -50.554 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.404 -10.508 -51.583 1.00 0.00 H new ATOM 35 N THR A 4 -30.295 -12.663 -50.086 1.00 0.00 N ATOM 36 CA THR A 4 -30.355 -13.903 -50.851 1.00 0.00 C ATOM 37 C THR A 4 -29.200 -14.824 -50.470 1.00 0.00 C ATOM 38 O THR A 4 -28.201 -14.381 -49.904 1.00 0.00 O ATOM 39 CB THR A 4 -30.292 -13.595 -52.349 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.856 -12.257 -52.538 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.679 -13.775 -52.966 1.00 0.00 C ATOM 0 H THR A 4 -29.355 -12.377 -49.812 1.00 0.00 H new ATOM 0 HA THR A 4 -31.295 -14.405 -50.622 1.00 0.00 H new ATOM 0 HB THR A 4 -29.591 -14.276 -52.832 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.814 -12.059 -53.497 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.634 -13.556 -54.033 1.00 0.00 H new ATOM 0 HG22 THR A 4 -32.011 -14.803 -52.821 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.382 -13.095 -52.485 1.00 0.00 H new ATOM 49 N THR A 5 -29.345 -16.107 -50.784 1.00 0.00 N ATOM 50 CA THR A 5 -28.308 -17.082 -50.470 1.00 0.00 C ATOM 51 C THR A 5 -28.297 -18.206 -51.501 1.00 0.00 C ATOM 52 O THR A 5 -29.295 -18.448 -52.182 1.00 0.00 O ATOM 53 CB THR A 5 -28.546 -17.668 -49.076 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.927 -17.606 -48.792 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.790 -16.847 -48.031 1.00 0.00 C ATOM 0 H THR A 5 -30.165 -16.494 -51.252 1.00 0.00 H new ATOM 0 HA THR A 5 -27.343 -16.576 -50.492 1.00 0.00 H new ATOM 0 HB THR A 5 -28.194 -18.699 -49.048 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.095 -17.980 -47.902 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.964 -17.269 -47.041 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.723 -16.869 -48.253 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.144 -15.816 -48.053 1.00 0.00 H new ATOM 62 N PRO A 6 -27.192 -18.888 -51.624 1.00 0.00 N ATOM 63 CA PRO A 6 -27.031 -20.005 -52.593 1.00 0.00 C ATOM 64 C PRO A 6 -28.238 -20.940 -52.594 1.00 0.00 C ATOM 65 O PRO A 6 -28.166 -22.062 -52.093 1.00 0.00 O ATOM 66 CB PRO A 6 -25.769 -20.744 -52.121 1.00 0.00 C ATOM 67 CG PRO A 6 -25.267 -20.023 -50.905 1.00 0.00 C ATOM 68 CD PRO A 6 -25.971 -18.670 -50.849 1.00 0.00 C ATOM 0 HA PRO A 6 -26.948 -19.639 -53.616 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.996 -21.784 -51.886 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.011 -20.752 -52.905 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.475 -20.601 -50.004 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.186 -19.891 -50.957 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.194 -18.376 -49.823 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.357 -17.880 -51.281 1.00 0.00 H new ATOM 76 N LEU A 7 -29.345 -20.468 -53.158 1.00 0.00 N ATOM 77 CA LEU A 7 -30.560 -21.272 -53.223 1.00 0.00 C ATOM 78 C LEU A 7 -31.576 -20.633 -54.163 1.00 0.00 C ATOM 79 O LEU A 7 -32.771 -20.923 -54.092 1.00 0.00 O ATOM 80 CB LEU A 7 -31.170 -21.410 -51.826 1.00 0.00 C ATOM 81 CG LEU A 7 -32.113 -22.614 -51.798 1.00 0.00 C ATOM 82 CD1 LEU A 7 -31.385 -23.818 -51.193 1.00 0.00 C ATOM 83 CD2 LEU A 7 -33.338 -22.281 -50.945 1.00 0.00 C ATOM 0 H LEU A 7 -29.426 -19.540 -53.574 1.00 0.00 H new ATOM 0 HA LEU A 7 -30.300 -22.259 -53.605 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -30.381 -21.535 -51.084 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.714 -20.502 -51.564 1.00 0.00 H new ATOM 0 HG LEU A 7 -32.429 -22.852 -52.814 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -32.056 -24.677 -51.173 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.510 -24.056 -51.798 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -31.070 -23.580 -50.177 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.011 -23.138 -50.924 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.021 -22.044 -49.929 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.857 -21.423 -51.373 1.00 0.00 H new