USER MOD reduce.3.24.130724 H: found=0, std=0, add=38, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 39 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 33:sc= 0.372 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.144 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.264 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -31.556 42.326 152.180 1.00 0.00 N ATOM 22 CA THR A 3 -32.458 42.147 153.312 1.00 0.00 C ATOM 23 C THR A 3 -33.230 40.838 153.181 1.00 0.00 C ATOM 24 O THR A 3 -34.345 40.813 152.659 1.00 0.00 O ATOM 25 CB THR A 3 -33.443 43.316 153.386 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.739 44.537 153.199 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.129 43.324 154.753 1.00 0.00 C ATOM 0 HA THR A 3 -31.862 42.115 154.224 1.00 0.00 H new ATOM 0 HB THR A 3 -34.197 43.207 152.606 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.993 44.393 152.580 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.830 44.157 154.803 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.668 42.387 154.895 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.379 43.433 155.536 1.00 0.00 H new ATOM 35 N THR A 4 -32.630 39.753 153.658 1.00 0.00 N ATOM 36 CA THR A 4 -33.271 38.445 153.588 1.00 0.00 C ATOM 37 C THR A 4 -32.811 37.561 154.744 1.00 0.00 C ATOM 38 O THR A 4 -32.786 36.335 154.628 1.00 0.00 O ATOM 39 CB THR A 4 -32.931 37.766 152.258 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.399 38.731 151.360 1.00 0.00 O ATOM 41 CG2 THR A 4 -34.196 37.150 151.659 1.00 0.00 C ATOM 0 H THR A 4 -31.708 39.752 154.094 1.00 0.00 H new ATOM 0 HA THR A 4 -34.350 38.586 153.659 1.00 0.00 H new ATOM 0 HB THR A 4 -32.194 36.981 152.427 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.179 38.299 150.508 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.953 36.667 150.713 1.00 0.00 H new ATOM 0 HG22 THR A 4 -34.603 36.411 152.349 1.00 0.00 H new ATOM 0 HG23 THR A 4 -34.936 37.932 151.488 1.00 0.00 H new ATOM 49 N THR A 5 -32.450 38.190 155.857 1.00 0.00 N ATOM 50 CA THR A 5 -31.993 37.451 157.027 1.00 0.00 C ATOM 51 C THR A 5 -30.654 36.777 156.747 1.00 0.00 C ATOM 52 O THR A 5 -30.464 35.599 157.047 1.00 0.00 O ATOM 53 CB THR A 5 -33.028 36.392 157.413 1.00 0.00 C ATOM 54 OG1 THR A 5 -34.326 36.851 157.059 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.967 36.141 158.921 1.00 0.00 C ATOM 0 H THR A 5 -32.465 39.203 155.973 1.00 0.00 H new ATOM 0 HA THR A 5 -31.868 38.154 157.850 1.00 0.00 H new ATOM 0 HB THR A 5 -32.813 35.463 156.884 1.00 0.00 H new ATOM 0 HG1 THR A 5 -34.991 36.174 157.304 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.705 35.387 159.194 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.971 35.790 159.191 1.00 0.00 H new ATOM 0 HG23 THR A 5 -33.182 37.068 159.453 1.00 0.00 H new ATOM 63 N PRO A 6 -29.732 37.505 156.178 1.00 0.00 N ATOM 64 CA PRO A 6 -28.379 36.984 155.843 1.00 0.00 C ATOM 65 C PRO A 6 -27.784 36.164 156.985 1.00 0.00 C ATOM 66 O PRO A 6 -28.022 36.452 158.158 1.00 0.00 O ATOM 67 CB PRO A 6 -27.537 38.243 155.579 1.00 0.00 C ATOM 68 CG PRO A 6 -28.441 39.424 155.778 1.00 0.00 C ATOM 69 CD PRO A 6 -29.877 38.908 155.792 1.00 0.00 C ATOM 0 HA PRO A 6 -28.409 36.309 154.987 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.687 38.289 156.260 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -27.134 38.232 154.566 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -28.207 39.932 156.714 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.303 40.151 154.978 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -30.494 39.458 156.502 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -30.349 39.009 154.815 1.00 0.00 H new ATOM 77 N LEU A 7 -27.009 35.144 156.632 1.00 0.00 N ATOM 78 CA LEU A 7 -26.385 34.289 157.635 1.00 0.00 C ATOM 79 C LEU A 7 -25.225 35.014 158.311 1.00 0.00 C ATOM 80 O LEU A 7 -25.312 35.390 159.481 1.00 0.00 O ATOM 81 CB LEU A 7 -25.873 33.003 156.982 1.00 0.00 C ATOM 82 CG LEU A 7 -27.024 32.310 156.251 1.00 0.00 C ATOM 83 CD1 LEU A 7 -26.496 31.066 155.533 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.094 31.897 157.262 1.00 0.00 C ATOM 0 H LEU A 7 -26.799 34.890 155.667 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.133 34.041 158.388 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.069 33.233 156.282 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.456 32.339 157.739 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.457 32.995 155.522 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.316 30.571 155.012 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -25.732 31.358 154.813 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -26.064 30.381 156.262 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.915 31.403 156.742 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.661 31.211 157.990 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.470 32.782 157.776 1.00 0.00 H new