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 180:sc= 0 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 -32.592 42.190 150.755 1.00 0.00 N ATOM 22 CA THR A 3 -31.654 41.531 149.852 1.00 0.00 C ATOM 23 C THR A 3 -30.574 40.798 150.642 1.00 0.00 C ATOM 24 O THR A 3 -30.124 39.723 150.246 1.00 0.00 O ATOM 25 CB THR A 3 -31.002 42.566 148.931 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.612 42.288 148.820 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.199 43.967 149.514 1.00 0.00 C ATOM 0 HA THR A 3 -32.204 40.806 149.252 1.00 0.00 H new ATOM 0 HB THR A 3 -31.463 42.518 147.945 1.00 0.00 H new ATOM 0 HG1 THR A 3 -29.192 42.948 148.230 1.00 0.00 H new ATOM 0 HG21 THR A 3 -30.734 44.703 148.858 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.265 44.179 149.600 1.00 0.00 H new ATOM 0 HG23 THR A 3 -30.738 44.019 150.500 1.00 0.00 H new ATOM 35 N THR A 4 -30.163 41.387 151.760 1.00 0.00 N ATOM 36 CA THR A 4 -29.136 40.781 152.599 1.00 0.00 C ATOM 37 C THR A 4 -29.766 39.849 153.630 1.00 0.00 C ATOM 38 O THR A 4 -30.799 40.169 154.218 1.00 0.00 O ATOM 39 CB THR A 4 -28.334 41.870 153.314 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.108 42.401 154.381 1.00 0.00 O ATOM 41 CG2 THR A 4 -27.991 42.985 152.326 1.00 0.00 C ATOM 0 H THR A 4 -30.522 42.277 152.104 1.00 0.00 H new ATOM 0 HA THR A 4 -28.470 40.200 151.961 1.00 0.00 H new ATOM 0 HB THR A 4 -27.412 41.443 153.710 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.595 43.098 154.842 1.00 0.00 H new ATOM 0 HG21 THR A 4 -27.420 43.760 152.836 1.00 0.00 H new ATOM 0 HG22 THR A 4 -27.398 42.576 151.508 1.00 0.00 H new ATOM 0 HG23 THR A 4 -28.911 43.414 151.928 1.00 0.00 H new ATOM 49 N THR A 5 -29.137 38.699 153.844 1.00 0.00 N ATOM 50 CA THR A 5 -29.646 37.728 154.806 1.00 0.00 C ATOM 51 C THR A 5 -28.525 36.810 155.284 1.00 0.00 C ATOM 52 O THR A 5 -28.435 35.655 154.869 1.00 0.00 O ATOM 53 CB THR A 5 -30.756 36.892 154.167 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.722 37.060 152.757 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.114 37.348 154.704 1.00 0.00 C ATOM 0 H THR A 5 -28.280 38.417 153.368 1.00 0.00 H new ATOM 0 HA THR A 5 -30.047 38.269 155.663 1.00 0.00 H new ATOM 0 HB THR A 5 -30.605 35.841 154.411 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.432 36.523 152.346 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.904 36.752 154.248 1.00 0.00 H new ATOM 0 HG22 THR A 5 -32.140 37.218 155.786 1.00 0.00 H new ATOM 0 HG23 THR A 5 -32.267 38.400 154.461 1.00 0.00 H new ATOM 63 N PRO A 6 -27.680 37.306 156.145 1.00 0.00 N ATOM 64 CA PRO A 6 -26.540 36.528 156.702 1.00 0.00 C ATOM 65 C PRO A 6 -26.996 35.520 157.754 1.00 0.00 C ATOM 66 O PRO A 6 -27.572 35.893 158.776 1.00 0.00 O ATOM 67 CB PRO A 6 -25.620 37.589 157.327 1.00 0.00 C ATOM 68 CG PRO A 6 -26.269 38.924 157.097 1.00 0.00 C ATOM 69 CD PRO A 6 -27.717 38.664 156.683 1.00 0.00 C ATOM 0 HA PRO A 6 -26.043 35.938 155.932 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.486 37.404 158.393 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -24.630 37.558 156.871 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.232 39.530 158.002 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.742 39.478 156.321 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.397 38.741 157.531 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -28.056 39.382 155.937 1.00 0.00 H new ATOM 77 N LEU A 7 -26.733 34.244 157.496 1.00 0.00 N ATOM 78 CA LEU A 7 -27.121 33.191 158.427 1.00 0.00 C ATOM 79 C LEU A 7 -26.267 33.251 159.689 1.00 0.00 C ATOM 80 O LEU A 7 -26.702 32.837 160.765 1.00 0.00 O ATOM 81 CB LEU A 7 -26.960 31.821 157.764 1.00 0.00 C ATOM 82 CG LEU A 7 -28.246 31.459 157.021 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.918 30.508 155.867 1.00 0.00 C ATOM 84 CD2 LEU A 7 -29.215 30.772 157.985 1.00 0.00 C ATOM 0 H LEU A 7 -26.256 33.915 156.656 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.165 33.341 158.701 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.119 31.838 157.070 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.737 31.065 158.517 1.00 0.00 H new ATOM 0 HG LEU A 7 -28.705 32.366 156.627 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.835 30.249 155.337 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -27.226 30.995 155.180 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.459 29.601 156.262 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.132 30.514 157.456 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -28.755 29.865 158.378 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.449 31.447 158.808 1.00 0.00 H new