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 -17:sc= 0.51 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -2.22! USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -30.514 41.683 152.928 1.00 0.00 N ATOM 22 CA THR A 3 -29.556 40.668 152.506 1.00 0.00 C ATOM 23 C THR A 3 -30.271 39.366 152.155 1.00 0.00 C ATOM 24 O THR A 3 -31.499 39.301 152.158 1.00 0.00 O ATOM 25 CB THR A 3 -28.541 40.413 153.621 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.197 40.470 154.880 1.00 0.00 O ATOM 27 CG2 THR A 3 -27.442 41.475 153.567 1.00 0.00 C ATOM 0 HA THR A 3 -29.037 41.032 151.619 1.00 0.00 H new ATOM 0 HB THR A 3 -28.096 39.427 153.488 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.061 40.921 154.779 1.00 0.00 H new ATOM 0 HG21 THR A 3 -26.720 41.292 154.362 1.00 0.00 H new ATOM 0 HG22 THR A 3 -26.938 41.429 152.601 1.00 0.00 H new ATOM 0 HG23 THR A 3 -27.884 42.463 153.699 1.00 0.00 H new ATOM 35 N THR A 4 -29.491 38.333 151.852 1.00 0.00 N ATOM 36 CA THR A 4 -30.062 37.038 151.498 1.00 0.00 C ATOM 37 C THR A 4 -30.266 36.178 152.742 1.00 0.00 C ATOM 38 O THR A 4 -29.303 35.785 153.401 1.00 0.00 O ATOM 39 CB THR A 4 -29.135 36.308 150.523 1.00 0.00 C ATOM 40 OG1 THR A 4 -28.772 37.187 149.467 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.852 35.086 149.948 1.00 0.00 C ATOM 0 H THR A 4 -28.472 38.366 151.844 1.00 0.00 H new ATOM 0 HA THR A 4 -31.030 37.209 151.026 1.00 0.00 H new ATOM 0 HB THR A 4 -28.238 35.984 151.051 1.00 0.00 H new ATOM 0 HG1 THR A 4 -28.177 36.721 148.843 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.189 34.568 149.254 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.128 34.411 150.758 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.751 35.406 149.421 1.00 0.00 H new ATOM 49 N THR A 5 -31.525 35.894 153.059 1.00 0.00 N ATOM 50 CA THR A 5 -31.844 35.082 154.228 1.00 0.00 C ATOM 51 C THR A 5 -31.176 35.650 155.477 1.00 0.00 C ATOM 52 O THR A 5 -30.304 36.516 155.390 1.00 0.00 O ATOM 53 CB THR A 5 -31.375 33.643 154.006 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.464 33.607 152.916 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.579 32.753 153.697 1.00 0.00 C ATOM 0 H THR A 5 -32.336 36.211 152.527 1.00 0.00 H new ATOM 0 HA THR A 5 -32.924 35.095 154.372 1.00 0.00 H new ATOM 0 HB THR A 5 -30.880 33.279 154.906 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.161 32.686 152.773 1.00 0.00 H new ATOM 0 HG21 THR A 5 -32.243 31.728 153.539 1.00 0.00 H new ATOM 0 HG22 THR A 5 -33.277 32.781 154.534 1.00 0.00 H new ATOM 0 HG23 THR A 5 -33.077 33.114 152.797 1.00 0.00 H new ATOM 63 N PRO A 6 -31.572 35.180 156.627 1.00 0.00 N ATOM 64 CA PRO A 6 -31.009 35.634 157.926 1.00 0.00 C ATOM 65 C PRO A 6 -29.617 35.055 158.184 1.00 0.00 C ATOM 66 O PRO A 6 -29.479 33.914 158.632 1.00 0.00 O ATOM 67 CB PRO A 6 -32.020 35.140 158.974 1.00 0.00 C ATOM 68 CG PRO A 6 -33.115 34.434 158.227 1.00 0.00 C ATOM 69 CD PRO A 6 -32.602 34.161 156.816 1.00 0.00 C ATOM 0 HA PRO A 6 -30.873 36.715 157.951 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -31.541 34.466 159.685 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -32.421 35.976 159.548 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -33.381 33.502 158.726 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -34.016 35.047 158.196 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -32.193 33.155 156.725 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -33.397 34.251 156.075 1.00 0.00 H new ATOM 77 N LEU A 7 -28.587 35.853 157.904 1.00 0.00 N ATOM 78 CA LEU A 7 -27.212 35.412 158.113 1.00 0.00 C ATOM 79 C LEU A 7 -26.241 36.576 157.937 1.00 0.00 C ATOM 80 O LEU A 7 -25.689 36.780 156.856 1.00 0.00 O ATOM 81 CB LEU A 7 -26.864 34.297 157.123 1.00 0.00 C ATOM 82 CG LEU A 7 -25.491 33.714 157.464 1.00 0.00 C ATOM 83 CD1 LEU A 7 -25.550 33.035 158.832 1.00 0.00 C ATOM 84 CD2 LEU A 7 -25.095 32.686 156.402 1.00 0.00 C ATOM 0 H LEU A 7 -28.679 36.800 157.535 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.123 35.033 159.131 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.622 33.514 157.161 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.861 34.689 156.106 1.00 0.00 H new ATOM 0 HG LEU A 7 -24.753 34.516 157.488 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -24.572 32.620 159.075 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -25.832 33.766 159.589 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -26.289 32.234 158.809 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -24.117 32.271 156.645 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -25.834 31.885 156.378 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -25.052 33.169 155.426 1.00 0.00 H new