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 -23:sc= 0.662 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.701 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -31.908 43.284 152.669 1.00 0.00 N ATOM 22 CA THR A 3 -31.478 43.787 153.968 1.00 0.00 C ATOM 23 C THR A 3 -30.490 42.821 154.615 1.00 0.00 C ATOM 24 O THR A 3 -29.279 43.034 154.569 1.00 0.00 O ATOM 25 CB THR A 3 -32.689 43.971 154.885 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.470 42.783 154.878 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.535 45.143 154.386 1.00 0.00 C ATOM 0 HA THR A 3 -30.986 44.748 153.820 1.00 0.00 H new ATOM 0 HB THR A 3 -32.350 44.178 155.900 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.287 42.276 154.060 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.397 45.273 155.040 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.935 46.053 154.391 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.876 44.939 153.371 1.00 0.00 H new ATOM 35 N THR A 4 -31.016 41.759 155.216 1.00 0.00 N ATOM 36 CA THR A 4 -30.170 40.767 155.870 1.00 0.00 C ATOM 37 C THR A 4 -29.761 39.678 154.883 1.00 0.00 C ATOM 38 O THR A 4 -30.544 39.287 154.017 1.00 0.00 O ATOM 39 CB THR A 4 -30.918 40.136 157.047 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.002 39.359 156.556 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.453 41.238 157.964 1.00 0.00 C ATOM 0 H THR A 4 -32.016 41.564 155.264 1.00 0.00 H new ATOM 0 HA THR A 4 -29.273 41.267 156.236 1.00 0.00 H new ATOM 0 HB THR A 4 -30.237 39.497 157.609 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.481 38.953 157.309 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.985 40.788 158.802 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.621 41.834 158.341 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.134 41.879 157.404 1.00 0.00 H new ATOM 49 N THR A 5 -28.532 39.193 155.021 1.00 0.00 N ATOM 50 CA THR A 5 -28.029 38.150 154.134 1.00 0.00 C ATOM 51 C THR A 5 -28.496 36.776 154.606 1.00 0.00 C ATOM 52 O THR A 5 -29.174 36.655 155.627 1.00 0.00 O ATOM 53 CB THR A 5 -26.500 38.186 154.099 1.00 0.00 C ATOM 54 OG1 THR A 5 -25.984 37.083 154.830 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.004 39.492 154.722 1.00 0.00 C ATOM 0 H THR A 5 -27.870 39.502 155.733 1.00 0.00 H new ATOM 0 HA THR A 5 -28.419 38.331 153.133 1.00 0.00 H new ATOM 0 HB THR A 5 -26.159 38.127 153.065 1.00 0.00 H new ATOM 0 HG1 THR A 5 -25.005 37.105 154.807 1.00 0.00 H new ATOM 0 HG21 THR A 5 -24.915 39.517 154.697 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.399 40.337 154.158 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.344 39.554 155.756 1.00 0.00 H new ATOM 63 N PRO A 6 -28.143 35.749 153.882 1.00 0.00 N ATOM 64 CA PRO A 6 -28.519 34.350 154.221 1.00 0.00 C ATOM 65 C PRO A 6 -27.690 33.800 155.379 1.00 0.00 C ATOM 66 O PRO A 6 -26.525 33.441 155.206 1.00 0.00 O ATOM 67 CB PRO A 6 -28.249 33.557 152.932 1.00 0.00 C ATOM 68 CG PRO A 6 -27.737 34.534 151.915 1.00 0.00 C ATOM 69 CD PRO A 6 -27.346 35.809 152.659 1.00 0.00 C ATOM 0 HA PRO A 6 -29.556 34.281 154.550 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.519 32.768 153.111 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -29.160 33.074 152.578 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.879 34.121 151.385 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.502 34.745 151.168 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.278 35.835 152.877 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.574 36.700 152.075 1.00 0.00 H new ATOM 77 N LEU A 7 -28.299 33.736 156.558 1.00 0.00 N ATOM 78 CA LEU A 7 -27.608 33.227 157.737 1.00 0.00 C ATOM 79 C LEU A 7 -26.268 33.932 157.918 1.00 0.00 C ATOM 80 O LEU A 7 -25.297 33.626 157.224 1.00 0.00 O ATOM 81 CB LEU A 7 -27.382 31.720 157.600 1.00 0.00 C ATOM 82 CG LEU A 7 -27.920 31.007 158.842 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.249 31.581 160.091 1.00 0.00 C ATOM 84 CD2 LEU A 7 -29.432 31.220 158.934 1.00 0.00 C ATOM 0 H LEU A 7 -29.262 34.028 156.722 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.228 33.422 158.612 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.884 31.346 156.707 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.319 31.511 157.480 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.705 29.941 158.772 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.632 31.073 160.976 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -26.171 31.433 160.026 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.465 32.647 160.163 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.818 30.713 159.818 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.646 32.287 159.005 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.912 30.813 158.044 1.00 0.00 H new