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 -66:sc= 1.15 USER MOD Single : A 4 THR OG1 : rot -61:sc= 0.998 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -30.632 42.600 152.306 1.00 0.00 N ATOM 22 CA THR A 3 -30.523 41.731 153.472 1.00 0.00 C ATOM 23 C THR A 3 -31.600 40.651 153.439 1.00 0.00 C ATOM 24 O THR A 3 -32.645 40.783 154.075 1.00 0.00 O ATOM 25 CB THR A 3 -30.665 42.556 154.753 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.218 41.743 155.780 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.585 43.750 154.495 1.00 0.00 C ATOM 0 HA THR A 3 -29.544 41.252 153.454 1.00 0.00 H new ATOM 0 HB THR A 3 -29.684 42.917 155.063 1.00 0.00 H new ATOM 0 HG1 THR A 3 -32.137 41.499 155.545 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.685 44.336 155.408 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.160 44.373 153.708 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.567 43.392 154.184 1.00 0.00 H new ATOM 35 N THR A 4 -31.336 39.583 152.694 1.00 0.00 N ATOM 36 CA THR A 4 -32.290 38.486 152.584 1.00 0.00 C ATOM 37 C THR A 4 -32.048 37.454 153.681 1.00 0.00 C ATOM 38 O THR A 4 -31.834 36.274 153.401 1.00 0.00 O ATOM 39 CB THR A 4 -32.161 37.815 151.214 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.994 36.665 151.171 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.708 37.405 150.979 1.00 0.00 C ATOM 0 H THR A 4 -30.476 39.454 152.161 1.00 0.00 H new ATOM 0 HA THR A 4 -33.295 38.892 152.696 1.00 0.00 H new ATOM 0 HB THR A 4 -32.468 38.515 150.436 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.709 36.029 151.859 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.618 36.927 150.003 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.071 38.289 151.011 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.397 36.706 151.755 1.00 0.00 H new ATOM 49 N THR A 5 -32.085 37.907 154.930 1.00 0.00 N ATOM 50 CA THR A 5 -31.868 37.013 156.063 1.00 0.00 C ATOM 51 C THR A 5 -30.457 36.436 156.027 1.00 0.00 C ATOM 52 O THR A 5 -30.262 35.265 155.702 1.00 0.00 O ATOM 53 CB THR A 5 -32.890 35.874 156.032 1.00 0.00 C ATOM 54 OG1 THR A 5 -34.160 36.389 155.658 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.984 35.234 157.418 1.00 0.00 C ATOM 0 H THR A 5 -32.262 38.879 155.183 1.00 0.00 H new ATOM 0 HA THR A 5 -31.990 37.585 156.983 1.00 0.00 H new ATOM 0 HB THR A 5 -32.576 35.122 155.308 1.00 0.00 H new ATOM 0 HG1 THR A 5 -34.815 35.660 155.636 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.712 34.423 157.396 1.00 0.00 H new ATOM 0 HG22 THR A 5 -32.009 34.839 157.703 1.00 0.00 H new ATOM 0 HG23 THR A 5 -33.298 35.984 158.144 1.00 0.00 H new ATOM 63 N PRO A 6 -29.480 37.236 156.355 1.00 0.00 N ATOM 64 CA PRO A 6 -28.055 36.813 156.368 1.00 0.00 C ATOM 65 C PRO A 6 -27.728 35.942 157.579 1.00 0.00 C ATOM 66 O PRO A 6 -28.119 36.253 158.702 1.00 0.00 O ATOM 67 CB PRO A 6 -27.264 38.130 156.414 1.00 0.00 C ATOM 68 CG PRO A 6 -28.268 39.245 156.423 1.00 0.00 C ATOM 69 CD PRO A 6 -29.628 38.636 156.751 1.00 0.00 C ATOM 0 HA PRO A 6 -27.810 36.203 155.499 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.634 38.171 157.303 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.603 38.213 155.551 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.997 39.999 157.162 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.295 39.744 155.454 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.865 38.730 157.811 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -30.431 39.126 156.200 1.00 0.00 H new ATOM 77 N LEU A 7 -27.007 34.851 157.339 1.00 0.00 N ATOM 78 CA LEU A 7 -26.634 33.943 158.416 1.00 0.00 C ATOM 79 C LEU A 7 -25.452 34.500 159.202 1.00 0.00 C ATOM 80 O LEU A 7 -25.533 34.683 160.417 1.00 0.00 O ATOM 81 CB LEU A 7 -26.265 32.574 157.840 1.00 0.00 C ATOM 82 CG LEU A 7 -27.529 31.875 157.336 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.255 31.252 155.966 1.00 0.00 C ATOM 84 CD2 LEU A 7 -27.931 30.776 158.322 1.00 0.00 C ATOM 0 H LEU A 7 -26.672 34.576 156.416 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.486 33.838 159.088 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.552 32.691 157.024 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -25.780 31.965 158.603 1.00 0.00 H new ATOM 0 HG LEU A 7 -28.337 32.602 157.251 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.155 30.754 155.606 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -26.967 32.033 155.262 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -26.448 30.525 156.052 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.832 30.277 157.964 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.123 30.049 158.406 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.125 31.217 159.300 1.00 0.00 H new