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 -21:sc= 0.819 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 59:sc= 0.258 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -32.740 41.549 151.099 1.00 0.00 N ATOM 22 CA THR A 3 -32.329 41.634 152.496 1.00 0.00 C ATOM 23 C THR A 3 -30.899 41.133 152.665 1.00 0.00 C ATOM 24 O THR A 3 -30.624 39.944 152.499 1.00 0.00 O ATOM 25 CB THR A 3 -33.271 40.801 153.369 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.990 39.890 152.549 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.252 41.726 154.090 1.00 0.00 C ATOM 0 HA THR A 3 -32.375 42.678 152.806 1.00 0.00 H new ATOM 0 HB THR A 3 -32.690 40.247 154.106 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.986 40.210 151.623 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.922 41.132 154.711 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.699 42.425 154.718 1.00 0.00 H new ATOM 0 HG23 THR A 3 -34.835 42.282 153.356 1.00 0.00 H new ATOM 35 N THR A 4 -29.992 42.046 152.996 1.00 0.00 N ATOM 36 CA THR A 4 -28.591 41.685 153.185 1.00 0.00 C ATOM 37 C THR A 4 -28.334 41.283 154.634 1.00 0.00 C ATOM 38 O THR A 4 -27.956 42.113 155.460 1.00 0.00 O ATOM 39 CB THR A 4 -27.693 42.865 152.812 1.00 0.00 C ATOM 40 OG1 THR A 4 -27.811 43.128 151.422 1.00 0.00 O ATOM 41 CG2 THR A 4 -26.239 42.529 153.148 1.00 0.00 C ATOM 0 H THR A 4 -30.199 43.035 153.138 1.00 0.00 H new ATOM 0 HA THR A 4 -28.362 40.838 152.539 1.00 0.00 H new ATOM 0 HB THR A 4 -27.999 43.746 153.376 1.00 0.00 H new ATOM 0 HG1 THR A 4 -27.237 43.885 151.182 1.00 0.00 H new ATOM 0 HG21 THR A 4 -25.600 43.371 152.882 1.00 0.00 H new ATOM 0 HG22 THR A 4 -26.149 42.329 154.216 1.00 0.00 H new ATOM 0 HG23 THR A 4 -25.930 41.647 152.586 1.00 0.00 H new ATOM 49 N THR A 5 -28.539 40.005 154.934 1.00 0.00 N ATOM 50 CA THR A 5 -28.326 39.504 156.287 1.00 0.00 C ATOM 51 C THR A 5 -28.064 38.002 156.268 1.00 0.00 C ATOM 52 O THR A 5 -28.925 37.205 156.639 1.00 0.00 O ATOM 53 CB THR A 5 -29.553 39.799 157.152 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.722 39.354 156.480 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.650 41.304 157.408 1.00 0.00 C ATOM 0 H THR A 5 -28.850 39.302 154.264 1.00 0.00 H new ATOM 0 HA THR A 5 -27.455 40.007 156.707 1.00 0.00 H new ATOM 0 HB THR A 5 -29.460 39.277 158.104 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.653 38.392 156.305 1.00 0.00 H new ATOM 0 HG21 THR A 5 -30.525 41.513 158.024 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.752 41.644 157.925 1.00 0.00 H new ATOM 0 HG23 THR A 5 -29.742 41.830 156.458 1.00 0.00 H new ATOM 63 N PRO A 6 -26.895 37.610 155.841 1.00 0.00 N ATOM 64 CA PRO A 6 -26.497 36.178 155.767 1.00 0.00 C ATOM 65 C PRO A 6 -26.172 35.603 157.143 1.00 0.00 C ATOM 66 O PRO A 6 -25.334 36.140 157.868 1.00 0.00 O ATOM 67 CB PRO A 6 -25.253 36.172 154.866 1.00 0.00 C ATOM 68 CG PRO A 6 -24.995 37.594 154.462 1.00 0.00 C ATOM 69 CD PRO A 6 -25.822 38.489 155.382 1.00 0.00 C ATOM 0 HA PRO A 6 -27.304 35.557 155.378 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.395 35.760 155.397 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.415 35.546 153.989 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -23.935 37.831 154.548 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.273 37.753 153.420 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.228 38.866 156.215 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.214 39.357 154.851 1.00 0.00 H new ATOM 77 N LEU A 7 -26.841 34.510 157.496 1.00 0.00 N ATOM 78 CA LEU A 7 -26.615 33.872 158.787 1.00 0.00 C ATOM 79 C LEU A 7 -25.500 32.835 158.685 1.00 0.00 C ATOM 80 O LEU A 7 -24.869 32.690 157.637 1.00 0.00 O ATOM 81 CB LEU A 7 -27.900 33.195 159.268 1.00 0.00 C ATOM 82 CG LEU A 7 -28.563 34.063 160.340 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.681 34.094 161.589 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.739 35.486 159.806 1.00 0.00 C ATOM 0 H LEU A 7 -27.539 34.051 156.911 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.319 34.639 159.502 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -28.582 33.048 158.430 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -27.675 32.208 159.672 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.538 33.646 160.593 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.153 34.712 162.353 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -27.554 33.081 161.970 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -26.706 34.511 161.336 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.211 36.105 160.569 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.764 35.903 159.553 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.367 35.465 158.915 1.00 0.00 H new