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 26:sc= 0.65 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.803 USER MOD ----------------------------------------------------------------- ATOM 21 N THR A 3 -31.658 43.393 151.649 1.00 0.00 N ATOM 22 CA THR A 3 -31.602 43.438 153.110 1.00 0.00 C ATOM 23 C THR A 3 -31.387 42.046 153.702 1.00 0.00 C ATOM 24 O THR A 3 -31.927 41.723 154.761 1.00 0.00 O ATOM 25 CB THR A 3 -32.901 44.030 153.661 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.433 44.955 152.722 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.619 44.747 154.982 1.00 0.00 C ATOM 0 HA THR A 3 -30.758 44.066 153.394 1.00 0.00 H new ATOM 0 HB THR A 3 -33.621 43.230 153.832 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.123 44.722 151.822 1.00 0.00 H new ATOM 0 HG21 THR A 3 -33.546 45.168 155.373 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.211 44.037 155.702 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.899 45.548 154.815 1.00 0.00 H new ATOM 35 N THR A 4 -30.600 41.224 153.014 1.00 0.00 N ATOM 36 CA THR A 4 -30.328 39.870 153.486 1.00 0.00 C ATOM 37 C THR A 4 -29.106 39.854 154.398 1.00 0.00 C ATOM 38 O THR A 4 -28.078 40.454 154.082 1.00 0.00 O ATOM 39 CB THR A 4 -30.091 38.939 152.295 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.219 38.980 151.432 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.880 37.510 152.794 1.00 0.00 C ATOM 0 H THR A 4 -30.143 41.469 152.136 1.00 0.00 H new ATOM 0 HA THR A 4 -31.193 39.523 154.052 1.00 0.00 H new ATOM 0 HB THR A 4 -29.204 39.265 151.751 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.068 38.385 150.668 1.00 0.00 H new ATOM 0 HG21 THR A 4 -29.711 36.849 151.944 1.00 0.00 H new ATOM 0 HG22 THR A 4 -29.014 37.480 153.455 1.00 0.00 H new ATOM 0 HG23 THR A 4 -30.764 37.181 153.340 1.00 0.00 H new ATOM 49 N THR A 5 -29.224 39.166 155.528 1.00 0.00 N ATOM 50 CA THR A 5 -28.120 39.080 156.477 1.00 0.00 C ATOM 51 C THR A 5 -27.135 37.994 156.058 1.00 0.00 C ATOM 52 O THR A 5 -27.340 37.308 155.056 1.00 0.00 O ATOM 53 CB THR A 5 -28.656 38.774 157.877 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.349 37.428 158.215 1.00 0.00 O ATOM 55 CG2 THR A 5 -30.172 38.975 157.900 1.00 0.00 C ATOM 0 H THR A 5 -30.066 38.663 155.808 1.00 0.00 H new ATOM 0 HA THR A 5 -27.602 40.039 156.489 1.00 0.00 H new ATOM 0 HB THR A 5 -28.192 39.446 158.600 1.00 0.00 H new ATOM 0 HG1 THR A 5 -28.690 37.230 159.112 1.00 0.00 H new ATOM 0 HG21 THR A 5 -30.553 38.757 158.898 1.00 0.00 H new ATOM 0 HG22 THR A 5 -30.406 40.007 157.640 1.00 0.00 H new ATOM 0 HG23 THR A 5 -30.639 38.304 157.179 1.00 0.00 H new ATOM 63 N PRO A 6 -26.078 37.830 156.805 1.00 0.00 N ATOM 64 CA PRO A 6 -25.036 36.808 156.523 1.00 0.00 C ATOM 65 C PRO A 6 -25.502 35.401 156.891 1.00 0.00 C ATOM 66 O PRO A 6 -24.694 34.540 157.238 1.00 0.00 O ATOM 67 CB PRO A 6 -23.838 37.228 157.389 1.00 0.00 C ATOM 68 CG PRO A 6 -24.243 38.472 158.124 1.00 0.00 C ATOM 69 CD PRO A 6 -25.761 38.605 158.004 1.00 0.00 C ATOM 0 HA PRO A 6 -24.794 36.766 155.461 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -23.572 36.436 158.089 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -22.961 37.414 156.769 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -23.945 38.413 159.171 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -23.747 39.346 157.701 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.269 38.210 158.883 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.066 39.646 157.901 1.00 0.00 H new ATOM 77 N LEU A 7 -26.810 35.176 156.813 1.00 0.00 N ATOM 78 CA LEU A 7 -27.371 33.871 157.140 1.00 0.00 C ATOM 79 C LEU A 7 -26.791 33.353 158.452 1.00 0.00 C ATOM 80 O LEU A 7 -26.573 32.152 158.615 1.00 0.00 O ATOM 81 CB LEU A 7 -27.069 32.877 156.018 1.00 0.00 C ATOM 82 CG LEU A 7 -28.287 31.980 155.789 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.033 31.071 154.585 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.528 31.121 157.032 1.00 0.00 C ATOM 0 H LEU A 7 -27.496 35.875 156.528 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.450 33.977 157.250 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.820 33.412 155.101 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.201 32.271 156.279 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.163 32.600 155.598 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.901 30.432 154.422 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -27.860 31.681 153.699 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.157 30.451 154.775 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.396 30.482 156.870 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.651 30.502 157.222 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.709 31.767 157.891 1.00 0.00 H new