USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 64 hydrogens (5 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 Set 1.1: A 3 THR OG1 : rot 180:sc= -0.363 USER MOD Set 1.2: A 4 THR OG1 : rot 180:sc= -0.181 USER MOD Single : A 5 THR OG1 : rot 165:sc= -1.62! USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= -0.0544 (180deg=-0.979) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.078 40.264 150.905 1.00 0.00 C HETATM 2 O ACE A 1 -30.855 40.401 150.883 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.709 38.902 151.177 1.00 0.00 C HETATM 0 H1 ACE A 1 -33.331 38.961 152.070 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.323 38.609 150.326 1.00 0.00 H new HETATM 0 H3 ACE A 1 -31.924 38.161 151.330 1.00 0.00 H new ATOM 7 N PRO A 2 -32.892 41.264 150.698 1.00 0.00 N ATOM 8 CA PRO A 2 -32.422 42.648 150.421 1.00 0.00 C ATOM 9 C PRO A 2 -31.913 43.341 151.682 1.00 0.00 C ATOM 10 O PRO A 2 -31.084 44.248 151.612 1.00 0.00 O ATOM 11 CB PRO A 2 -33.660 43.369 149.865 1.00 0.00 C ATOM 12 CG PRO A 2 -34.778 42.368 149.843 1.00 0.00 C ATOM 13 CD PRO A 2 -34.351 41.183 150.706 1.00 0.00 C ATOM 0 HA PRO A 2 -31.581 42.656 149.727 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -33.920 44.224 150.488 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -33.466 43.752 148.863 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -35.697 42.811 150.228 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -34.983 42.045 148.822 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -34.752 41.258 151.717 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -34.703 40.238 150.293 1.00 0.00 H new ATOM 21 N THR A 3 -32.416 42.909 152.834 1.00 0.00 N ATOM 22 CA THR A 3 -32.005 43.495 154.104 1.00 0.00 C ATOM 23 C THR A 3 -30.584 43.069 154.456 1.00 0.00 C ATOM 24 O THR A 3 -29.724 43.906 154.729 1.00 0.00 O ATOM 25 CB THR A 3 -32.962 43.058 155.216 1.00 0.00 C ATOM 26 OG1 THR A 3 -32.858 41.653 155.402 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.397 43.418 154.828 1.00 0.00 C ATOM 0 H THR A 3 -33.104 42.160 152.914 1.00 0.00 H new ATOM 0 HA THR A 3 -32.033 44.580 154.007 1.00 0.00 H new ATOM 0 HB THR A 3 -32.700 43.569 156.143 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.469 41.371 156.115 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.077 43.106 155.621 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.476 44.496 154.685 1.00 0.00 H new ATOM 0 HG23 THR A 3 -34.662 42.909 153.901 1.00 0.00 H new ATOM 35 N THR A 4 -30.345 41.762 154.449 1.00 0.00 N ATOM 36 CA THR A 4 -29.023 41.235 154.769 1.00 0.00 C ATOM 37 C THR A 4 -28.780 39.917 154.039 1.00 0.00 C ATOM 38 O THR A 4 -29.564 39.520 153.178 1.00 0.00 O ATOM 39 CB THR A 4 -28.901 41.014 156.278 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.927 41.736 156.945 1.00 0.00 O ATOM 41 CG2 THR A 4 -27.534 41.505 156.758 1.00 0.00 C ATOM 0 H THR A 4 -31.043 41.053 154.227 1.00 0.00 H new ATOM 0 HA THR A 4 -28.276 41.959 154.446 1.00 0.00 H new ATOM 0 HB THR A 4 -29.001 39.951 156.500 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.851 41.594 157.912 1.00 0.00 H new ATOM 0 HG21 THR A 4 -27.448 41.347 157.833 1.00 0.00 H new ATOM 0 HG22 THR A 4 -26.748 40.951 156.246 1.00 0.00 H new ATOM 0 HG23 THR A 4 -27.431 42.568 156.538 1.00 0.00 H new ATOM 49 N THR A 5 -27.688 39.245 154.390 1.00 0.00 N ATOM 50 CA THR A 5 -27.351 37.974 153.761 1.00 0.00 C ATOM 51 C THR A 5 -28.121 36.832 154.417 1.00 0.00 C ATOM 52 O THR A 5 -28.879 37.041 155.363 1.00 0.00 O ATOM 53 CB THR A 5 -25.847 37.714 153.880 1.00 0.00 C ATOM 54 OG1 THR A 5 -25.621 36.690 154.839 1.00 0.00 O ATOM 55 CG2 THR A 5 -25.140 38.996 154.321 1.00 0.00 C ATOM 0 H THR A 5 -27.026 39.557 155.101 1.00 0.00 H new ATOM 0 HA THR A 5 -27.627 38.026 152.708 1.00 0.00 H new ATOM 0 HB THR A 5 -25.453 37.400 152.913 1.00 0.00 H new ATOM 0 HG1 THR A 5 -24.704 36.356 154.751 1.00 0.00 H new ATOM 0 HG21 THR A 5 -24.069 38.810 154.406 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.315 39.780 153.584 1.00 0.00 H new ATOM 0 HG23 THR A 5 -25.531 39.313 155.288 1.00 0.00 H new ATOM 63 N PRO A 6 -27.936 35.636 153.928 1.00 0.00 N ATOM 64 CA PRO A 6 -28.612 34.425 154.468 1.00 0.00 C ATOM 65 C PRO A 6 -27.996 33.967 155.787 1.00 0.00 C ATOM 66 O PRO A 6 -26.954 33.311 155.802 1.00 0.00 O ATOM 67 CB PRO A 6 -28.421 33.360 153.377 1.00 0.00 C ATOM 68 CG PRO A 6 -27.650 34.005 152.264 1.00 0.00 C ATOM 69 CD PRO A 6 -27.060 35.305 152.806 1.00 0.00 C ATOM 0 HA PRO A 6 -29.662 34.617 154.691 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.882 32.498 153.770 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -29.385 32.998 153.019 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.859 33.343 151.912 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.301 34.205 151.413 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.027 35.173 153.129 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.060 36.091 152.051 1.00 0.00 H new ATOM 77 N LEU A 7 -28.647 34.316 156.892 1.00 0.00 N ATOM 78 CA LEU A 7 -28.155 33.934 158.210 1.00 0.00 C ATOM 79 C LEU A 7 -26.641 34.103 158.285 1.00 0.00 C ATOM 80 O LEU A 7 -25.896 33.121 158.289 1.00 0.00 O ATOM 81 CB LEU A 7 -28.523 32.478 158.504 1.00 0.00 C ATOM 82 CG LEU A 7 -28.189 32.151 159.961 1.00 0.00 C ATOM 83 CD1 LEU A 7 -29.085 32.974 160.888 1.00 0.00 C ATOM 84 CD2 LEU A 7 -28.427 30.661 160.215 1.00 0.00 C ATOM 0 H LEU A 7 -29.510 34.859 156.901 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.620 34.582 158.953 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -29.585 32.315 158.318 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -27.977 31.812 157.836 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.144 32.393 160.157 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.847 32.741 161.926 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.918 34.036 160.707 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.130 32.733 160.693 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.189 30.426 161.253 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.472 30.421 160.019 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -27.789 30.073 159.555 1.00 0.00 H new ATOM 96 N LYS A 8 -26.192 35.351 158.345 1.00 0.00 N ATOM 97 CA LYS A 8 -24.763 35.637 158.420 1.00 0.00 C ATOM 98 C LYS A 8 -24.037 35.055 157.212 1.00 0.00 C ATOM 99 O LYS A 8 -24.604 34.976 156.123 1.00 0.00 O ATOM 100 CB LYS A 8 -24.180 35.045 159.704 1.00 0.00 C ATOM 101 CG LYS A 8 -25.055 35.443 160.894 1.00 0.00 C ATOM 102 CD LYS A 8 -24.489 34.823 162.174 1.00 0.00 C ATOM 103 CE LYS A 8 -24.711 35.780 163.347 1.00 0.00 C ATOM 104 NZ LYS A 8 -26.094 36.332 163.282 1.00 0.00 N ATOM 0 H LYS A 8 -26.791 36.176 158.343 1.00 0.00 H new ATOM 0 HA LYS A 8 -24.626 36.718 158.425 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -24.127 33.959 159.625 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -23.161 35.403 159.852 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -25.089 36.528 160.987 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -26.079 35.105 160.735 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -24.975 33.868 162.373 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -23.425 34.620 162.053 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -24.561 35.256 164.291 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -23.982 36.590 163.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -26.418 36.571 164.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -26.099 37.188 162.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -26.732 35.622 162.868 1.00 0.00 H new HETATM 118 N NH2 A 9 -22.806 34.638 157.342 1.00 0.00 N TER 121 NH2 A 9