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 Single : A 3 THR OG1 : rot 180:sc= -0.12! USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 11:sc= 0.789! USER MOD Single : A 8 LYS NZ :NH3+ -162:sc= -0.0208 (180deg=-0.315) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -30.919 41.401 148.312 1.00 0.00 C HETATM 2 O ACE A 1 -32.094 41.270 148.657 1.00 0.00 O HETATM 3 CH3 ACE A 1 -30.561 42.045 146.977 1.00 0.00 C HETATM 0 H1 ACE A 1 -29.950 42.931 147.152 1.00 0.00 H new HETATM 0 H2 ACE A 1 -30.003 41.334 146.368 1.00 0.00 H new HETATM 0 H3 ACE A 1 -31.474 42.331 146.455 1.00 0.00 H new ATOM 7 N PRO A 2 -29.928 41.002 149.062 1.00 0.00 N ATOM 8 CA PRO A 2 -30.124 40.355 150.388 1.00 0.00 C ATOM 9 C PRO A 2 -31.169 41.082 151.229 1.00 0.00 C ATOM 10 O PRO A 2 -31.437 42.265 151.019 1.00 0.00 O ATOM 11 CB PRO A 2 -28.741 40.426 151.056 1.00 0.00 C ATOM 12 CG PRO A 2 -27.820 41.110 150.088 1.00 0.00 C ATOM 13 CD PRO A 2 -28.510 41.122 148.727 1.00 0.00 C ATOM 0 HA PRO A 2 -30.493 39.334 150.287 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -28.794 40.979 151.994 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -28.376 39.427 151.295 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.604 42.126 150.417 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -26.867 40.585 150.030 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -28.303 42.042 148.180 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -28.175 40.296 148.100 1.00 0.00 H new ATOM 21 N THR A 3 -31.757 40.365 152.182 1.00 0.00 N ATOM 22 CA THR A 3 -32.772 40.952 153.049 1.00 0.00 C ATOM 23 C THR A 3 -32.145 41.451 154.346 1.00 0.00 C ATOM 24 O THR A 3 -31.243 42.289 154.330 1.00 0.00 O ATOM 25 CB THR A 3 -33.851 39.914 153.368 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.312 38.924 154.232 1.00 0.00 O ATOM 27 CG2 THR A 3 -34.328 39.258 152.071 1.00 0.00 C ATOM 0 H THR A 3 -31.550 39.385 152.372 1.00 0.00 H new ATOM 0 HA THR A 3 -33.223 41.797 152.528 1.00 0.00 H new ATOM 0 HB THR A 3 -34.694 40.403 153.857 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.002 38.259 154.439 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.096 38.519 152.298 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.741 40.019 151.409 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.487 38.768 151.580 1.00 0.00 H new ATOM 35 N THR A 4 -32.628 40.931 155.470 1.00 0.00 N ATOM 36 CA THR A 4 -32.107 41.332 156.773 1.00 0.00 C ATOM 37 C THR A 4 -30.932 40.445 157.175 1.00 0.00 C ATOM 38 O THR A 4 -31.052 39.611 158.073 1.00 0.00 O ATOM 39 CB THR A 4 -33.209 41.234 157.828 1.00 0.00 C ATOM 40 OG1 THR A 4 -34.376 41.892 157.355 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.737 41.897 159.124 1.00 0.00 C ATOM 0 H THR A 4 -33.374 40.236 155.506 1.00 0.00 H new ATOM 0 HA THR A 4 -31.762 42.364 156.705 1.00 0.00 H new ATOM 0 HB THR A 4 -33.436 40.185 158.020 1.00 0.00 H new ATOM 0 HG1 THR A 4 -35.084 41.828 158.030 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.523 41.827 159.876 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.842 41.391 159.486 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.509 42.946 158.934 1.00 0.00 H new ATOM 49 N THR A 5 -29.800 40.632 156.506 1.00 0.00 N ATOM 50 CA THR A 5 -28.610 39.843 156.803 1.00 0.00 C ATOM 51 C THR A 5 -28.934 38.353 156.772 1.00 0.00 C ATOM 52 O THR A 5 -29.021 37.703 157.813 1.00 0.00 O ATOM 53 CB THR A 5 -28.065 40.220 158.182 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.954 39.751 159.186 1.00 0.00 O ATOM 55 CG2 THR A 5 -27.932 41.740 158.283 1.00 0.00 C ATOM 0 H THR A 5 -29.681 41.317 155.760 1.00 0.00 H new ATOM 0 HA THR A 5 -27.857 40.055 156.044 1.00 0.00 H new ATOM 0 HB THR A 5 -27.085 39.763 158.323 1.00 0.00 H new ATOM 0 HG1 THR A 5 -29.613 39.147 158.784 1.00 0.00 H new ATOM 0 HG21 THR A 5 -27.544 42.007 159.266 1.00 0.00 H new ATOM 0 HG22 THR A 5 -27.248 42.097 157.513 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.910 42.201 158.142 1.00 0.00 H new ATOM 63 N PRO A 6 -29.110 37.809 155.598 1.00 0.00 N ATOM 64 CA PRO A 6 -29.430 36.369 155.412 1.00 0.00 C ATOM 65 C PRO A 6 -28.207 35.480 155.622 1.00 0.00 C ATOM 66 O PRO A 6 -27.359 35.355 154.737 1.00 0.00 O ATOM 67 CB PRO A 6 -29.933 36.271 153.962 1.00 0.00 C ATOM 68 CG PRO A 6 -29.882 37.656 153.387 1.00 0.00 C ATOM 69 CD PRO A 6 -29.026 38.511 154.319 1.00 0.00 C ATOM 0 HA PRO A 6 -30.166 36.025 156.138 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -29.310 35.589 153.383 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -30.949 35.878 153.932 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -29.456 37.639 152.384 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -30.886 38.072 153.300 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -27.997 38.582 153.967 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.408 39.529 154.394 1.00 0.00 H new ATOM 77 N LEU A 7 -28.123 34.866 156.797 1.00 0.00 N ATOM 78 CA LEU A 7 -27.000 33.991 157.112 1.00 0.00 C ATOM 79 C LEU A 7 -25.700 34.789 157.177 1.00 0.00 C ATOM 80 O LEU A 7 -25.573 35.838 156.544 1.00 0.00 O ATOM 81 CB LEU A 7 -26.875 32.896 156.051 1.00 0.00 C ATOM 82 CG LEU A 7 -26.133 31.696 156.639 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.139 30.730 157.267 1.00 0.00 C ATOM 84 CD2 LEU A 7 -25.363 30.979 155.527 1.00 0.00 C ATOM 0 H LEU A 7 -28.814 34.957 157.542 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.183 33.534 158.085 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.864 32.593 155.708 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.340 33.277 155.181 1.00 0.00 H new ATOM 0 HG LEU A 7 -25.435 32.039 157.403 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -26.609 29.875 157.686 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -27.688 31.240 158.059 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.838 30.386 156.505 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -24.833 30.123 155.945 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -26.061 30.636 154.764 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -24.645 31.667 155.080 1.00 0.00 H new ATOM 96 N LYS A 8 -24.740 34.285 157.943 1.00 0.00 N ATOM 97 CA LYS A 8 -23.454 34.961 158.082 1.00 0.00 C ATOM 98 C LYS A 8 -22.519 34.570 156.943 1.00 0.00 C ATOM 99 O LYS A 8 -21.480 33.952 157.175 1.00 0.00 O ATOM 100 CB LYS A 8 -22.812 34.591 159.421 1.00 0.00 C ATOM 101 CG LYS A 8 -23.827 34.798 160.548 1.00 0.00 C ATOM 102 CD LYS A 8 -24.213 33.442 161.142 1.00 0.00 C ATOM 103 CE LYS A 8 -25.214 33.649 162.281 1.00 0.00 C ATOM 104 NZ LYS A 8 -24.529 34.303 163.430 1.00 0.00 N ATOM 0 H LYS A 8 -24.825 33.418 158.474 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.624 36.037 158.045 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.480 33.553 159.403 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.929 35.206 159.595 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -23.402 35.438 161.321 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -24.713 35.305 160.165 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -24.649 32.807 160.371 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -23.325 32.930 161.513 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -26.046 34.266 161.941 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -25.633 32.691 162.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -25.096 34.172 164.292 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -23.591 33.875 163.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -24.421 35.319 163.237 1.00 0.00 H new HETATM 118 N NH2 A 9 -22.828 34.896 155.717 1.00 0.00 N TER 121 NH2 A 9