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 4 THR OG1 : rot 180:sc= -1.12 USER MOD Set 1.2: A 5 THR OG1 : rot 34:sc= 0.0842 USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.0129 USER MOD Single : A 8 LYS NZ :NH3+ 159:sc= -0.014 (180deg=-0.34) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.876 42.965 147.416 1.00 0.00 C HETATM 2 O ACE A 1 -33.220 41.822 147.717 1.00 0.00 O HETATM 3 CH3 ACE A 1 -33.625 43.751 146.347 1.00 0.00 C HETATM 0 H1 ACE A 1 -34.030 44.664 146.784 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.941 44.008 145.538 1.00 0.00 H new HETATM 0 H3 ACE A 1 -34.440 43.144 145.953 1.00 0.00 H new ATOM 7 N PRO A 2 -31.865 43.558 147.990 1.00 0.00 N ATOM 8 CA PRO A 2 -31.041 42.915 149.048 1.00 0.00 C ATOM 9 C PRO A 2 -31.902 42.203 150.089 1.00 0.00 C ATOM 10 O PRO A 2 -33.031 42.611 150.357 1.00 0.00 O ATOM 11 CB PRO A 2 -30.262 44.075 149.686 1.00 0.00 C ATOM 12 CG PRO A 2 -30.675 45.328 148.971 1.00 0.00 C ATOM 13 CD PRO A 2 -31.395 44.909 147.690 1.00 0.00 C ATOM 0 HA PRO A 2 -30.389 42.145 148.636 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.483 44.148 150.751 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -29.188 43.915 149.594 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -31.331 45.930 149.600 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.805 45.942 148.739 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -32.222 45.579 147.457 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -30.724 44.919 146.831 1.00 0.00 H new ATOM 21 N THR A 3 -31.358 41.139 150.670 1.00 0.00 N ATOM 22 CA THR A 3 -32.086 40.378 151.680 1.00 0.00 C ATOM 23 C THR A 3 -31.824 40.947 153.071 1.00 0.00 C ATOM 24 O THR A 3 -31.474 42.119 153.217 1.00 0.00 O ATOM 25 CB THR A 3 -31.655 38.909 151.638 1.00 0.00 C ATOM 26 OG1 THR A 3 -30.328 38.793 152.132 1.00 0.00 O ATOM 27 CG2 THR A 3 -31.713 38.400 150.197 1.00 0.00 C ATOM 0 H THR A 3 -30.424 40.786 150.462 1.00 0.00 H new ATOM 0 HA THR A 3 -33.152 40.450 151.465 1.00 0.00 H new ATOM 0 HB THR A 3 -32.326 38.314 152.257 1.00 0.00 H new ATOM 0 HG1 THR A 3 -30.051 37.853 152.108 1.00 0.00 H new ATOM 0 HG21 THR A 3 -31.406 37.354 150.168 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.732 38.490 149.820 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.042 38.992 149.575 1.00 0.00 H new ATOM 35 N THR A 4 -31.997 40.112 154.089 1.00 0.00 N ATOM 36 CA THR A 4 -31.777 40.542 155.465 1.00 0.00 C ATOM 37 C THR A 4 -31.330 39.368 156.330 1.00 0.00 C ATOM 38 O THR A 4 -31.375 38.215 155.900 1.00 0.00 O ATOM 39 CB THR A 4 -33.065 41.139 156.037 1.00 0.00 C ATOM 40 OG1 THR A 4 -33.231 40.703 157.378 1.00 0.00 O ATOM 41 CG2 THR A 4 -34.259 40.684 155.198 1.00 0.00 C ATOM 0 H THR A 4 -32.287 39.139 153.989 1.00 0.00 H new ATOM 0 HA THR A 4 -30.992 41.299 155.468 1.00 0.00 H new ATOM 0 HB THR A 4 -33.003 42.227 156.013 1.00 0.00 H new ATOM 0 HG1 THR A 4 -34.054 41.086 157.747 1.00 0.00 H new ATOM 0 HG21 THR A 4 -35.175 41.110 155.607 1.00 0.00 H new ATOM 0 HG22 THR A 4 -34.130 41.021 154.169 1.00 0.00 H new ATOM 0 HG23 THR A 4 -34.325 39.596 155.218 1.00 0.00 H new ATOM 49 N THR A 5 -30.900 39.669 157.550 1.00 0.00 N ATOM 50 CA THR A 5 -30.448 38.629 158.468 1.00 0.00 C ATOM 51 C THR A 5 -29.441 37.711 157.783 1.00 0.00 C ATOM 52 O THR A 5 -29.551 36.487 157.853 1.00 0.00 O ATOM 53 CB THR A 5 -31.642 37.807 158.955 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.421 37.399 157.839 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.500 38.655 159.896 1.00 0.00 C ATOM 0 H THR A 5 -30.855 40.617 157.925 1.00 0.00 H new ATOM 0 HA THR A 5 -29.965 39.107 159.320 1.00 0.00 H new ATOM 0 HB THR A 5 -31.283 36.927 159.489 1.00 0.00 H new ATOM 0 HG1 THR A 5 -31.833 37.236 157.072 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.350 38.067 160.242 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.902 38.966 160.752 1.00 0.00 H new ATOM 0 HG23 THR A 5 -32.860 39.536 159.365 1.00 0.00 H new ATOM 63 N PRO A 6 -28.468 38.282 157.127 1.00 0.00 N ATOM 64 CA PRO A 6 -27.414 37.517 156.410 1.00 0.00 C ATOM 65 C PRO A 6 -26.883 36.355 157.245 1.00 0.00 C ATOM 66 O PRO A 6 -27.192 36.237 158.430 1.00 0.00 O ATOM 67 CB PRO A 6 -26.304 38.547 156.143 1.00 0.00 C ATOM 68 CG PRO A 6 -26.770 39.851 156.721 1.00 0.00 C ATOM 69 CD PRO A 6 -28.266 39.724 156.998 1.00 0.00 C ATOM 0 HA PRO A 6 -27.799 37.065 155.496 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.367 38.233 156.604 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.116 38.644 155.074 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.228 40.078 157.639 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.577 40.669 156.026 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -28.552 40.252 157.908 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -28.861 40.142 156.186 1.00 0.00 H new ATOM 77 N LEU A 7 -26.084 35.498 156.617 1.00 0.00 N ATOM 78 CA LEU A 7 -25.516 34.348 157.312 1.00 0.00 C ATOM 79 C LEU A 7 -24.112 34.666 157.815 1.00 0.00 C ATOM 80 O LEU A 7 -23.398 35.476 157.224 1.00 0.00 O ATOM 81 CB LEU A 7 -25.463 33.143 156.371 1.00 0.00 C ATOM 82 CG LEU A 7 -26.884 32.745 155.970 1.00 0.00 C ATOM 83 CD1 LEU A 7 -26.872 32.162 154.556 1.00 0.00 C ATOM 84 CD2 LEU A 7 -27.413 31.694 156.949 1.00 0.00 C ATOM 0 H LEU A 7 -25.817 35.577 155.636 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.151 34.113 158.166 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -24.878 33.387 155.484 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -24.965 32.307 156.862 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.528 33.624 155.995 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.885 31.878 154.271 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -26.494 32.909 153.858 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -26.228 31.283 154.530 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -28.426 31.409 156.665 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -26.768 30.816 156.923 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -27.422 32.108 157.957 1.00 0.00 H new ATOM 96 N LYS A 8 -23.721 34.021 158.910 1.00 0.00 N ATOM 97 CA LYS A 8 -22.399 34.244 159.484 1.00 0.00 C ATOM 98 C LYS A 8 -21.361 33.361 158.797 1.00 0.00 C ATOM 99 O LYS A 8 -20.571 33.846 157.988 1.00 0.00 O ATOM 100 CB LYS A 8 -22.422 33.936 160.983 1.00 0.00 C ATOM 101 CG LYS A 8 -23.680 33.132 161.320 1.00 0.00 C ATOM 102 CD LYS A 8 -23.610 32.662 162.775 1.00 0.00 C ATOM 103 CE LYS A 8 -24.730 31.654 163.039 1.00 0.00 C ATOM 104 NZ LYS A 8 -24.416 30.370 162.352 1.00 0.00 N ATOM 0 H LYS A 8 -24.295 33.345 159.414 1.00 0.00 H new ATOM 0 HA LYS A 8 -22.129 35.289 159.332 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -21.532 33.373 161.263 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.406 34.863 161.556 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -24.568 33.745 161.167 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.766 32.274 160.653 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -22.641 32.205 162.975 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -23.706 33.514 163.449 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -24.839 31.488 164.111 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -25.680 32.048 162.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -24.953 29.598 162.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -24.677 30.441 161.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -23.398 30.173 162.432 1.00 0.00 H new HETATM 118 N NH2 A 9 -21.317 32.087 159.074 1.00 0.00 N TER 121 NH2 A 9