USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 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 83:sc= 0.119 USER MOD Single : A 4 THR OG1 : rot -54:sc= 1.14 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.127 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -34.281 45.286 151.646 1.00 0.00 C HETATM 2 O ACE A 1 -34.664 44.223 152.134 1.00 0.00 O HETATM 3 CH3 ACE A 1 -35.096 46.564 151.812 1.00 0.00 C HETATM 0 H1 ACE A 1 -34.497 47.313 152.330 1.00 0.00 H new HETATM 0 H2 ACE A 1 -35.382 46.943 150.831 1.00 0.00 H new HETATM 0 H3 ACE A 1 -35.993 46.351 152.394 1.00 0.00 H new ATOM 7 N PRO A 2 -33.169 45.376 150.969 1.00 0.00 N ATOM 8 CA PRO A 2 -32.271 44.216 150.723 1.00 0.00 C ATOM 9 C PRO A 2 -32.061 43.381 151.984 1.00 0.00 C ATOM 10 O PRO A 2 -31.463 43.844 152.956 1.00 0.00 O ATOM 11 CB PRO A 2 -30.948 44.846 150.260 1.00 0.00 C ATOM 12 CG PRO A 2 -31.144 46.333 150.263 1.00 0.00 C ATOM 13 CD PRO A 2 -32.645 46.599 150.361 1.00 0.00 C ATOM 0 HA PRO A 2 -32.692 43.531 149.987 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.133 44.563 150.926 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -30.682 44.494 149.263 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -30.619 46.787 151.103 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -30.735 46.775 149.355 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -32.858 47.475 150.973 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -33.085 46.781 149.381 1.00 0.00 H new ATOM 21 N THR A 3 -32.556 42.147 151.960 1.00 0.00 N ATOM 22 CA THR A 3 -32.417 41.256 153.105 1.00 0.00 C ATOM 23 C THR A 3 -32.465 39.798 152.660 1.00 0.00 C ATOM 24 O THR A 3 -33.524 39.172 152.665 1.00 0.00 O ATOM 25 CB THR A 3 -33.538 41.521 154.113 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.458 42.865 154.565 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.394 40.570 155.302 1.00 0.00 C ATOM 0 H THR A 3 -33.053 41.744 151.166 1.00 0.00 H new ATOM 0 HA THR A 3 -31.453 41.449 153.575 1.00 0.00 H new ATOM 0 HB THR A 3 -34.503 41.355 153.635 1.00 0.00 H new ATOM 0 HG1 THR A 3 -33.903 43.454 153.920 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.193 40.760 156.019 1.00 0.00 H new ATOM 0 HG22 THR A 3 -33.457 39.539 154.953 1.00 0.00 H new ATOM 0 HG23 THR A 3 -32.429 40.732 155.783 1.00 0.00 H new ATOM 35 N THR A 4 -31.310 39.265 152.274 1.00 0.00 N ATOM 36 CA THR A 4 -31.232 37.879 151.826 1.00 0.00 C ATOM 37 C THR A 4 -29.854 37.296 152.126 1.00 0.00 C ATOM 38 O THR A 4 -29.406 36.363 151.458 1.00 0.00 O ATOM 39 CB THR A 4 -31.507 37.800 150.323 1.00 0.00 C ATOM 40 OG1 THR A 4 -31.316 36.464 149.879 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.548 38.729 149.577 1.00 0.00 C ATOM 0 H THR A 4 -30.422 39.767 152.262 1.00 0.00 H new ATOM 0 HA THR A 4 -31.983 37.300 152.363 1.00 0.00 H new ATOM 0 HB THR A 4 -32.534 38.107 150.124 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.424 36.156 150.143 1.00 0.00 H new ATOM 0 HG21 THR A 4 -30.745 38.672 148.506 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.695 39.754 149.919 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.520 38.425 149.774 1.00 0.00 H new ATOM 49 N THR A 5 -29.188 37.852 153.132 1.00 0.00 N ATOM 50 CA THR A 5 -27.862 37.379 153.510 1.00 0.00 C ATOM 51 C THR A 5 -27.967 36.154 154.413 1.00 0.00 C ATOM 52 O THR A 5 -29.042 35.832 154.919 1.00 0.00 O ATOM 53 CB THR A 5 -27.099 38.488 154.239 1.00 0.00 C ATOM 54 OG1 THR A 5 -28.011 39.500 154.643 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.049 39.088 153.304 1.00 0.00 C ATOM 0 H THR A 5 -29.541 38.625 153.696 1.00 0.00 H new ATOM 0 HA THR A 5 -27.324 37.103 152.603 1.00 0.00 H new ATOM 0 HB THR A 5 -26.604 38.073 155.117 1.00 0.00 H new ATOM 0 HG1 THR A 5 -27.525 40.210 155.112 1.00 0.00 H new ATOM 0 HG21 THR A 5 -25.507 39.877 153.825 1.00 0.00 H new ATOM 0 HG22 THR A 5 -25.350 38.311 152.995 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.540 39.504 152.425 1.00 0.00 H new ATOM 63 N PRO A 6 -26.873 35.472 154.617 1.00 0.00 N ATOM 64 CA PRO A 6 -26.822 34.260 155.477 1.00 0.00 C ATOM 65 C PRO A 6 -26.864 34.610 156.963 1.00 0.00 C ATOM 66 O PRO A 6 -26.987 35.778 157.331 1.00 0.00 O ATOM 67 CB PRO A 6 -25.489 33.587 155.113 1.00 0.00 C ATOM 68 CG PRO A 6 -24.840 34.439 154.062 1.00 0.00 C ATOM 69 CD PRO A 6 -25.563 35.783 154.050 1.00 0.00 C ATOM 0 HA PRO A 6 -27.682 33.612 155.308 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -24.848 33.502 155.990 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.656 32.576 154.741 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -23.781 34.575 154.279 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -24.906 33.960 153.085 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.035 36.528 154.645 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -25.648 36.184 153.040 1.00 0.00 H new ATOM 77 N LEU A 7 -26.761 33.591 157.809 1.00 0.00 N ATOM 78 CA LEU A 7 -26.789 33.803 159.252 1.00 0.00 C ATOM 79 C LEU A 7 -25.519 33.257 159.898 1.00 0.00 C ATOM 80 O LEU A 7 -25.411 32.060 160.165 1.00 0.00 O ATOM 81 CB LEU A 7 -28.010 33.111 159.858 1.00 0.00 C ATOM 82 CG LEU A 7 -29.278 33.617 159.171 1.00 0.00 C ATOM 83 CD1 LEU A 7 -30.492 32.866 159.718 1.00 0.00 C ATOM 84 CD2 LEU A 7 -29.441 35.114 159.444 1.00 0.00 C ATOM 0 H LEU A 7 -26.658 32.617 157.524 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.848 34.875 159.442 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.925 32.031 159.738 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -28.060 33.310 160.928 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.201 33.447 158.097 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -31.395 33.228 159.227 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -30.377 31.799 159.525 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -30.570 33.034 160.792 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.345 35.477 158.955 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.518 35.282 160.518 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -28.577 35.651 159.054 1.00 0.00 H new ATOM 96 N LYS A 8 -24.559 34.142 160.146 1.00 0.00 N ATOM 97 CA LYS A 8 -23.301 33.738 160.761 1.00 0.00 C ATOM 98 C LYS A 8 -23.431 33.711 162.281 1.00 0.00 C ATOM 99 O LYS A 8 -24.542 33.759 162.810 1.00 0.00 O ATOM 100 CB LYS A 8 -22.188 34.709 160.360 1.00 0.00 C ATOM 101 CG LYS A 8 -22.737 36.137 160.344 1.00 0.00 C ATOM 102 CD LYS A 8 -22.892 36.642 161.780 1.00 0.00 C ATOM 103 CE LYS A 8 -24.378 36.725 162.134 1.00 0.00 C ATOM 104 NZ LYS A 8 -24.529 36.871 163.609 1.00 0.00 N ATOM 0 H LYS A 8 -24.627 35.137 159.932 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.053 32.736 160.411 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -21.357 34.636 161.061 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.799 34.447 159.376 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -22.064 36.790 159.788 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.699 36.162 159.833 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -22.380 35.971 162.470 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -22.427 37.622 161.884 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -24.837 37.572 161.625 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -24.895 35.829 161.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -25.539 36.928 163.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -24.105 36.049 164.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -24.049 37.738 163.923 1.00 0.00 H new HETATM 118 N NH2 A 9 -22.357 33.635 163.018 1.00 0.00 N TER 121 NH2 A 9