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 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 36:sc= 0.361 USER MOD Single : A 5 THR OG1 : rot -69:sc= 1.01 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -33.656 45.985 152.268 1.00 0.00 C HETATM 2 O ACE A 1 -34.776 45.511 152.079 1.00 0.00 O HETATM 3 CH3 ACE A 1 -33.433 47.074 153.312 1.00 0.00 C HETATM 0 H1 ACE A 1 -32.720 46.722 154.058 1.00 0.00 H new HETATM 0 H2 ACE A 1 -33.040 47.968 152.827 1.00 0.00 H new HETATM 0 H3 ACE A 1 -34.379 47.311 153.798 1.00 0.00 H new ATOM 7 N PRO A 2 -32.612 45.588 151.593 1.00 0.00 N ATOM 8 CA PRO A 2 -32.677 44.533 150.546 1.00 0.00 C ATOM 9 C PRO A 2 -32.803 43.136 151.148 1.00 0.00 C ATOM 10 O PRO A 2 -32.206 42.840 152.182 1.00 0.00 O ATOM 11 CB PRO A 2 -31.356 44.678 149.774 1.00 0.00 C ATOM 12 CG PRO A 2 -30.597 45.806 150.409 1.00 0.00 C ATOM 13 CD PRO A 2 -31.253 46.099 151.757 1.00 0.00 C ATOM 0 HA PRO A 2 -33.554 44.652 149.909 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.780 43.753 149.818 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -31.546 44.886 148.721 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.550 45.536 150.543 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -30.619 46.690 149.772 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -30.732 45.599 152.574 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -31.250 47.166 151.982 1.00 0.00 H new ATOM 21 N THR A 3 -33.582 42.283 150.492 1.00 0.00 N ATOM 22 CA THR A 3 -33.778 40.919 150.971 1.00 0.00 C ATOM 23 C THR A 3 -32.442 40.192 151.079 1.00 0.00 C ATOM 24 O THR A 3 -32.079 39.408 150.202 1.00 0.00 O ATOM 25 CB THR A 3 -34.700 40.158 150.017 1.00 0.00 C ATOM 26 OG1 THR A 3 -35.843 40.952 149.730 1.00 0.00 O ATOM 27 CG2 THR A 3 -35.140 38.845 150.668 1.00 0.00 C ATOM 0 H THR A 3 -34.085 42.509 149.634 1.00 0.00 H new ATOM 0 HA THR A 3 -34.235 40.963 151.959 1.00 0.00 H new ATOM 0 HB THR A 3 -34.166 39.942 149.092 1.00 0.00 H new ATOM 0 HG1 THR A 3 -36.434 40.466 149.117 1.00 0.00 H new ATOM 0 HG21 THR A 3 -35.797 38.304 149.987 1.00 0.00 H new ATOM 0 HG22 THR A 3 -34.263 38.236 150.887 1.00 0.00 H new ATOM 0 HG23 THR A 3 -35.674 39.059 151.594 1.00 0.00 H new ATOM 35 N THR A 4 -31.716 40.457 152.159 1.00 0.00 N ATOM 36 CA THR A 4 -30.420 39.821 152.372 1.00 0.00 C ATOM 37 C THR A 4 -30.130 39.683 153.863 1.00 0.00 C ATOM 38 O THR A 4 -30.005 40.678 154.577 1.00 0.00 O ATOM 39 CB THR A 4 -29.316 40.649 151.710 1.00 0.00 C ATOM 40 OG1 THR A 4 -29.832 41.925 151.357 1.00 0.00 O ATOM 41 CG2 THR A 4 -28.822 39.932 150.453 1.00 0.00 C ATOM 0 H THR A 4 -31.999 41.103 152.896 1.00 0.00 H new ATOM 0 HA THR A 4 -30.446 38.827 151.925 1.00 0.00 H new ATOM 0 HB THR A 4 -28.486 40.771 152.406 1.00 0.00 H new ATOM 0 HG1 THR A 4 -30.472 42.219 152.038 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.036 40.523 149.982 1.00 0.00 H new ATOM 0 HG22 THR A 4 -28.427 38.953 150.724 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.650 39.809 149.755 1.00 0.00 H new ATOM 49 N THR A 5 -30.022 38.441 154.327 1.00 0.00 N ATOM 50 CA THR A 5 -29.746 38.184 155.736 1.00 0.00 C ATOM 51 C THR A 5 -29.134 36.799 155.918 1.00 0.00 C ATOM 52 O THR A 5 -29.794 35.873 156.389 1.00 0.00 O ATOM 53 CB THR A 5 -31.038 38.284 156.548 1.00 0.00 C ATOM 54 OG1 THR A 5 -30.846 37.673 157.817 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.169 37.573 155.803 1.00 0.00 C ATOM 0 H THR A 5 -30.121 37.604 153.753 1.00 0.00 H new ATOM 0 HA THR A 5 -29.036 38.932 156.090 1.00 0.00 H new ATOM 0 HB THR A 5 -31.301 39.333 156.685 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.749 36.705 157.702 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.089 37.645 156.383 1.00 0.00 H new ATOM 0 HG22 THR A 5 -32.316 38.043 154.830 1.00 0.00 H new ATOM 0 HG23 THR A 5 -31.910 36.524 155.664 1.00 0.00 H new ATOM 63 N PRO A 6 -27.890 36.649 155.552 1.00 0.00 N ATOM 64 CA PRO A 6 -27.161 35.357 155.671 1.00 0.00 C ATOM 65 C PRO A 6 -26.758 35.058 157.113 1.00 0.00 C ATOM 66 O PRO A 6 -26.507 35.972 157.900 1.00 0.00 O ATOM 67 CB PRO A 6 -25.918 35.534 154.784 1.00 0.00 C ATOM 68 CG PRO A 6 -25.993 36.913 154.195 1.00 0.00 C ATOM 69 CD PRO A 6 -27.041 37.694 154.985 1.00 0.00 C ATOM 0 HA PRO A 6 -27.783 34.516 155.364 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.006 35.413 155.369 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.894 34.779 153.998 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -25.023 37.407 154.252 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -26.265 36.865 153.141 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.584 38.306 155.763 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.608 38.367 154.342 1.00 0.00 H new ATOM 77 N LEU A 7 -26.698 33.775 157.452 1.00 0.00 N ATOM 78 CA LEU A 7 -26.325 33.368 158.802 1.00 0.00 C ATOM 79 C LEU A 7 -24.808 33.321 158.947 1.00 0.00 C ATOM 80 O LEU A 7 -24.131 32.563 158.252 1.00 0.00 O ATOM 81 CB LEU A 7 -26.912 31.990 159.113 1.00 0.00 C ATOM 82 CG LEU A 7 -26.895 31.757 160.625 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.225 32.218 161.227 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.697 30.267 160.907 1.00 0.00 C ATOM 0 H LEU A 7 -26.901 33.004 156.816 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.724 34.099 159.505 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.933 31.924 158.736 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.335 31.215 158.608 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.078 32.324 161.072 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -28.214 32.052 162.304 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.367 33.280 161.025 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -29.042 31.651 160.781 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -26.685 30.099 161.984 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -27.514 29.700 160.461 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -25.751 29.938 160.478 1.00 0.00 H new ATOM 96 N LYS A 8 -24.279 34.136 159.855 1.00 0.00 N ATOM 97 CA LYS A 8 -22.839 34.179 160.082 1.00 0.00 C ATOM 98 C LYS A 8 -22.100 34.479 158.783 1.00 0.00 C ATOM 99 O LYS A 8 -22.172 35.596 158.270 1.00 0.00 O ATOM 100 CB LYS A 8 -22.360 32.840 160.646 1.00 0.00 C ATOM 101 CG LYS A 8 -23.053 32.573 161.985 1.00 0.00 C ATOM 102 CD LYS A 8 -22.218 33.169 163.119 1.00 0.00 C ATOM 103 CE LYS A 8 -22.908 32.898 164.458 1.00 0.00 C ATOM 104 NZ LYS A 8 -22.333 31.670 165.075 1.00 0.00 N ATOM 0 H LYS A 8 -24.821 34.771 160.441 1.00 0.00 H new ATOM 0 HA LYS A 8 -22.627 34.973 160.798 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.582 32.037 159.943 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.278 32.856 160.781 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -24.051 33.012 161.984 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.177 31.501 162.135 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -21.219 32.733 163.118 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -22.097 34.242 162.971 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -22.776 33.749 165.126 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -23.980 32.774 164.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -22.802 31.486 165.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -22.481 30.860 164.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -21.314 31.805 165.232 1.00 0.00 H new HETATM 118 N NH2 A 9 -21.389 33.544 158.216 1.00 0.00 N TER 121 NH2 A 9