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= -1.35! USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.118 USER MOD Single : A 8 LYS NZ :NH3+ -119:sc= -0.502 (180deg=-1.76!) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.637 44.792 152.746 1.00 0.00 C HETATM 2 O ACE A 1 -32.859 44.935 152.697 1.00 0.00 O HETATM 3 CH3 ACE A 1 -30.892 44.880 154.073 1.00 0.00 C HETATM 0 H1 ACE A 1 -30.377 43.938 154.265 1.00 0.00 H new HETATM 0 H2 ACE A 1 -30.163 45.689 154.028 1.00 0.00 H new HETATM 0 H3 ACE A 1 -31.602 45.075 154.877 1.00 0.00 H new ATOM 7 N PRO A 2 -30.922 44.559 151.679 1.00 0.00 N ATOM 8 CA PRO A 2 -31.512 44.447 150.318 1.00 0.00 C ATOM 9 C PRO A 2 -32.776 43.593 150.310 1.00 0.00 C ATOM 10 O PRO A 2 -33.880 44.101 150.114 1.00 0.00 O ATOM 11 CB PRO A 2 -30.407 43.794 149.474 1.00 0.00 C ATOM 12 CG PRO A 2 -29.239 43.557 150.387 1.00 0.00 C ATOM 13 CD PRO A 2 -29.473 44.377 151.654 1.00 0.00 C ATOM 0 HA PRO A 2 -31.819 45.419 149.933 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.755 42.856 149.042 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -30.123 44.441 148.644 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -29.149 42.498 150.627 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.308 43.855 149.904 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -29.119 43.854 152.542 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -28.949 45.332 151.617 1.00 0.00 H new ATOM 21 N THR A 3 -32.607 42.292 150.525 1.00 0.00 N ATOM 22 CA THR A 3 -33.741 41.376 150.540 1.00 0.00 C ATOM 23 C THR A 3 -33.320 40.011 151.076 1.00 0.00 C ATOM 24 O THR A 3 -33.939 38.994 150.764 1.00 0.00 O ATOM 25 CB THR A 3 -34.305 41.220 149.126 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.748 42.218 148.283 1.00 0.00 O ATOM 27 CG2 THR A 3 -35.827 41.368 149.163 1.00 0.00 C ATOM 0 H THR A 3 -31.702 41.851 150.690 1.00 0.00 H new ATOM 0 HA THR A 3 -34.509 41.789 151.194 1.00 0.00 H new ATOM 0 HB THR A 3 -34.049 40.234 148.738 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.107 42.119 147.377 1.00 0.00 H new ATOM 0 HG21 THR A 3 -36.228 41.257 148.156 1.00 0.00 H new ATOM 0 HG22 THR A 3 -36.252 40.600 149.809 1.00 0.00 H new ATOM 0 HG23 THR A 3 -36.087 42.353 149.550 1.00 0.00 H new ATOM 35 N THR A 4 -32.265 39.998 151.884 1.00 0.00 N ATOM 36 CA THR A 4 -31.770 38.752 152.458 1.00 0.00 C ATOM 37 C THR A 4 -31.107 39.010 153.807 1.00 0.00 C ATOM 38 O THR A 4 -30.350 39.967 153.965 1.00 0.00 O ATOM 39 CB THR A 4 -30.762 38.103 151.507 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.252 36.917 152.100 1.00 0.00 O ATOM 41 CG2 THR A 4 -29.614 39.076 151.236 1.00 0.00 C ATOM 0 H THR A 4 -31.740 40.829 152.155 1.00 0.00 H new ATOM 0 HA THR A 4 -32.616 38.080 152.604 1.00 0.00 H new ATOM 0 HB THR A 4 -31.254 37.857 150.566 1.00 0.00 H new ATOM 0 HG1 THR A 4 -29.607 36.498 151.492 1.00 0.00 H new ATOM 0 HG21 THR A 4 -28.897 38.613 150.559 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.007 39.985 150.782 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.118 39.325 152.175 1.00 0.00 H new ATOM 49 N THR A 5 -31.397 38.149 154.777 1.00 0.00 N ATOM 50 CA THR A 5 -30.823 38.293 156.110 1.00 0.00 C ATOM 51 C THR A 5 -29.422 37.693 156.158 1.00 0.00 C ATOM 52 O THR A 5 -29.010 36.975 155.246 1.00 0.00 O ATOM 53 CB THR A 5 -31.714 37.596 157.141 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.619 36.729 156.472 1.00 0.00 O ATOM 55 CG2 THR A 5 -32.499 38.644 157.931 1.00 0.00 C ATOM 0 H THR A 5 -32.021 37.350 154.667 1.00 0.00 H new ATOM 0 HA THR A 5 -30.759 39.356 156.344 1.00 0.00 H new ATOM 0 HB THR A 5 -31.094 37.017 157.826 1.00 0.00 H new ATOM 0 HG1 THR A 5 -33.189 36.280 157.131 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.133 38.147 158.665 1.00 0.00 H new ATOM 0 HG22 THR A 5 -31.804 39.309 158.443 1.00 0.00 H new ATOM 0 HG23 THR A 5 -33.120 39.224 157.249 1.00 0.00 H new ATOM 63 N PRO A 6 -28.691 37.976 157.201 1.00 0.00 N ATOM 64 CA PRO A 6 -27.309 37.459 157.387 1.00 0.00 C ATOM 65 C PRO A 6 -27.299 35.988 157.798 1.00 0.00 C ATOM 66 O PRO A 6 -28.290 35.279 157.625 1.00 0.00 O ATOM 67 CB PRO A 6 -26.716 38.339 158.500 1.00 0.00 C ATOM 68 CG PRO A 6 -27.779 39.320 158.896 1.00 0.00 C ATOM 69 CD PRO A 6 -29.103 38.822 158.320 1.00 0.00 C ATOM 0 HA PRO A 6 -26.736 37.505 156.461 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.415 37.731 159.353 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -25.824 38.858 158.148 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.840 39.402 159.981 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -27.545 40.314 158.514 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.676 38.261 159.058 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -29.733 39.648 157.988 1.00 0.00 H new ATOM 77 N LEU A 7 -26.173 35.539 158.342 1.00 0.00 N ATOM 78 CA LEU A 7 -26.046 34.151 158.773 1.00 0.00 C ATOM 79 C LEU A 7 -25.360 34.073 160.133 1.00 0.00 C ATOM 80 O LEU A 7 -25.969 34.359 161.165 1.00 0.00 O ATOM 81 CB LEU A 7 -25.237 33.357 157.746 1.00 0.00 C ATOM 82 CG LEU A 7 -26.134 32.991 156.562 1.00 0.00 C ATOM 83 CD1 LEU A 7 -25.319 33.039 155.269 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.691 31.581 156.761 1.00 0.00 C ATOM 0 H LEU A 7 -25.342 36.110 158.494 1.00 0.00 H new ATOM 0 HA LEU A 7 -27.045 33.724 158.857 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -24.387 33.946 157.403 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -24.835 32.453 158.204 1.00 0.00 H new ATOM 0 HG LEU A 7 -26.958 33.702 156.498 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -25.959 32.778 154.426 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -24.922 34.044 155.126 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -24.494 32.329 155.332 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -27.330 31.320 155.918 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -25.867 30.870 156.826 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -27.273 31.546 157.682 1.00 0.00 H new ATOM 96 N LYS A 8 -24.088 33.686 160.128 1.00 0.00 N ATOM 97 CA LYS A 8 -23.329 33.575 161.367 1.00 0.00 C ATOM 98 C LYS A 8 -22.741 34.927 161.759 1.00 0.00 C ATOM 99 O LYS A 8 -21.725 34.985 162.452 1.00 0.00 O ATOM 100 CB LYS A 8 -22.201 32.555 161.199 1.00 0.00 C ATOM 101 CG LYS A 8 -22.794 31.148 161.102 1.00 0.00 C ATOM 102 CD LYS A 8 -22.086 30.370 159.991 1.00 0.00 C ATOM 103 CE LYS A 8 -20.588 30.294 160.296 1.00 0.00 C ATOM 104 NZ LYS A 8 -19.854 31.248 159.419 1.00 0.00 N ATOM 0 H LYS A 8 -23.565 33.446 159.286 1.00 0.00 H new ATOM 0 HA LYS A 8 -24.004 33.243 162.156 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -21.624 32.780 160.302 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -21.514 32.614 162.043 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -22.681 30.628 162.053 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -23.863 31.206 160.896 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -22.503 29.366 159.913 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -22.248 30.859 159.030 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -20.407 30.533 161.344 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -20.224 29.280 160.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -19.183 30.724 158.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -20.531 31.756 158.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -19.334 31.931 160.007 1.00 0.00 H new HETATM 118 N NH2 A 9 -23.325 36.022 161.357 1.00 0.00 N TER 121 NH2 A 9