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 -25:sc= 0.684 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.408 USER MOD Single : A 8 LYS NZ :NH3+ 156:sc= -0.087 (180deg=-0.594) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -33.045 37.940 150.997 1.00 0.00 C HETATM 2 O ACE A 1 -32.058 38.101 150.281 1.00 0.00 O HETATM 3 CH3 ACE A 1 -33.658 36.555 151.185 1.00 0.00 C HETATM 0 H1 ACE A 1 -33.630 36.285 152.241 1.00 0.00 H new HETATM 0 H2 ACE A 1 -34.692 36.565 150.840 1.00 0.00 H new HETATM 0 H3 ACE A 1 -33.090 35.825 150.609 1.00 0.00 H new ATOM 7 N PRO A 2 -33.614 38.930 151.627 1.00 0.00 N ATOM 8 CA PRO A 2 -33.129 40.334 151.539 1.00 0.00 C ATOM 9 C PRO A 2 -31.609 40.422 151.668 1.00 0.00 C ATOM 10 O PRO A 2 -30.958 39.476 152.110 1.00 0.00 O ATOM 11 CB PRO A 2 -33.817 41.053 152.710 1.00 0.00 C ATOM 12 CG PRO A 2 -34.660 40.032 153.417 1.00 0.00 C ATOM 13 CD PRO A 2 -34.785 38.822 152.496 1.00 0.00 C ATOM 0 HA PRO A 2 -33.365 40.780 150.573 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -33.078 41.480 153.388 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -34.432 41.877 152.349 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -34.203 39.747 154.364 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -35.644 40.441 153.648 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -34.783 37.888 153.058 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -35.713 38.847 151.924 1.00 0.00 H new ATOM 21 N THR A 3 -31.053 41.564 151.276 1.00 0.00 N ATOM 22 CA THR A 3 -29.611 41.764 151.350 1.00 0.00 C ATOM 23 C THR A 3 -29.168 41.931 152.801 1.00 0.00 C ATOM 24 O THR A 3 -27.974 41.995 153.092 1.00 0.00 O ATOM 25 CB THR A 3 -29.213 43.005 150.548 1.00 0.00 C ATOM 26 OG1 THR A 3 -27.813 43.214 150.666 1.00 0.00 O ATOM 27 CG2 THR A 3 -29.960 44.225 151.087 1.00 0.00 C ATOM 0 H THR A 3 -31.575 42.359 150.907 1.00 0.00 H new ATOM 0 HA THR A 3 -29.119 40.887 150.929 1.00 0.00 H new ATOM 0 HB THR A 3 -29.472 42.858 149.499 1.00 0.00 H new ATOM 0 HG1 THR A 3 -27.492 42.813 151.501 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.675 45.108 150.515 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.034 44.064 150.995 1.00 0.00 H new ATOM 0 HG23 THR A 3 -29.704 44.374 152.136 1.00 0.00 H new ATOM 35 N THR A 4 -30.138 41.999 153.707 1.00 0.00 N ATOM 36 CA THR A 4 -29.836 42.158 155.125 1.00 0.00 C ATOM 37 C THR A 4 -29.666 40.797 155.792 1.00 0.00 C ATOM 38 O THR A 4 -30.449 39.877 155.556 1.00 0.00 O ATOM 39 CB THR A 4 -30.962 42.931 155.815 1.00 0.00 C ATOM 40 OG1 THR A 4 -30.816 44.318 155.545 1.00 0.00 O ATOM 41 CG2 THR A 4 -30.896 42.692 157.325 1.00 0.00 C ATOM 0 H THR A 4 -31.133 41.947 153.487 1.00 0.00 H new ATOM 0 HA THR A 4 -28.904 42.715 155.219 1.00 0.00 H new ATOM 0 HB THR A 4 -31.925 42.587 155.437 1.00 0.00 H new ATOM 0 HG1 THR A 4 -31.537 44.815 155.985 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.698 43.243 157.816 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.008 41.627 157.530 1.00 0.00 H new ATOM 0 HG23 THR A 4 -29.934 43.035 157.706 1.00 0.00 H new ATOM 49 N THR A 5 -28.639 40.677 156.626 1.00 0.00 N ATOM 50 CA THR A 5 -28.375 39.423 157.322 1.00 0.00 C ATOM 51 C THR A 5 -28.317 38.262 156.335 1.00 0.00 C ATOM 52 O THR A 5 -29.242 37.452 156.256 1.00 0.00 O ATOM 53 CB THR A 5 -29.472 39.161 158.358 1.00 0.00 C ATOM 54 OG1 THR A 5 -29.747 40.360 159.068 1.00 0.00 O ATOM 55 CG2 THR A 5 -29.005 38.081 159.335 1.00 0.00 C ATOM 0 H THR A 5 -27.980 41.427 156.836 1.00 0.00 H new ATOM 0 HA THR A 5 -27.411 39.504 157.825 1.00 0.00 H new ATOM 0 HB THR A 5 -30.377 38.823 157.853 1.00 0.00 H new ATOM 0 HG1 THR A 5 -30.450 40.194 159.730 1.00 0.00 H new ATOM 0 HG21 THR A 5 -29.786 37.895 160.072 1.00 0.00 H new ATOM 0 HG22 THR A 5 -28.796 37.162 158.788 1.00 0.00 H new ATOM 0 HG23 THR A 5 -28.100 38.416 159.842 1.00 0.00 H new ATOM 63 N PRO A 6 -27.253 38.175 155.586 1.00 0.00 N ATOM 64 CA PRO A 6 -27.056 37.097 154.579 1.00 0.00 C ATOM 65 C PRO A 6 -26.690 35.766 155.230 1.00 0.00 C ATOM 66 O PRO A 6 -25.540 35.544 155.609 1.00 0.00 O ATOM 67 CB PRO A 6 -25.907 37.604 153.693 1.00 0.00 C ATOM 68 CG PRO A 6 -25.500 38.947 154.227 1.00 0.00 C ATOM 69 CD PRO A 6 -26.117 39.095 155.616 1.00 0.00 C ATOM 0 HA PRO A 6 -27.969 36.903 154.016 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -25.067 36.909 153.716 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.227 37.683 152.654 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -24.414 39.026 154.280 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -25.846 39.743 153.567 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -25.408 38.831 156.400 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -26.436 40.120 155.806 1.00 0.00 H new ATOM 77 N LEU A 7 -27.677 34.884 155.358 1.00 0.00 N ATOM 78 CA LEU A 7 -27.447 33.578 155.965 1.00 0.00 C ATOM 79 C LEU A 7 -26.606 33.716 157.230 1.00 0.00 C ATOM 80 O LEU A 7 -25.694 32.925 157.471 1.00 0.00 O ATOM 81 CB LEU A 7 -26.732 32.660 154.973 1.00 0.00 C ATOM 82 CG LEU A 7 -27.724 32.181 153.913 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.324 33.390 153.191 1.00 0.00 C ATOM 84 CD2 LEU A 7 -26.999 31.293 152.900 1.00 0.00 C ATOM 0 H LEU A 7 -28.636 35.048 155.052 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.412 33.146 156.229 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -25.907 33.192 154.500 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.303 31.806 155.497 1.00 0.00 H new ATOM 0 HG LEU A 7 -28.520 31.612 154.393 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.031 33.048 152.435 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.841 34.024 153.911 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.528 33.960 152.712 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -27.706 30.951 152.144 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -26.203 31.863 152.421 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -26.571 30.431 153.412 1.00 0.00 H new ATOM 96 N LYS A 8 -26.919 34.726 158.036 1.00 0.00 N ATOM 97 CA LYS A 8 -26.186 34.958 159.275 1.00 0.00 C ATOM 98 C LYS A 8 -24.709 35.208 158.985 1.00 0.00 C ATOM 99 O LYS A 8 -24.369 35.812 157.968 1.00 0.00 O ATOM 100 CB LYS A 8 -26.329 33.748 160.201 1.00 0.00 C ATOM 101 CG LYS A 8 -26.089 34.182 161.648 1.00 0.00 C ATOM 102 CD LYS A 8 -25.540 33.001 162.451 1.00 0.00 C ATOM 103 CE LYS A 8 -25.604 33.324 163.945 1.00 0.00 C ATOM 104 NZ LYS A 8 -27.029 33.361 164.384 1.00 0.00 N ATOM 0 H LYS A 8 -27.670 35.392 157.855 1.00 0.00 H new ATOM 0 HA LYS A 8 -26.603 35.839 159.762 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -27.324 33.315 160.100 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -25.615 32.974 159.919 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -25.385 35.014 161.677 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -27.020 34.536 162.092 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -26.119 32.102 162.238 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -24.511 32.795 162.157 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -25.056 32.573 164.514 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -25.127 34.284 164.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -27.083 33.173 165.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -27.430 34.299 164.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -27.570 32.636 163.870 1.00 0.00 H new HETATM 118 N NH2 A 9 -23.807 34.774 159.821 1.00 0.00 N TER 121 NH2 A 9