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= 0.435 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -77:sc= -1.35! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -31.474 40.199 151.137 1.00 0.00 C HETATM 2 O ACE A 1 -30.378 40.397 151.664 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.133 38.825 151.190 1.00 0.00 C HETATM 0 H1 ACE A 1 -33.096 38.902 151.695 1.00 0.00 H new HETATM 0 H2 ACE A 1 -32.284 38.455 150.176 1.00 0.00 H new HETATM 0 H3 ACE A 1 -31.491 38.134 151.737 1.00 0.00 H new ATOM 7 N PRO A 2 -32.123 41.144 150.513 1.00 0.00 N ATOM 8 CA PRO A 2 -31.605 42.533 150.381 1.00 0.00 C ATOM 9 C PRO A 2 -31.032 43.057 151.695 1.00 0.00 C ATOM 10 O PRO A 2 -29.823 43.251 151.822 1.00 0.00 O ATOM 11 CB PRO A 2 -32.828 43.359 149.952 1.00 0.00 C ATOM 12 CG PRO A 2 -33.988 42.411 149.861 1.00 0.00 C ATOM 13 CD PRO A 2 -33.425 40.992 149.866 1.00 0.00 C ATOM 0 HA PRO A 2 -30.785 42.589 149.665 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -33.032 44.150 150.674 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -32.649 43.843 148.992 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -34.668 42.556 150.700 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -34.561 42.593 148.952 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -34.069 40.306 150.417 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -33.327 40.595 148.855 1.00 0.00 H new ATOM 21 N THR A 3 -31.908 43.284 152.669 1.00 0.00 N ATOM 22 CA THR A 3 -31.478 43.787 153.968 1.00 0.00 C ATOM 23 C THR A 3 -30.490 42.821 154.615 1.00 0.00 C ATOM 24 O THR A 3 -29.279 43.034 154.569 1.00 0.00 O ATOM 25 CB THR A 3 -32.689 43.971 154.885 1.00 0.00 C ATOM 26 OG1 THR A 3 -33.470 42.783 154.878 1.00 0.00 O ATOM 27 CG2 THR A 3 -33.535 45.143 154.386 1.00 0.00 C ATOM 0 H THR A 3 -32.913 43.129 152.584 1.00 0.00 H new ATOM 0 HA THR A 3 -30.986 44.748 153.820 1.00 0.00 H new ATOM 0 HB THR A 3 -32.350 44.178 155.900 1.00 0.00 H new ATOM 0 HG1 THR A 3 -34.245 42.898 155.466 1.00 0.00 H new ATOM 0 HG21 THR A 3 -34.397 45.273 155.040 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.935 46.053 154.391 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.876 44.939 153.371 1.00 0.00 H new ATOM 35 N THR A 4 -31.016 41.759 155.216 1.00 0.00 N ATOM 36 CA THR A 4 -30.170 40.767 155.870 1.00 0.00 C ATOM 37 C THR A 4 -29.761 39.678 154.883 1.00 0.00 C ATOM 38 O THR A 4 -30.544 39.287 154.017 1.00 0.00 O ATOM 39 CB THR A 4 -30.918 40.136 157.047 1.00 0.00 C ATOM 40 OG1 THR A 4 -32.002 39.359 156.556 1.00 0.00 O ATOM 41 CG2 THR A 4 -31.453 41.238 157.964 1.00 0.00 C ATOM 0 H THR A 4 -32.016 41.564 155.264 1.00 0.00 H new ATOM 0 HA THR A 4 -29.273 41.267 156.236 1.00 0.00 H new ATOM 0 HB THR A 4 -30.237 39.497 157.609 1.00 0.00 H new ATOM 0 HG1 THR A 4 -32.481 38.953 157.309 1.00 0.00 H new ATOM 0 HG21 THR A 4 -31.985 40.788 158.802 1.00 0.00 H new ATOM 0 HG22 THR A 4 -30.621 41.834 158.341 1.00 0.00 H new ATOM 0 HG23 THR A 4 -32.134 41.879 157.404 1.00 0.00 H new ATOM 49 N THR A 5 -28.532 39.193 155.021 1.00 0.00 N ATOM 50 CA THR A 5 -28.029 38.150 154.134 1.00 0.00 C ATOM 51 C THR A 5 -28.496 36.776 154.606 1.00 0.00 C ATOM 52 O THR A 5 -29.174 36.655 155.627 1.00 0.00 O ATOM 53 CB THR A 5 -26.500 38.186 154.099 1.00 0.00 C ATOM 54 OG1 THR A 5 -25.984 37.083 154.830 1.00 0.00 O ATOM 55 CG2 THR A 5 -26.004 39.492 154.722 1.00 0.00 C ATOM 0 H THR A 5 -27.870 39.502 155.733 1.00 0.00 H new ATOM 0 HA THR A 5 -28.419 38.331 153.133 1.00 0.00 H new ATOM 0 HB THR A 5 -26.159 38.127 153.065 1.00 0.00 H new ATOM 0 HG1 THR A 5 -26.052 37.267 155.790 1.00 0.00 H new ATOM 0 HG21 THR A 5 -24.915 39.517 154.697 1.00 0.00 H new ATOM 0 HG22 THR A 5 -26.399 40.337 154.158 1.00 0.00 H new ATOM 0 HG23 THR A 5 -26.344 39.554 155.756 1.00 0.00 H new ATOM 63 N PRO A 6 -28.143 35.749 153.882 1.00 0.00 N ATOM 64 CA PRO A 6 -28.519 34.350 154.221 1.00 0.00 C ATOM 65 C PRO A 6 -27.690 33.800 155.379 1.00 0.00 C ATOM 66 O PRO A 6 -26.525 33.441 155.206 1.00 0.00 O ATOM 67 CB PRO A 6 -28.249 33.557 152.932 1.00 0.00 C ATOM 68 CG PRO A 6 -27.737 34.534 151.915 1.00 0.00 C ATOM 69 CD PRO A 6 -27.346 35.809 152.659 1.00 0.00 C ATOM 0 HA PRO A 6 -29.556 34.281 154.550 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -27.519 32.768 153.111 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -29.160 33.074 152.578 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -26.879 34.121 151.385 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.502 34.745 151.168 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -26.278 35.835 152.877 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -27.574 36.700 152.075 1.00 0.00 H new ATOM 77 N LEU A 7 -28.299 33.736 156.558 1.00 0.00 N ATOM 78 CA LEU A 7 -27.608 33.227 157.737 1.00 0.00 C ATOM 79 C LEU A 7 -26.268 33.932 157.918 1.00 0.00 C ATOM 80 O LEU A 7 -25.297 33.626 157.224 1.00 0.00 O ATOM 81 CB LEU A 7 -27.382 31.720 157.600 1.00 0.00 C ATOM 82 CG LEU A 7 -27.920 31.007 158.842 1.00 0.00 C ATOM 83 CD1 LEU A 7 -27.249 31.581 160.091 1.00 0.00 C ATOM 84 CD2 LEU A 7 -29.432 31.220 158.934 1.00 0.00 C ATOM 0 H LEU A 7 -29.262 34.028 156.722 1.00 0.00 H new ATOM 0 HA LEU A 7 -28.228 33.422 158.612 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.884 31.346 156.707 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -26.319 31.511 157.480 1.00 0.00 H new ATOM 0 HG LEU A 7 -27.705 29.941 158.772 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -27.632 31.073 160.976 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -26.171 31.433 160.026 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.465 32.647 160.163 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -29.818 30.713 159.818 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.646 32.287 159.005 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -29.912 30.813 158.044 1.00 0.00 H new ATOM 96 N LYS A 8 -26.221 34.874 158.853 1.00 0.00 N ATOM 97 CA LYS A 8 -24.993 35.615 159.116 1.00 0.00 C ATOM 98 C LYS A 8 -24.550 36.378 157.872 1.00 0.00 C ATOM 99 O LYS A 8 -23.847 37.384 157.976 1.00 0.00 O ATOM 100 CB LYS A 8 -23.884 34.653 159.547 1.00 0.00 C ATOM 101 CG LYS A 8 -23.249 35.154 160.846 1.00 0.00 C ATOM 102 CD LYS A 8 -24.241 34.986 161.998 1.00 0.00 C ATOM 103 CE LYS A 8 -24.369 36.308 162.759 1.00 0.00 C ATOM 104 NZ LYS A 8 -25.353 36.148 163.868 1.00 0.00 N ATOM 0 H LYS A 8 -27.013 35.141 159.438 1.00 0.00 H new ATOM 0 HA LYS A 8 -25.187 36.329 159.917 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -24.292 33.653 159.692 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -23.128 34.579 158.765 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -22.336 34.597 161.055 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -22.967 36.202 160.745 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -25.214 34.680 161.613 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -23.903 34.198 162.671 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -23.400 36.606 163.158 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -24.692 37.100 162.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -25.441 37.045 164.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -26.279 35.883 163.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -25.026 35.404 164.517 1.00 0.00 H new HETATM 118 N NH2 A 9 -24.922 35.959 156.693 1.00 0.00 N TER 121 NH2 A 9