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= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.224 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 152:sc= -0.197 (180deg=-1.02) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -32.622 45.528 150.480 1.00 0.00 C HETATM 2 O ACE A 1 -33.824 45.266 150.506 1.00 0.00 O HETATM 3 CH3 ACE A 1 -32.048 46.660 151.326 1.00 0.00 C HETATM 0 H1 ACE A 1 -31.303 46.259 152.013 1.00 0.00 H new HETATM 0 H2 ACE A 1 -31.581 47.399 150.676 1.00 0.00 H new HETATM 0 H3 ACE A 1 -32.849 47.132 151.895 1.00 0.00 H new ATOM 7 N PRO A 2 -31.782 44.862 149.735 1.00 0.00 N ATOM 8 CA PRO A 2 -32.195 43.734 148.859 1.00 0.00 C ATOM 9 C PRO A 2 -32.475 42.462 149.658 1.00 0.00 C ATOM 10 O PRO A 2 -33.588 41.938 149.638 1.00 0.00 O ATOM 11 CB PRO A 2 -31.005 43.529 147.909 1.00 0.00 C ATOM 12 CG PRO A 2 -29.968 44.549 148.279 1.00 0.00 C ATOM 13 CD PRO A 2 -30.344 45.112 149.647 1.00 0.00 C ATOM 0 HA PRO A 2 -33.123 43.955 148.332 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -30.605 42.520 148.005 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -31.314 43.652 146.871 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -28.978 44.095 148.311 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -29.930 45.344 147.535 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -29.800 44.614 150.449 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -30.116 46.175 149.720 1.00 0.00 H new ATOM 21 N THR A 3 -31.456 41.974 150.358 1.00 0.00 N ATOM 22 CA THR A 3 -31.604 40.764 151.159 1.00 0.00 C ATOM 23 C THR A 3 -31.811 41.117 152.628 1.00 0.00 C ATOM 24 O THR A 3 -31.478 42.218 153.065 1.00 0.00 O ATOM 25 CB THR A 3 -30.359 39.886 151.013 1.00 0.00 C ATOM 26 OG1 THR A 3 -29.786 40.088 149.728 1.00 0.00 O ATOM 27 CG2 THR A 3 -30.746 38.415 151.176 1.00 0.00 C ATOM 0 H THR A 3 -30.527 42.393 150.387 1.00 0.00 H new ATOM 0 HA THR A 3 -32.477 40.218 150.802 1.00 0.00 H new ATOM 0 HB THR A 3 -29.634 40.155 151.781 1.00 0.00 H new ATOM 0 HG1 THR A 3 -28.988 39.527 149.634 1.00 0.00 H new ATOM 0 HG21 THR A 3 -29.858 37.791 151.072 1.00 0.00 H new ATOM 0 HG22 THR A 3 -31.184 38.261 152.162 1.00 0.00 H new ATOM 0 HG23 THR A 3 -31.472 38.143 150.410 1.00 0.00 H new ATOM 35 N THR A 4 -32.364 40.174 153.385 1.00 0.00 N ATOM 36 CA THR A 4 -32.611 40.397 154.805 1.00 0.00 C ATOM 37 C THR A 4 -32.547 39.080 155.572 1.00 0.00 C ATOM 38 O THR A 4 -33.454 38.750 156.336 1.00 0.00 O ATOM 39 CB THR A 4 -33.987 41.038 155.001 1.00 0.00 C ATOM 40 OG1 THR A 4 -34.197 42.022 153.999 1.00 0.00 O ATOM 41 CG2 THR A 4 -34.056 41.691 156.383 1.00 0.00 C ATOM 0 H THR A 4 -32.647 39.256 153.042 1.00 0.00 H new ATOM 0 HA THR A 4 -31.841 41.066 155.189 1.00 0.00 H new ATOM 0 HB THR A 4 -34.759 40.272 154.925 1.00 0.00 H new ATOM 0 HG1 THR A 4 -35.078 42.432 154.123 1.00 0.00 H new ATOM 0 HG21 THR A 4 -35.036 42.147 156.521 1.00 0.00 H new ATOM 0 HG22 THR A 4 -33.896 40.935 157.151 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.285 42.457 156.462 1.00 0.00 H new ATOM 49 N THR A 5 -31.468 38.332 155.365 1.00 0.00 N ATOM 50 CA THR A 5 -31.296 37.052 156.043 1.00 0.00 C ATOM 51 C THR A 5 -29.820 36.672 156.103 1.00 0.00 C ATOM 52 O THR A 5 -29.358 35.811 155.355 1.00 0.00 O ATOM 53 CB THR A 5 -32.076 35.962 155.306 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.438 36.431 154.015 1.00 0.00 O ATOM 55 CG2 THR A 5 -33.338 35.613 156.096 1.00 0.00 C ATOM 0 H THR A 5 -30.705 38.587 154.738 1.00 0.00 H new ATOM 0 HA THR A 5 -31.677 37.146 157.060 1.00 0.00 H new ATOM 0 HB THR A 5 -31.453 35.073 155.208 1.00 0.00 H new ATOM 0 HG1 THR A 5 -32.936 35.733 153.541 1.00 0.00 H new ATOM 0 HG21 THR A 5 -33.893 34.836 155.570 1.00 0.00 H new ATOM 0 HG22 THR A 5 -33.059 35.253 157.086 1.00 0.00 H new ATOM 0 HG23 THR A 5 -33.962 36.501 156.195 1.00 0.00 H new ATOM 63 N PRO A 6 -29.082 37.299 156.978 1.00 0.00 N ATOM 64 CA PRO A 6 -27.629 37.032 157.153 1.00 0.00 C ATOM 65 C PRO A 6 -27.374 35.724 157.897 1.00 0.00 C ATOM 66 O PRO A 6 -28.147 35.337 158.774 1.00 0.00 O ATOM 67 CB PRO A 6 -27.113 38.231 157.965 1.00 0.00 C ATOM 68 CG PRO A 6 -28.289 39.130 158.215 1.00 0.00 C ATOM 69 CD PRO A 6 -29.553 38.333 157.898 1.00 0.00 C ATOM 0 HA PRO A 6 -27.123 36.923 156.194 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.674 37.899 158.906 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -26.332 38.760 157.418 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -28.299 39.469 159.251 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.230 40.021 157.589 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.991 37.901 158.798 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -30.318 38.960 157.440 1.00 0.00 H new ATOM 77 N LEU A 7 -26.287 35.048 157.540 1.00 0.00 N ATOM 78 CA LEU A 7 -25.941 33.785 158.182 1.00 0.00 C ATOM 79 C LEU A 7 -24.834 33.991 159.210 1.00 0.00 C ATOM 80 O LEU A 7 -25.049 33.822 160.411 1.00 0.00 O ATOM 81 CB LEU A 7 -25.479 32.774 157.130 1.00 0.00 C ATOM 82 CG LEU A 7 -25.490 31.368 157.732 1.00 0.00 C ATOM 83 CD1 LEU A 7 -26.864 30.731 157.518 1.00 0.00 C ATOM 84 CD2 LEU A 7 -24.420 30.514 157.047 1.00 0.00 C ATOM 0 H LEU A 7 -25.635 35.350 156.816 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.827 33.404 158.690 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -26.135 32.813 156.260 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -24.476 33.025 156.785 1.00 0.00 H new ATOM 0 HG LEU A 7 -25.281 31.428 158.800 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -26.871 29.729 157.947 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -27.627 31.339 158.004 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -27.074 30.670 156.450 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -24.426 29.511 157.475 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -24.631 30.454 155.979 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -23.440 30.967 157.199 1.00 0.00 H new ATOM 96 N LYS A 8 -23.649 34.359 158.733 1.00 0.00 N ATOM 97 CA LYS A 8 -22.515 34.587 159.621 1.00 0.00 C ATOM 98 C LYS A 8 -21.516 35.544 158.979 1.00 0.00 C ATOM 99 O LYS A 8 -20.361 35.612 159.401 1.00 0.00 O ATOM 100 CB LYS A 8 -21.824 33.260 159.936 1.00 0.00 C ATOM 101 CG LYS A 8 -21.712 33.089 161.453 1.00 0.00 C ATOM 102 CD LYS A 8 -20.907 31.826 161.767 1.00 0.00 C ATOM 103 CE LYS A 8 -21.040 31.493 163.254 1.00 0.00 C ATOM 104 NZ LYS A 8 -22.465 31.191 163.569 1.00 0.00 N ATOM 0 H LYS A 8 -23.450 34.505 157.743 1.00 0.00 H new ATOM 0 HA LYS A 8 -22.884 35.032 160.545 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -22.389 32.433 159.507 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -20.833 33.238 159.483 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -21.227 33.961 161.893 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -22.705 33.019 161.896 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -21.267 30.993 161.163 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -19.859 31.977 161.509 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -20.412 30.638 163.504 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -20.692 32.331 163.858 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -22.511 30.538 164.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -22.962 32.073 163.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -22.918 30.751 162.742 1.00 0.00 H new HETATM 118 N NH2 A 9 -21.892 36.292 157.978 1.00 0.00 N TER 121 NH2 A 9