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= -0.5 USER MOD Single : A 4 THR OG1 : rot 63:sc= 0.663 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.648 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -29.288 44.533 152.799 1.00 0.00 C HETATM 2 O ACE A 1 -30.109 43.918 153.480 1.00 0.00 O HETATM 3 CH3 ACE A 1 -28.180 45.350 153.456 1.00 0.00 C HETATM 0 H1 ACE A 1 -27.210 44.965 153.143 1.00 0.00 H new HETATM 0 H2 ACE A 1 -28.270 46.394 153.155 1.00 0.00 H new HETATM 0 H3 ACE A 1 -28.267 45.276 154.540 1.00 0.00 H new ATOM 7 N PRO A 2 -29.320 44.520 151.494 1.00 0.00 N ATOM 8 CA PRO A 2 -30.342 43.769 150.716 1.00 0.00 C ATOM 9 C PRO A 2 -30.563 42.364 151.270 1.00 0.00 C ATOM 10 O PRO A 2 -29.615 41.599 151.446 1.00 0.00 O ATOM 11 CB PRO A 2 -29.771 43.709 149.290 1.00 0.00 C ATOM 12 CG PRO A 2 -28.451 44.424 149.315 1.00 0.00 C ATOM 13 CD PRO A 2 -28.383 45.219 150.617 1.00 0.00 C ATOM 0 HA PRO A 2 -31.317 44.254 150.761 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -29.644 42.675 148.969 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -30.452 44.181 148.582 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -27.628 43.711 149.258 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -28.358 45.088 148.455 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -27.375 45.225 151.031 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -28.673 46.259 150.468 1.00 0.00 H new ATOM 21 N THR A 3 -31.822 42.033 151.544 1.00 0.00 N ATOM 22 CA THR A 3 -32.157 40.719 152.078 1.00 0.00 C ATOM 23 C THR A 3 -31.570 40.543 153.474 1.00 0.00 C ATOM 24 O THR A 3 -30.614 41.222 153.848 1.00 0.00 O ATOM 25 CB THR A 3 -31.615 39.626 151.153 1.00 0.00 C ATOM 26 OG1 THR A 3 -31.425 40.162 149.850 1.00 0.00 O ATOM 27 CG2 THR A 3 -32.612 38.468 151.090 1.00 0.00 C ATOM 0 H THR A 3 -32.621 42.652 151.406 1.00 0.00 H new ATOM 0 HA THR A 3 -33.242 40.638 152.140 1.00 0.00 H new ATOM 0 HB THR A 3 -30.663 39.262 151.539 1.00 0.00 H new ATOM 0 HG1 THR A 3 -31.076 39.464 149.257 1.00 0.00 H new ATOM 0 HG21 THR A 3 -32.225 37.690 150.431 1.00 0.00 H new ATOM 0 HG22 THR A 3 -32.757 38.058 152.089 1.00 0.00 H new ATOM 0 HG23 THR A 3 -33.565 38.829 150.704 1.00 0.00 H new ATOM 35 N THR A 4 -32.147 39.626 154.242 1.00 0.00 N ATOM 36 CA THR A 4 -31.672 39.373 155.596 1.00 0.00 C ATOM 37 C THR A 4 -31.888 37.910 155.975 1.00 0.00 C ATOM 38 O THR A 4 -32.074 37.586 157.149 1.00 0.00 O ATOM 39 CB THR A 4 -32.417 40.271 156.586 1.00 0.00 C ATOM 40 OG1 THR A 4 -33.617 39.629 156.993 1.00 0.00 O ATOM 41 CG2 THR A 4 -32.751 41.605 155.917 1.00 0.00 C ATOM 0 H THR A 4 -32.938 39.050 153.953 1.00 0.00 H new ATOM 0 HA THR A 4 -30.605 39.594 155.634 1.00 0.00 H new ATOM 0 HB THR A 4 -31.788 40.453 157.457 1.00 0.00 H new ATOM 0 HG1 THR A 4 -33.400 38.794 157.458 1.00 0.00 H new ATOM 0 HG21 THR A 4 -33.282 42.243 156.623 1.00 0.00 H new ATOM 0 HG22 THR A 4 -31.829 42.096 155.605 1.00 0.00 H new ATOM 0 HG23 THR A 4 -33.380 41.427 155.045 1.00 0.00 H new ATOM 49 N THR A 5 -31.861 37.030 154.978 1.00 0.00 N ATOM 50 CA THR A 5 -32.056 35.605 155.230 1.00 0.00 C ATOM 51 C THR A 5 -30.754 34.948 155.683 1.00 0.00 C ATOM 52 O THR A 5 -30.751 34.123 156.596 1.00 0.00 O ATOM 53 CB THR A 5 -32.569 34.916 153.964 1.00 0.00 C ATOM 54 OG1 THR A 5 -32.778 35.888 152.950 1.00 0.00 O ATOM 55 CG2 THR A 5 -33.888 34.203 154.269 1.00 0.00 C ATOM 0 H THR A 5 -31.708 37.274 153.999 1.00 0.00 H new ATOM 0 HA THR A 5 -32.793 35.497 156.026 1.00 0.00 H new ATOM 0 HB THR A 5 -31.834 34.187 153.623 1.00 0.00 H new ATOM 0 HG1 THR A 5 -33.105 35.448 152.138 1.00 0.00 H new ATOM 0 HG21 THR A 5 -34.253 33.712 153.367 1.00 0.00 H new ATOM 0 HG22 THR A 5 -33.727 33.458 155.048 1.00 0.00 H new ATOM 0 HG23 THR A 5 -34.625 34.931 154.610 1.00 0.00 H new ATOM 63 N PRO A 6 -29.659 35.295 155.063 1.00 0.00 N ATOM 64 CA PRO A 6 -28.325 34.736 155.407 1.00 0.00 C ATOM 65 C PRO A 6 -27.766 35.346 156.690 1.00 0.00 C ATOM 66 O PRO A 6 -27.798 36.563 156.874 1.00 0.00 O ATOM 67 CB PRO A 6 -27.437 35.090 154.203 1.00 0.00 C ATOM 68 CG PRO A 6 -28.300 35.833 153.226 1.00 0.00 C ATOM 69 CD PRO A 6 -29.567 36.257 153.965 1.00 0.00 C ATOM 0 HA PRO A 6 -28.375 33.663 155.593 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -26.591 35.703 154.514 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -27.027 34.189 153.748 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -27.774 36.704 152.835 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -28.547 35.200 152.373 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -29.494 37.280 154.333 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -30.443 36.213 153.318 1.00 0.00 H new ATOM 77 N LEU A 7 -27.259 34.492 157.573 1.00 0.00 N ATOM 78 CA LEU A 7 -26.698 34.953 158.840 1.00 0.00 C ATOM 79 C LEU A 7 -25.317 34.348 159.068 1.00 0.00 C ATOM 80 O LEU A 7 -25.050 33.217 158.659 1.00 0.00 O ATOM 81 CB LEU A 7 -27.624 34.573 160.000 1.00 0.00 C ATOM 82 CG LEU A 7 -28.966 34.084 159.451 1.00 0.00 C ATOM 83 CD1 LEU A 7 -28.788 32.705 158.816 1.00 0.00 C ATOM 84 CD2 LEU A 7 -29.978 33.990 160.593 1.00 0.00 C ATOM 0 H LEU A 7 -27.224 33.482 157.437 1.00 0.00 H new ATOM 0 HA LEU A 7 -26.604 36.038 158.796 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -27.162 33.793 160.606 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -27.778 35.433 160.651 1.00 0.00 H new ATOM 0 HG LEU A 7 -29.327 34.786 158.699 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -29.745 32.358 158.425 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -28.066 32.770 158.002 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -28.426 32.003 159.567 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -30.935 33.642 160.204 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -29.615 33.288 161.344 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -30.107 34.973 161.047 1.00 0.00 H new ATOM 96 N LYS A 8 -24.444 35.109 159.720 1.00 0.00 N ATOM 97 CA LYS A 8 -23.090 34.639 159.997 1.00 0.00 C ATOM 98 C LYS A 8 -22.515 35.357 161.213 1.00 0.00 C ATOM 99 O LYS A 8 -21.963 34.717 162.110 1.00 0.00 O ATOM 100 CB LYS A 8 -22.190 34.887 158.785 1.00 0.00 C ATOM 101 CG LYS A 8 -22.603 36.189 158.096 1.00 0.00 C ATOM 102 CD LYS A 8 -21.522 36.602 157.096 1.00 0.00 C ATOM 103 CE LYS A 8 -21.911 37.928 156.439 1.00 0.00 C ATOM 104 NZ LYS A 8 -21.130 39.036 157.058 1.00 0.00 N ATOM 0 H LYS A 8 -24.647 36.047 160.065 1.00 0.00 H new ATOM 0 HA LYS A 8 -23.132 33.570 160.204 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -21.148 34.945 159.099 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -22.266 34.054 158.086 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -23.556 36.055 157.583 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -22.747 36.975 158.837 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -20.563 36.703 157.603 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -21.401 35.830 156.336 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -21.717 37.886 155.367 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -22.979 38.108 156.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -21.394 39.938 156.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -21.337 39.080 158.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -20.114 38.865 156.918 1.00 0.00 H new HETATM 118 N NH2 A 9 -22.570 36.659 161.278 1.00 0.00 N TER 121 NH2 A 9