USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 77 hydrogens (19 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 4 THR OG1 : rot 34:sc= 0.768 USER MOD Single : A 5 THR OG1 : rot 57:sc= 0.113 USER MOD Single : A 8 LYS NZ :NH3+ -157:sc= -0.219 (180deg=-0.926) USER MOD Single : A 10 A2G O3 : rot 96:sc= 0.0845 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.0967 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0793 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.236 -71.914 -44.012 1.00 0.00 C HETATM 2 O ACE A 1 -53.307 -72.502 -43.863 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.837 -71.345 -45.369 1.00 0.00 C HETATM 0 H1 ACE A 1 -51.695 -70.268 -45.284 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.907 -71.808 -45.699 1.00 0.00 H new HETATM 0 H3 ACE A 1 -52.623 -71.552 -46.096 1.00 0.00 H new ATOM 7 N PRO A 2 -51.393 -71.748 -43.029 1.00 0.00 N ATOM 8 CA PRO A 2 -51.646 -72.250 -41.651 1.00 0.00 C ATOM 9 C PRO A 2 -53.071 -71.957 -41.189 1.00 0.00 C ATOM 10 O PRO A 2 -53.788 -71.174 -41.813 1.00 0.00 O ATOM 11 CB PRO A 2 -50.625 -71.505 -40.779 1.00 0.00 C ATOM 12 CG PRO A 2 -49.837 -70.610 -41.690 1.00 0.00 C ATOM 13 CD PRO A 2 -50.105 -71.064 -43.123 1.00 0.00 C ATOM 0 HA PRO A 2 -51.541 -73.333 -41.592 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.129 -70.922 -40.008 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -49.968 -72.209 -40.268 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.133 -69.570 -41.556 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.773 -70.671 -41.461 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -50.149 -70.219 -43.810 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.322 -71.730 -43.486 1.00 0.00 H new ATOM 21 N THR A 3 -53.473 -72.589 -40.092 1.00 0.00 N ATOM 22 CA THR A 3 -54.814 -72.388 -39.555 1.00 0.00 C ATOM 23 C THR A 3 -54.789 -72.402 -38.029 1.00 0.00 C ATOM 24 O THR A 3 -54.141 -73.252 -37.418 1.00 0.00 O ATOM 25 CB THR A 3 -55.750 -73.488 -40.061 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.184 -74.741 -39.744 1.00 0.00 O ATOM 27 CG2 THR A 3 -55.900 -73.384 -41.579 1.00 0.00 C ATOM 0 H THR A 3 -52.895 -73.240 -39.561 1.00 0.00 H new ATOM 0 HA THR A 3 -55.178 -71.417 -39.892 1.00 0.00 H new ATOM 0 HB THR A 3 -56.728 -73.380 -39.593 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.567 -74.170 -41.933 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.316 -72.410 -41.838 1.00 0.00 H new ATOM 0 HG23 THR A 3 -54.924 -73.498 -42.050 1.00 0.00 H new ATOM 34 N THR A 4 -55.497 -71.456 -37.422 1.00 0.00 N ATOM 35 CA THR A 4 -55.548 -71.368 -35.967 1.00 0.00 C ATOM 36 C THR A 4 -56.726 -72.171 -35.423 1.00 0.00 C ATOM 37 O THR A 4 -57.879 -71.900 -35.755 1.00 0.00 O ATOM 38 CB THR A 4 -55.682 -69.906 -35.536 1.00 0.00 C ATOM 39 OG1 THR A 4 -56.911 -69.383 -36.017 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.519 -69.094 -36.110 1.00 0.00 C ATOM 0 H THR A 4 -56.040 -70.744 -37.910 1.00 0.00 H new ATOM 0 HA THR A 4 -54.624 -71.782 -35.564 1.00 0.00 H new ATOM 0 HB THR A 4 -55.662 -69.844 -34.448 1.00 0.00 H new ATOM 0 HG1 THR A 4 -57.590 -70.089 -36.015 1.00 0.00 H new ATOM 0 HG21 THR A 4 -54.615 -68.053 -35.802 1.00 0.00 H new ATOM 0 HG22 THR A 4 -53.576 -69.496 -35.739 1.00 0.00 H new ATOM 0 HG23 THR A 4 -54.536 -69.154 -37.198 1.00 0.00 H new ATOM 48 N THR A 5 -56.426 -73.158 -34.586 1.00 0.00 N ATOM 49 CA THR A 5 -57.468 -73.996 -34.004 1.00 0.00 C ATOM 50 C THR A 5 -56.965 -74.671 -32.732 1.00 0.00 C ATOM 51 O THR A 5 -56.808 -75.891 -32.684 1.00 0.00 O ATOM 52 CB THR A 5 -57.904 -75.063 -35.012 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.755 -75.699 -35.553 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.706 -74.407 -36.138 1.00 0.00 C ATOM 0 H THR A 5 -55.477 -73.396 -34.297 1.00 0.00 H new ATOM 0 HA THR A 5 -58.319 -73.363 -33.754 1.00 0.00 H new ATOM 0 HB THR A 5 -58.527 -75.804 -34.511 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.220 -76.082 -34.826 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.016 -75.167 -36.855 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.588 -73.921 -35.721 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.086 -73.665 -36.641 1.00 0.00 H new ATOM 62 N PRO A 6 -56.713 -73.898 -31.712 1.00 0.00 N ATOM 63 CA PRO A 6 -56.208 -74.412 -30.410 1.00 0.00 C ATOM 64 C PRO A 6 -56.958 -75.664 -29.960 1.00 0.00 C ATOM 65 O PRO A 6 -58.008 -75.999 -30.506 1.00 0.00 O ATOM 66 CB PRO A 6 -56.437 -73.255 -29.425 1.00 0.00 C ATOM 67 CG PRO A 6 -57.065 -72.135 -30.202 1.00 0.00 C ATOM 68 CD PRO A 6 -56.883 -72.447 -31.686 1.00 0.00 C ATOM 0 HA PRO A 6 -55.161 -74.710 -30.475 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -57.086 -73.568 -28.607 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -55.495 -72.935 -28.980 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -58.123 -72.044 -29.956 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -56.596 -71.184 -29.950 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.748 -72.134 -32.271 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -56.015 -71.934 -32.100 1.00 0.00 H new ATOM 76 N LEU A 7 -56.409 -76.349 -28.962 1.00 0.00 N ATOM 77 CA LEU A 7 -57.035 -77.561 -28.446 1.00 0.00 C ATOM 78 C LEU A 7 -56.453 -77.927 -27.086 1.00 0.00 C ATOM 79 O LEU A 7 -56.298 -79.105 -26.762 1.00 0.00 O ATOM 80 CB LEU A 7 -56.817 -78.717 -29.425 1.00 0.00 C ATOM 81 CG LEU A 7 -58.089 -79.563 -29.508 1.00 0.00 C ATOM 82 CD1 LEU A 7 -57.917 -80.642 -30.578 1.00 0.00 C ATOM 83 CD2 LEU A 7 -58.348 -80.226 -28.153 1.00 0.00 C ATOM 0 H LEU A 7 -55.539 -76.088 -28.498 1.00 0.00 H new ATOM 0 HA LEU A 7 -58.103 -77.377 -28.333 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -56.561 -78.329 -30.411 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.979 -79.332 -29.097 1.00 0.00 H new ATOM 0 HG LEU A 7 -58.933 -78.925 -29.769 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -58.824 -81.244 -30.636 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -57.731 -80.171 -31.543 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -57.073 -81.281 -30.318 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -59.254 -80.829 -28.210 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -57.503 -80.864 -27.893 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -58.471 -79.458 -27.390 1.00 0.00 H new ATOM 95 N LYS A 8 -56.131 -76.910 -26.292 1.00 0.00 N ATOM 96 CA LYS A 8 -55.566 -77.138 -24.966 1.00 0.00 C ATOM 97 C LYS A 8 -55.815 -75.934 -24.065 1.00 0.00 C ATOM 98 O LYS A 8 -54.975 -75.596 -23.231 1.00 0.00 O ATOM 99 CB LYS A 8 -54.062 -77.392 -25.077 1.00 0.00 C ATOM 100 CG LYS A 8 -53.657 -78.497 -24.098 1.00 0.00 C ATOM 101 CD LYS A 8 -53.879 -78.014 -22.664 1.00 0.00 C ATOM 102 CE LYS A 8 -53.393 -79.084 -21.684 1.00 0.00 C ATOM 103 NZ LYS A 8 -53.856 -80.424 -22.142 1.00 0.00 N ATOM 0 H LYS A 8 -56.250 -75.928 -26.541 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.051 -78.011 -24.529 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -53.806 -77.682 -26.096 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -53.511 -76.477 -24.858 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.244 -79.396 -24.285 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -52.610 -78.763 -24.246 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -53.341 -77.081 -22.496 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -54.936 -77.807 -22.498 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -52.305 -79.066 -21.619 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -53.775 -78.877 -20.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -53.882 -81.077 -21.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -54.809 -80.341 -22.551 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -53.201 -80.790 -22.862 1.00 0.00 H new HETATM 117 N NH2 A 9 -56.928 -75.261 -24.182 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.232 -75.701 -39.163 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.948 -75.329 -38.715 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.223 -76.591 -38.242 1.00 0.00 C HETATM 124 N2 A2G A 10 -53.906 -76.247 -37.719 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.086 -77.560 -39.417 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.584 -78.803 -38.949 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.456 -77.774 -40.063 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.291 -78.499 -39.173 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.093 -76.418 -40.369 1.00 0.00 C HETATM 130 C6 A2G A 10 -58.481 -76.625 -40.980 1.00 0.00 C HETATM 131 O6 A2G A 10 -58.561 -77.926 -41.543 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.607 -76.425 -36.436 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.406 -76.883 -35.620 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.225 -75.953 -35.995 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.755 -77.874 -38.577 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.330 -79.419 -38.792 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.202 -75.863 -38.349 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.461 -76.488 -36.559 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.130 -74.883 -36.180 1.00 0.00 H new HETATM 0 H8 A2G A 10 -52.096 -76.150 -34.931 1.00 0.00 H new HETATM 0 H6 A2G A 10 -58.668 -75.873 -41.747 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.464 -75.869 -41.070 1.00 0.00 H new HETATM 0 H4 A2G A 10 -56.337 -78.337 -40.989 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.398 -77.144 -40.153 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.798 -77.064 -37.446 1.00 0.00 H new HETATM 0 H15 A2G A 10 -59.450 -78.060 -41.933 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.249 -76.500 -40.216 1.00 0.00 H new