USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=5 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 46:sc= 0.579 USER MOD Single : A 5 THR OG1 : rot 120:sc= -0.393 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 88:sc= 0.077 USER MOD Single : A 10 A2G O4 : rot 90:sc= 0.1 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0289 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.830 -72.050 -43.259 1.00 0.00 C HETATM 2 O ACE A 1 -53.918 -72.360 -42.772 1.00 0.00 O HETATM 3 CH3 ACE A 1 -52.735 -71.511 -44.682 1.00 0.00 C HETATM 0 H1 ACE A 1 -52.301 -70.511 -44.664 1.00 0.00 H new HETATM 0 H2 ACE A 1 -52.104 -72.169 -45.279 1.00 0.00 H new HETATM 0 H3 ACE A 1 -53.731 -71.467 -45.121 1.00 0.00 H new ATOM 7 N PRO A 2 -51.713 -72.165 -42.592 1.00 0.00 N ATOM 8 CA PRO A 2 -51.651 -72.677 -41.197 1.00 0.00 C ATOM 9 C PRO A 2 -52.738 -72.067 -40.316 1.00 0.00 C ATOM 10 O PRO A 2 -52.684 -70.886 -39.975 1.00 0.00 O ATOM 11 CB PRO A 2 -50.255 -72.270 -40.701 1.00 0.00 C ATOM 12 CG PRO A 2 -49.583 -71.542 -41.828 1.00 0.00 C ATOM 13 CD PRO A 2 -50.386 -71.820 -43.097 1.00 0.00 C ATOM 0 HA PRO A 2 -51.816 -73.754 -41.157 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.330 -71.632 -39.820 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -49.678 -73.148 -40.411 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.545 -70.472 -41.625 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.554 -71.881 -41.944 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -50.419 -70.948 -43.750 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.952 -72.635 -43.676 1.00 0.00 H new ATOM 21 N THR A 3 -53.723 -72.881 -39.951 1.00 0.00 N ATOM 22 CA THR A 3 -54.818 -72.412 -39.109 1.00 0.00 C ATOM 23 C THR A 3 -54.545 -72.739 -37.644 1.00 0.00 C ATOM 24 O THR A 3 -53.662 -73.537 -37.330 1.00 0.00 O ATOM 25 CB THR A 3 -56.131 -73.066 -39.544 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.836 -74.105 -40.452 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.017 -72.034 -40.244 1.00 0.00 C ATOM 0 H THR A 3 -53.786 -73.862 -40.223 1.00 0.00 H new ATOM 0 HA THR A 3 -54.898 -71.331 -39.220 1.00 0.00 H new ATOM 0 HB THR A 3 -56.653 -73.457 -38.671 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.951 -72.505 -40.552 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.233 -71.215 -39.558 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.500 -71.646 -41.122 1.00 0.00 H new ATOM 34 N THR A 4 -55.309 -72.117 -36.752 1.00 0.00 N ATOM 35 CA THR A 4 -55.142 -72.350 -35.323 1.00 0.00 C ATOM 36 C THR A 4 -56.048 -73.485 -34.854 1.00 0.00 C ATOM 37 O THR A 4 -57.255 -73.302 -34.692 1.00 0.00 O ATOM 38 CB THR A 4 -55.473 -71.076 -34.542 1.00 0.00 C ATOM 39 OG1 THR A 4 -56.751 -70.598 -34.940 1.00 0.00 O ATOM 40 CG2 THR A 4 -54.414 -70.009 -34.831 1.00 0.00 C ATOM 0 H THR A 4 -56.045 -71.452 -36.991 1.00 0.00 H new ATOM 0 HA THR A 4 -54.104 -72.629 -35.140 1.00 0.00 H new ATOM 0 HB THR A 4 -55.483 -71.295 -33.474 1.00 0.00 H new ATOM 0 HG1 THR A 4 -57.385 -71.345 -34.968 1.00 0.00 H new ATOM 0 HG21 THR A 4 -54.650 -69.102 -34.275 1.00 0.00 H new ATOM 0 HG22 THR A 4 -53.434 -70.377 -34.526 1.00 0.00 H new ATOM 0 HG23 THR A 4 -54.403 -69.787 -35.898 1.00 0.00 H new ATOM 48 N THR A 5 -55.458 -74.656 -34.638 1.00 0.00 N ATOM 49 CA THR A 5 -56.222 -75.813 -34.189 1.00 0.00 C ATOM 50 C THR A 5 -56.480 -75.735 -32.687 1.00 0.00 C ATOM 51 O THR A 5 -55.782 -75.027 -31.962 1.00 0.00 O ATOM 52 CB THR A 5 -55.459 -77.100 -34.511 1.00 0.00 C ATOM 53 OG1 THR A 5 -55.461 -77.948 -33.371 1.00 0.00 O ATOM 54 CG2 THR A 5 -54.019 -76.760 -34.894 1.00 0.00 C ATOM 0 H THR A 5 -54.461 -74.828 -34.766 1.00 0.00 H new ATOM 0 HA THR A 5 -57.179 -75.818 -34.711 1.00 0.00 H new ATOM 0 HB THR A 5 -55.942 -77.610 -35.344 1.00 0.00 H new ATOM 0 HG1 THR A 5 -55.897 -78.796 -33.595 1.00 0.00 H new ATOM 0 HG21 THR A 5 -53.477 -77.678 -35.123 1.00 0.00 H new ATOM 0 HG22 THR A 5 -54.019 -76.111 -35.769 1.00 0.00 H new ATOM 0 HG23 THR A 5 -53.532 -76.249 -34.063 1.00 0.00 H new ATOM 62 N PRO A 6 -57.468 -76.447 -32.218 1.00 0.00 N ATOM 63 CA PRO A 6 -57.840 -76.468 -30.778 1.00 0.00 C ATOM 64 C PRO A 6 -56.616 -76.590 -29.873 1.00 0.00 C ATOM 65 O PRO A 6 -55.495 -76.766 -30.350 1.00 0.00 O ATOM 66 CB PRO A 6 -58.749 -77.698 -30.634 1.00 0.00 C ATOM 67 CG PRO A 6 -58.854 -78.328 -31.991 1.00 0.00 C ATOM 68 CD PRO A 6 -58.338 -77.314 -33.010 1.00 0.00 C ATOM 0 HA PRO A 6 -58.331 -75.543 -30.477 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.333 -78.402 -29.913 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -59.733 -77.409 -30.266 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -58.268 -79.246 -32.034 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -59.887 -78.599 -32.209 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -57.792 -77.800 -33.819 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -59.154 -76.754 -33.468 1.00 0.00 H new ATOM 76 N LEU A 7 -56.840 -76.495 -28.566 1.00 0.00 N ATOM 77 CA LEU A 7 -55.749 -76.597 -27.605 1.00 0.00 C ATOM 78 C LEU A 7 -56.292 -76.854 -26.203 1.00 0.00 C ATOM 79 O LEU A 7 -57.140 -77.724 -26.005 1.00 0.00 O ATOM 80 CB LEU A 7 -54.929 -75.304 -27.607 1.00 0.00 C ATOM 81 CG LEU A 7 -53.570 -75.561 -26.953 1.00 0.00 C ATOM 82 CD1 LEU A 7 -52.532 -75.863 -28.035 1.00 0.00 C ATOM 83 CD2 LEU A 7 -53.141 -74.319 -26.169 1.00 0.00 C ATOM 0 H LEU A 7 -57.760 -76.349 -28.151 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.112 -77.433 -27.895 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.792 -74.949 -28.629 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -55.462 -74.522 -27.067 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.647 -76.412 -26.276 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.564 -76.046 -27.569 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -52.838 -76.746 -28.596 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -52.454 -75.012 -28.712 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.173 -74.500 -25.702 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -53.064 -73.469 -26.847 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.881 -74.102 -25.398 1.00 0.00 H new ATOM 95 N LYS A 8 -55.798 -76.090 -25.233 1.00 0.00 N ATOM 96 CA LYS A 8 -56.242 -76.246 -23.852 1.00 0.00 C ATOM 97 C LYS A 8 -57.536 -75.473 -23.616 1.00 0.00 C ATOM 98 O LYS A 8 -57.711 -74.861 -22.563 1.00 0.00 O ATOM 99 CB LYS A 8 -55.160 -75.738 -22.896 1.00 0.00 C ATOM 100 CG LYS A 8 -55.411 -76.303 -21.497 1.00 0.00 C ATOM 101 CD LYS A 8 -54.583 -77.574 -21.303 1.00 0.00 C ATOM 102 CE LYS A 8 -54.895 -78.184 -19.935 1.00 0.00 C ATOM 103 NZ LYS A 8 -53.999 -79.350 -19.694 1.00 0.00 N ATOM 0 H LYS A 8 -55.097 -75.363 -25.376 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.425 -77.304 -23.665 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.175 -76.040 -23.251 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -55.168 -74.648 -22.867 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -55.144 -75.564 -20.742 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -56.471 -76.523 -21.367 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -54.808 -78.291 -22.092 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -53.520 -77.343 -21.376 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -54.757 -77.438 -19.152 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -55.938 -78.499 -19.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -54.211 -79.765 -18.764 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -54.152 -80.064 -20.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -53.008 -79.036 -19.715 1.00 0.00 H new HETATM 117 N NH2 A 9 -58.459 -75.466 -24.539 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.997 -74.773 -41.030 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.822 -75.104 -40.323 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.265 -76.405 -40.905 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.075 -76.813 -40.168 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.923 -76.189 -42.380 1.00 0.00 C HETATM 126 O3 A2G A 10 -55.581 -77.432 -42.974 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.134 -75.594 -43.102 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.166 -76.566 -43.173 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.636 -74.371 -42.332 1.00 0.00 C HETATM 130 C6 A2G A 10 -58.872 -73.796 -43.028 1.00 0.00 C HETATM 131 O6 A2G A 10 -58.600 -73.626 -44.411 1.00 0.00 O HETATM 132 C7 A2G A 10 -55.040 -77.962 -39.501 1.00 0.00 C HETATM 133 O7 A2G A 10 -55.992 -78.742 -39.459 1.00 0.00 O HETATM 134 C8 A2G A 10 -53.746 -78.269 -38.755 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.738 -76.494 -42.380 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -56.392 -77.868 -43.310 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.255 -76.206 -40.164 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.918 -78.308 -39.463 1.00 0.00 H new HETATM 0 H8A A2G A 10 -53.557 -77.488 -38.018 1.00 0.00 H new HETATM 0 H8 A2G A 10 -53.837 -79.231 -38.250 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.143 -72.840 -42.580 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.852 -73.615 -42.295 1.00 0.00 H new HETATM 0 H4 A2G A 10 -56.847 -75.295 -44.110 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.079 -75.504 -42.461 1.00 0.00 H new HETATM 0 H2 A2G A 10 -57.013 -77.193 -40.818 1.00 0.00 H new HETATM 0 H15 A2G A 10 -59.392 -73.259 -44.857 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.722 -74.464 -42.893 1.00 0.00 H new