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 180:sc= -0.218 USER MOD Single : A 5 THR OG1 : rot 61:sc= 0.1 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0833 USER MOD Single : A 10 A2G O4 : rot 82:sc= 0.102 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0759 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -53.515 -73.455 -43.679 1.00 0.00 C HETATM 2 O ACE A 1 -54.678 -73.506 -43.276 1.00 0.00 O HETATM 3 CH3 ACE A 1 -53.202 -73.463 -45.171 1.00 0.00 C HETATM 0 H1 ACE A 1 -52.669 -72.550 -45.436 1.00 0.00 H new HETATM 0 H2 ACE A 1 -52.581 -74.327 -45.408 1.00 0.00 H new HETATM 0 H3 ACE A 1 -54.132 -73.518 -45.737 1.00 0.00 H new ATOM 7 N PRO A 2 -52.500 -73.391 -42.860 1.00 0.00 N ATOM 8 CA PRO A 2 -52.651 -73.375 -41.381 1.00 0.00 C ATOM 9 C PRO A 2 -53.761 -72.429 -40.929 1.00 0.00 C ATOM 10 O PRO A 2 -54.241 -71.603 -41.707 1.00 0.00 O ATOM 11 CB PRO A 2 -51.286 -72.901 -40.860 1.00 0.00 C ATOM 12 CG PRO A 2 -50.417 -72.663 -42.061 1.00 0.00 C ATOM 13 CD PRO A 2 -51.096 -73.326 -43.257 1.00 0.00 C ATOM 0 HA PRO A 2 -52.932 -74.355 -40.997 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.393 -71.988 -40.274 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.842 -73.650 -40.205 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -50.289 -71.595 -42.236 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.423 -73.081 -41.904 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -50.963 -72.742 -44.168 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.688 -74.318 -43.451 1.00 0.00 H new ATOM 21 N THR A 3 -54.164 -72.556 -39.669 1.00 0.00 N ATOM 22 CA THR A 3 -55.218 -71.707 -39.126 1.00 0.00 C ATOM 23 C THR A 3 -54.931 -71.365 -37.666 1.00 0.00 C ATOM 24 O THR A 3 -54.840 -70.194 -37.300 1.00 0.00 O ATOM 25 CB THR A 3 -56.568 -72.418 -39.229 1.00 0.00 C ATOM 26 OG1 THR A 3 -56.369 -73.675 -39.838 1.00 0.00 O ATOM 27 CG2 THR A 3 -57.523 -71.596 -40.095 1.00 0.00 C ATOM 0 H THR A 3 -53.780 -73.233 -39.009 1.00 0.00 H new ATOM 0 HA THR A 3 -55.249 -70.784 -39.705 1.00 0.00 H new ATOM 0 HB THR A 3 -56.995 -72.537 -38.233 1.00 0.00 H new ATOM 0 HG21 THR A 3 -58.483 -72.108 -40.165 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.667 -70.613 -39.646 1.00 0.00 H new ATOM 0 HG23 THR A 3 -57.101 -71.480 -41.093 1.00 0.00 H new ATOM 34 N THR A 4 -54.791 -72.395 -36.840 1.00 0.00 N ATOM 35 CA THR A 4 -54.515 -72.193 -35.422 1.00 0.00 C ATOM 36 C THR A 4 -53.675 -73.340 -34.870 1.00 0.00 C ATOM 37 O THR A 4 -52.882 -73.945 -35.592 1.00 0.00 O ATOM 38 CB THR A 4 -55.828 -72.099 -34.642 1.00 0.00 C ATOM 39 OG1 THR A 4 -56.850 -71.602 -35.496 1.00 0.00 O ATOM 40 CG2 THR A 4 -55.651 -71.154 -33.452 1.00 0.00 C ATOM 0 H THR A 4 -54.863 -73.372 -37.124 1.00 0.00 H new ATOM 0 HA THR A 4 -53.958 -71.263 -35.309 1.00 0.00 H new ATOM 0 HB THR A 4 -56.106 -73.088 -34.279 1.00 0.00 H new ATOM 0 HG1 THR A 4 -57.692 -71.543 -34.998 1.00 0.00 H new ATOM 0 HG21 THR A 4 -56.587 -71.088 -32.897 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.868 -71.536 -32.797 1.00 0.00 H new ATOM 0 HG23 THR A 4 -55.372 -70.164 -33.812 1.00 0.00 H new ATOM 48 N THR A 5 -53.853 -73.634 -33.587 1.00 0.00 N ATOM 49 CA THR A 5 -53.102 -74.708 -32.947 1.00 0.00 C ATOM 50 C THR A 5 -53.820 -75.189 -31.690 1.00 0.00 C ATOM 51 O THR A 5 -53.344 -74.987 -30.573 1.00 0.00 O ATOM 52 CB THR A 5 -51.699 -74.219 -32.580 1.00 0.00 C ATOM 53 OG1 THR A 5 -51.796 -72.971 -31.907 1.00 0.00 O ATOM 54 CG2 THR A 5 -50.867 -74.051 -33.851 1.00 0.00 C ATOM 0 H THR A 5 -54.506 -73.148 -32.973 1.00 0.00 H new ATOM 0 HA THR A 5 -53.025 -75.539 -33.648 1.00 0.00 H new ATOM 0 HB THR A 5 -51.218 -74.948 -31.928 1.00 0.00 H new ATOM 0 HG1 THR A 5 -52.312 -73.084 -31.082 1.00 0.00 H new ATOM 0 HG21 THR A 5 -49.868 -73.703 -33.589 1.00 0.00 H new ATOM 0 HG22 THR A 5 -50.794 -75.008 -34.367 1.00 0.00 H new ATOM 0 HG23 THR A 5 -51.345 -73.322 -34.505 1.00 0.00 H new ATOM 62 N PRO A 6 -54.951 -75.819 -31.858 1.00 0.00 N ATOM 63 CA PRO A 6 -55.766 -76.336 -30.727 1.00 0.00 C ATOM 64 C PRO A 6 -54.910 -77.047 -29.683 1.00 0.00 C ATOM 65 O PRO A 6 -53.853 -77.593 -30.000 1.00 0.00 O ATOM 66 CB PRO A 6 -56.754 -77.316 -31.382 1.00 0.00 C ATOM 67 CG PRO A 6 -56.458 -77.319 -32.852 1.00 0.00 C ATOM 68 CD PRO A 6 -55.577 -76.107 -33.147 1.00 0.00 C ATOM 0 HA PRO A 6 -56.265 -75.529 -30.190 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -56.640 -78.316 -30.964 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -57.783 -77.008 -31.196 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -55.951 -78.240 -33.139 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -57.382 -77.271 -33.429 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -54.834 -76.328 -33.914 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -56.164 -75.262 -33.506 1.00 0.00 H new ATOM 76 N LEU A 7 -55.374 -77.036 -28.437 1.00 0.00 N ATOM 77 CA LEU A 7 -54.642 -77.683 -27.354 1.00 0.00 C ATOM 78 C LEU A 7 -55.544 -77.879 -26.140 1.00 0.00 C ATOM 79 O LEU A 7 -55.064 -78.023 -25.016 1.00 0.00 O ATOM 80 CB LEU A 7 -53.432 -76.833 -26.961 1.00 0.00 C ATOM 81 CG LEU A 7 -53.775 -75.352 -27.118 1.00 0.00 C ATOM 82 CD1 LEU A 7 -55.007 -75.020 -26.273 1.00 0.00 C ATOM 83 CD2 LEU A 7 -52.592 -74.503 -26.648 1.00 0.00 C ATOM 0 H LEU A 7 -56.246 -76.590 -28.154 1.00 0.00 H new ATOM 0 HA LEU A 7 -54.303 -78.659 -27.702 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.146 -77.043 -25.930 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -52.577 -77.087 -27.587 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.985 -75.137 -28.166 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -55.251 -73.964 -26.385 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -55.850 -75.625 -26.606 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -54.798 -75.235 -25.225 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.835 -73.446 -26.760 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.383 -74.719 -25.600 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -51.714 -74.738 -27.249 1.00 0.00 H new ATOM 95 N LYS A 8 -56.852 -77.884 -26.375 1.00 0.00 N ATOM 96 CA LYS A 8 -57.812 -78.064 -25.292 1.00 0.00 C ATOM 97 C LYS A 8 -58.000 -79.545 -24.983 1.00 0.00 C ATOM 98 O LYS A 8 -57.492 -80.039 -23.976 1.00 0.00 O ATOM 99 CB LYS A 8 -59.157 -77.447 -25.680 1.00 0.00 C ATOM 100 CG LYS A 8 -59.118 -75.937 -25.433 1.00 0.00 C ATOM 101 CD LYS A 8 -59.609 -75.639 -24.015 1.00 0.00 C ATOM 102 CE LYS A 8 -59.236 -74.204 -23.637 1.00 0.00 C ATOM 103 NZ LYS A 8 -57.858 -74.182 -23.068 1.00 0.00 N ATOM 0 H LYS A 8 -57.269 -77.766 -27.298 1.00 0.00 H new ATOM 0 HA LYS A 8 -57.426 -77.566 -24.403 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -59.372 -77.649 -26.729 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -59.959 -77.901 -25.097 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -58.103 -75.562 -25.564 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -59.744 -75.422 -26.162 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -60.689 -75.773 -23.957 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -59.163 -76.340 -23.309 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -59.289 -73.560 -24.515 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -59.947 -73.811 -22.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -57.604 -73.207 -22.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -57.823 -74.784 -22.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -57.185 -74.540 -23.775 1.00 0.00 H new HETATM 117 N NH2 A 9 -58.703 -80.287 -25.793 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -58.412 -74.226 -40.822 1.00 0.00 O HETATM 122 C1 A2G A 10 -57.557 -74.424 -39.719 1.00 0.00 C HETATM 123 C2 A2G A 10 -57.186 -75.907 -39.662 1.00 0.00 C HETATM 124 N2 A2G A 10 -56.341 -76.169 -38.503 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.448 -76.288 -40.947 1.00 0.00 C HETATM 126 O3 A2G A 10 -56.264 -77.696 -40.987 1.00 0.00 O HETATM 127 C4 A2G A 10 -57.273 -75.848 -42.159 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.450 -76.638 -42.243 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.659 -74.375 -42.004 1.00 0.00 C HETATM 130 C6 A2G A 10 -58.518 -73.940 -43.193 1.00 0.00 C HETATM 131 O6 A2G A 10 -58.186 -74.723 -44.330 1.00 0.00 O HETATM 132 C7 A2G A 10 -56.702 -77.047 -37.574 1.00 0.00 C HETATM 133 O7 A2G A 10 -57.754 -77.686 -37.628 1.00 0.00 O HETATM 134 C8 A2G A 10 -55.771 -77.179 -36.373 1.00 0.00 C HETATM 0 HO4 A2G A 10 -59.128 -76.281 -41.632 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -57.029 -78.113 -41.435 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -55.457 -75.669 -38.404 1.00 0.00 H new HETATM 0 H8B A2G A 10 -54.782 -77.490 -36.711 1.00 0.00 H new HETATM 0 H8A A2G A 10 -55.695 -76.218 -35.864 1.00 0.00 H new HETATM 0 H8 A2G A 10 -56.169 -77.924 -35.684 1.00 0.00 H new HETATM 0 H6 A2G A 10 -58.355 -72.884 -43.406 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.758 -73.763 -41.962 1.00 0.00 H new HETATM 0 H4 A2G A 10 -56.683 -75.977 -43.066 1.00 0.00 H new HETATM 0 H3 A2G A 10 -55.477 -75.793 -40.969 1.00 0.00 H new HETATM 0 H2 A2G A 10 -58.093 -76.505 -39.571 1.00 0.00 H new HETATM 0 H15 A2G A 10 -58.738 -74.445 -45.091 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.575 -74.057 -42.954 1.00 0.00 H new