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 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0337 USER MOD Single : A 8 LYS NZ :NH3+ -156:sc= -0.0611 (180deg=-0.394) USER MOD Single : A 10 A2G O3 : rot 87:sc= 0.0723 USER MOD Single : A 10 A2G O4 : rot 84:sc= 0.098 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0609 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.210 -76.322 -37.160 1.00 0.00 C HETATM 2 O ACE A 1 -51.288 -75.190 -37.638 1.00 0.00 O HETATM 3 CH3 ACE A 1 -49.860 -77.015 -37.004 1.00 0.00 C HETATM 0 H1 ACE A 1 -49.687 -77.242 -35.952 1.00 0.00 H new HETATM 0 H2 ACE A 1 -49.857 -77.941 -37.580 1.00 0.00 H new HETATM 0 H3 ACE A 1 -49.070 -76.359 -37.369 1.00 0.00 H new ATOM 7 N PRO A 2 -52.264 -76.983 -36.766 1.00 0.00 N ATOM 8 CA PRO A 2 -53.644 -76.436 -36.857 1.00 0.00 C ATOM 9 C PRO A 2 -53.717 -74.986 -36.387 1.00 0.00 C ATOM 10 O PRO A 2 -52.827 -74.505 -35.685 1.00 0.00 O ATOM 11 CB PRO A 2 -54.480 -77.348 -35.944 1.00 0.00 C ATOM 12 CG PRO A 2 -53.544 -78.370 -35.370 1.00 0.00 C ATOM 13 CD PRO A 2 -52.256 -78.325 -36.189 1.00 0.00 C ATOM 0 HA PRO A 2 -54.003 -76.425 -37.886 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -54.953 -76.770 -35.150 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -55.279 -77.830 -36.507 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -53.339 -78.156 -34.321 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -53.990 -79.364 -35.411 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -51.378 -78.488 -35.564 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -52.245 -79.094 -36.962 1.00 0.00 H new ATOM 21 N THR A 3 -54.782 -74.294 -36.777 1.00 0.00 N ATOM 22 CA THR A 3 -54.961 -72.899 -36.390 1.00 0.00 C ATOM 23 C THR A 3 -56.435 -72.596 -36.144 1.00 0.00 C ATOM 24 O THR A 3 -56.783 -71.873 -35.210 1.00 0.00 O ATOM 25 CB THR A 3 -54.424 -71.979 -37.488 1.00 0.00 C ATOM 26 OG1 THR A 3 -54.207 -72.746 -38.652 1.00 0.00 O ATOM 27 CG2 THR A 3 -53.095 -71.365 -37.047 1.00 0.00 C ATOM 0 H THR A 3 -55.530 -74.673 -37.357 1.00 0.00 H new ATOM 0 HA THR A 3 -54.408 -72.724 -35.467 1.00 0.00 H new ATOM 0 HB THR A 3 -55.143 -71.183 -37.682 1.00 0.00 H new ATOM 0 HG21 THR A 3 -52.718 -70.711 -37.833 1.00 0.00 H new ATOM 0 HG22 THR A 3 -53.246 -70.787 -36.135 1.00 0.00 H new ATOM 0 HG23 THR A 3 -52.372 -72.159 -36.858 1.00 0.00 H new ATOM 34 N THR A 4 -57.297 -73.153 -36.989 1.00 0.00 N ATOM 35 CA THR A 4 -58.733 -72.935 -36.852 1.00 0.00 C ATOM 36 C THR A 4 -59.360 -74.024 -35.988 1.00 0.00 C ATOM 37 O THR A 4 -60.558 -74.294 -36.085 1.00 0.00 O ATOM 38 CB THR A 4 -59.394 -72.931 -38.232 1.00 0.00 C ATOM 39 OG1 THR A 4 -58.598 -72.176 -39.134 1.00 0.00 O ATOM 40 CG2 THR A 4 -60.787 -72.308 -38.132 1.00 0.00 C ATOM 0 H THR A 4 -57.030 -73.753 -37.769 1.00 0.00 H new ATOM 0 HA THR A 4 -58.891 -71.970 -36.371 1.00 0.00 H new ATOM 0 HB THR A 4 -59.483 -73.955 -38.595 1.00 0.00 H new ATOM 0 HG1 THR A 4 -59.019 -72.174 -40.019 1.00 0.00 H new ATOM 0 HG21 THR A 4 -61.256 -72.306 -39.116 1.00 0.00 H new ATOM 0 HG22 THR A 4 -61.397 -72.889 -37.440 1.00 0.00 H new ATOM 0 HG23 THR A 4 -60.702 -71.284 -37.768 1.00 0.00 H new ATOM 48 N THR A 5 -58.544 -74.646 -35.144 1.00 0.00 N ATOM 49 CA THR A 5 -59.030 -75.706 -34.267 1.00 0.00 C ATOM 50 C THR A 5 -58.079 -75.907 -33.091 1.00 0.00 C ATOM 51 O THR A 5 -57.394 -76.925 -33.001 1.00 0.00 O ATOM 52 CB THR A 5 -59.160 -77.014 -35.050 1.00 0.00 C ATOM 53 OG1 THR A 5 -58.510 -76.878 -36.307 1.00 0.00 O ATOM 54 CG2 THR A 5 -60.639 -77.335 -35.270 1.00 0.00 C ATOM 0 H THR A 5 -57.550 -74.437 -35.048 1.00 0.00 H new ATOM 0 HA THR A 5 -60.008 -75.414 -33.883 1.00 0.00 H new ATOM 0 HB THR A 5 -58.696 -77.823 -34.486 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.591 -77.716 -36.809 1.00 0.00 H new ATOM 0 HG21 THR A 5 -60.730 -78.267 -35.828 1.00 0.00 H new ATOM 0 HG22 THR A 5 -61.136 -77.439 -34.306 1.00 0.00 H new ATOM 0 HG23 THR A 5 -61.107 -76.528 -35.834 1.00 0.00 H new ATOM 62 N PRO A 6 -58.031 -74.956 -32.199 1.00 0.00 N ATOM 63 CA PRO A 6 -57.146 -75.009 -31.005 1.00 0.00 C ATOM 64 C PRO A 6 -57.182 -76.376 -30.326 1.00 0.00 C ATOM 65 O PRO A 6 -57.987 -77.235 -30.683 1.00 0.00 O ATOM 66 CB PRO A 6 -57.697 -73.921 -30.069 1.00 0.00 C ATOM 67 CG PRO A 6 -58.873 -73.299 -30.765 1.00 0.00 C ATOM 68 CD PRO A 6 -58.817 -73.724 -32.231 1.00 0.00 C ATOM 0 HA PRO A 6 -56.102 -74.847 -31.273 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -57.997 -74.350 -29.113 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -56.934 -73.172 -29.857 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.806 -73.626 -30.307 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -58.839 -72.213 -30.679 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.814 -73.894 -32.638 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.345 -72.963 -32.852 1.00 0.00 H new ATOM 76 N LEU A 7 -56.304 -76.568 -29.348 1.00 0.00 N ATOM 77 CA LEU A 7 -56.245 -77.834 -28.627 1.00 0.00 C ATOM 78 C LEU A 7 -55.460 -77.676 -27.328 1.00 0.00 C ATOM 79 O LEU A 7 -55.773 -78.310 -26.321 1.00 0.00 O ATOM 80 CB LEU A 7 -55.581 -78.902 -29.499 1.00 0.00 C ATOM 81 CG LEU A 7 -54.301 -78.334 -30.115 1.00 0.00 C ATOM 82 CD1 LEU A 7 -53.141 -79.299 -29.865 1.00 0.00 C ATOM 83 CD2 LEU A 7 -54.499 -78.156 -31.623 1.00 0.00 C ATOM 0 H LEU A 7 -55.628 -75.870 -29.038 1.00 0.00 H new ATOM 0 HA LEU A 7 -57.263 -78.141 -28.388 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -55.349 -79.783 -28.900 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -56.265 -79.222 -30.285 1.00 0.00 H new ATOM 0 HG LEU A 7 -54.075 -77.370 -29.659 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -52.229 -78.894 -30.304 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.000 -79.429 -28.792 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -53.365 -80.263 -30.321 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -53.588 -77.751 -32.064 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -54.724 -79.121 -32.077 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -55.326 -77.469 -31.803 1.00 0.00 H new ATOM 95 N LYS A 8 -54.439 -76.825 -27.359 1.00 0.00 N ATOM 96 CA LYS A 8 -53.617 -76.590 -26.179 1.00 0.00 C ATOM 97 C LYS A 8 -54.272 -75.559 -25.266 1.00 0.00 C ATOM 98 O LYS A 8 -55.290 -74.967 -25.625 1.00 0.00 O ATOM 99 CB LYS A 8 -52.231 -76.095 -26.597 1.00 0.00 C ATOM 100 CG LYS A 8 -52.376 -75.026 -27.682 1.00 0.00 C ATOM 101 CD LYS A 8 -51.205 -74.045 -27.591 1.00 0.00 C ATOM 102 CE LYS A 8 -51.045 -73.316 -28.926 1.00 0.00 C ATOM 103 NZ LYS A 8 -50.476 -74.251 -29.938 1.00 0.00 N ATOM 0 H LYS A 8 -54.163 -76.290 -28.183 1.00 0.00 H new ATOM 0 HA LYS A 8 -53.519 -77.530 -25.636 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -51.705 -75.684 -25.735 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -51.633 -76.927 -26.969 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -52.398 -75.493 -28.667 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -53.320 -74.495 -27.560 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -51.380 -73.326 -26.791 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -50.288 -74.579 -27.344 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -52.010 -72.940 -29.265 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -50.391 -72.452 -28.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -49.997 -73.706 -30.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -49.792 -74.886 -29.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -51.242 -74.814 -30.360 1.00 0.00 H new HETATM 117 N NH2 A 9 -53.746 -75.306 -24.098 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -55.150 -71.312 -40.235 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.284 -72.530 -39.536 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.300 -73.669 -40.558 1.00 0.00 C HETATM 124 N2 A2G A 10 -55.489 -74.947 -39.882 1.00 0.00 N HETATM 125 C3 A2G A 10 -53.977 -73.670 -41.327 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.055 -74.599 -42.399 1.00 0.00 O HETATM 127 C4 A2G A 10 -53.709 -72.271 -41.884 1.00 0.00 C HETATM 128 O4 A2G A 10 -54.651 -71.981 -42.908 1.00 0.00 O HETATM 129 C5 A2G A 10 -53.843 -71.241 -40.761 1.00 0.00 C HETATM 130 C6 A2G A 10 -53.616 -69.835 -41.320 1.00 0.00 C HETATM 131 O6 A2G A 10 -52.710 -69.900 -42.412 1.00 0.00 O HETATM 132 C7 A2G A 10 -56.484 -75.761 -40.218 1.00 0.00 C HETATM 133 O7 A2G A 10 -57.298 -75.496 -41.103 1.00 0.00 O HETATM 134 C8 A2G A 10 -56.532 -77.101 -39.490 1.00 0.00 C HETATM 0 HO4 A2G A 10 -55.479 -71.645 -42.505 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -54.437 -74.158 -43.187 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.847 -75.221 -39.139 1.00 0.00 H new HETATM 0 H8B A2G A 10 -55.613 -77.654 -39.684 1.00 0.00 H new HETATM 0 H8A A2G A 10 -56.633 -76.929 -38.418 1.00 0.00 H new HETATM 0 H8 A2G A 10 -57.385 -77.679 -39.847 1.00 0.00 H new HETATM 0 H6 A2G A 10 -53.219 -69.183 -40.542 1.00 0.00 H new HETATM 0 H5 A2G A 10 -53.106 -71.449 -39.985 1.00 0.00 H new HETATM 0 H4 A2G A 10 -52.701 -72.230 -42.296 1.00 0.00 H new HETATM 0 H3 A2G A 10 -53.167 -73.955 -40.656 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.125 -73.522 -41.254 1.00 0.00 H new HETATM 0 H15 A2G A 10 -52.566 -69.000 -42.771 1.00 0.00 H new HETATM 0 H14 A2G A 10 -54.563 -69.404 -41.645 1.00 0.00 H new