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= -0.183 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 94:sc= 0.0743 USER MOD Single : A 10 A2G O4 : rot 91:sc= 0.106 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0661 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -52.075 -70.384 -43.549 1.00 0.00 C HETATM 2 O ACE A 1 -53.256 -70.127 -43.313 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.182 -69.377 -44.266 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.342 -69.114 -43.624 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.808 -69.816 -45.191 1.00 0.00 H new HETATM 0 H3 ACE A 1 -51.757 -68.480 -44.497 1.00 0.00 H new ATOM 7 N PRO A 2 -51.530 -71.519 -43.203 1.00 0.00 N ATOM 8 CA PRO A 2 -52.275 -72.595 -42.499 1.00 0.00 C ATOM 9 C PRO A 2 -53.134 -72.048 -41.362 1.00 0.00 C ATOM 10 O PRO A 2 -53.052 -70.867 -41.023 1.00 0.00 O ATOM 11 CB PRO A 2 -51.182 -73.528 -41.956 1.00 0.00 C ATOM 12 CG PRO A 2 -49.862 -72.945 -42.368 1.00 0.00 C ATOM 13 CD PRO A 2 -50.138 -71.898 -43.444 1.00 0.00 C ATOM 0 HA PRO A 2 -52.970 -73.103 -43.167 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -51.247 -73.607 -40.871 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -51.301 -74.535 -42.356 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.359 -72.493 -41.513 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -49.202 -73.723 -42.751 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.468 -71.043 -43.353 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -50.001 -72.306 -44.445 1.00 0.00 H new ATOM 21 N THR A 3 -53.955 -72.913 -40.777 1.00 0.00 N ATOM 22 CA THR A 3 -54.824 -72.504 -39.679 1.00 0.00 C ATOM 23 C THR A 3 -54.178 -72.829 -38.336 1.00 0.00 C ATOM 24 O THR A 3 -53.078 -73.378 -38.282 1.00 0.00 O ATOM 25 CB THR A 3 -56.173 -73.219 -39.786 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.945 -74.612 -39.785 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.864 -72.832 -41.094 1.00 0.00 C ATOM 0 H THR A 3 -54.037 -73.895 -41.042 1.00 0.00 H new ATOM 0 HA THR A 3 -54.979 -71.427 -39.744 1.00 0.00 H new ATOM 0 HB THR A 3 -56.806 -72.934 -38.946 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.824 -73.344 -41.164 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.026 -71.754 -41.115 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.236 -73.121 -41.937 1.00 0.00 H new ATOM 34 N THR A 4 -54.869 -72.486 -37.254 1.00 0.00 N ATOM 35 CA THR A 4 -54.353 -72.746 -35.915 1.00 0.00 C ATOM 36 C THR A 4 -55.498 -73.005 -34.941 1.00 0.00 C ATOM 37 O THR A 4 -56.044 -72.074 -34.348 1.00 0.00 O ATOM 38 CB THR A 4 -53.530 -71.550 -35.432 1.00 0.00 C ATOM 39 OG1 THR A 4 -52.672 -71.114 -36.478 1.00 0.00 O ATOM 40 CG2 THR A 4 -52.692 -71.960 -34.220 1.00 0.00 C ATOM 0 H THR A 4 -55.781 -72.031 -37.277 1.00 0.00 H new ATOM 0 HA THR A 4 -53.718 -73.631 -35.955 1.00 0.00 H new ATOM 0 HB THR A 4 -54.200 -70.738 -35.149 1.00 0.00 H new ATOM 0 HG1 THR A 4 -52.145 -70.347 -36.171 1.00 0.00 H new ATOM 0 HG21 THR A 4 -52.106 -71.107 -33.877 1.00 0.00 H new ATOM 0 HG22 THR A 4 -53.351 -72.294 -33.418 1.00 0.00 H new ATOM 0 HG23 THR A 4 -52.021 -72.772 -34.500 1.00 0.00 H new ATOM 48 N THR A 5 -55.854 -74.275 -34.780 1.00 0.00 N ATOM 49 CA THR A 5 -56.936 -74.644 -33.874 1.00 0.00 C ATOM 50 C THR A 5 -56.443 -74.663 -32.430 1.00 0.00 C ATOM 51 O THR A 5 -55.253 -74.842 -32.171 1.00 0.00 O ATOM 52 CB THR A 5 -57.480 -76.026 -34.248 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.450 -76.789 -34.859 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.650 -75.870 -35.220 1.00 0.00 C ATOM 0 H THR A 5 -55.414 -75.060 -35.260 1.00 0.00 H new ATOM 0 HA THR A 5 -57.730 -73.903 -33.965 1.00 0.00 H new ATOM 0 HB THR A 5 -57.825 -76.537 -33.349 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.796 -77.674 -35.097 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.036 -76.854 -35.485 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.440 -75.285 -34.748 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.309 -75.359 -36.121 1.00 0.00 H new ATOM 62 N PRO A 6 -57.337 -74.481 -31.497 1.00 0.00 N ATOM 63 CA PRO A 6 -57.003 -74.469 -30.047 1.00 0.00 C ATOM 64 C PRO A 6 -56.059 -75.606 -29.668 1.00 0.00 C ATOM 65 O PRO A 6 -55.850 -76.538 -30.445 1.00 0.00 O ATOM 66 CB PRO A 6 -58.360 -74.628 -29.340 1.00 0.00 C ATOM 67 CG PRO A 6 -59.404 -74.727 -30.413 1.00 0.00 C ATOM 68 CD PRO A 6 -58.766 -74.268 -31.722 1.00 0.00 C ATOM 0 HA PRO A 6 -56.482 -73.555 -29.763 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.366 -75.519 -28.713 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -58.557 -73.777 -28.687 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -59.766 -75.751 -30.502 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.265 -74.105 -30.168 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.130 -74.847 -32.571 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.988 -73.222 -31.932 1.00 0.00 H new ATOM 76 N LEU A 7 -55.491 -75.523 -28.469 1.00 0.00 N ATOM 77 CA LEU A 7 -54.570 -76.551 -27.997 1.00 0.00 C ATOM 78 C LEU A 7 -55.335 -77.797 -27.567 1.00 0.00 C ATOM 79 O LEU A 7 -55.007 -78.911 -27.977 1.00 0.00 O ATOM 80 CB LEU A 7 -53.752 -76.018 -26.819 1.00 0.00 C ATOM 81 CG LEU A 7 -52.814 -74.913 -27.307 1.00 0.00 C ATOM 82 CD1 LEU A 7 -52.630 -73.874 -26.200 1.00 0.00 C ATOM 83 CD2 LEU A 7 -51.456 -75.521 -27.664 1.00 0.00 C ATOM 0 H LEU A 7 -55.651 -74.760 -27.811 1.00 0.00 H new ATOM 0 HA LEU A 7 -53.899 -76.815 -28.814 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -54.417 -75.631 -26.047 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.176 -76.826 -26.368 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.243 -74.434 -28.187 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.961 -73.086 -26.548 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -53.597 -73.442 -25.942 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -52.200 -74.352 -25.320 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -50.786 -74.735 -28.012 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -51.028 -75.999 -26.783 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -51.585 -76.263 -28.452 1.00 0.00 H new ATOM 95 N LYS A 8 -56.355 -77.603 -26.737 1.00 0.00 N ATOM 96 CA LYS A 8 -57.159 -78.721 -26.256 1.00 0.00 C ATOM 97 C LYS A 8 -58.235 -79.084 -27.275 1.00 0.00 C ATOM 98 O LYS A 8 -58.298 -78.489 -28.352 1.00 0.00 O ATOM 99 CB LYS A 8 -57.818 -78.355 -24.925 1.00 0.00 C ATOM 100 CG LYS A 8 -56.740 -77.977 -23.908 1.00 0.00 C ATOM 101 CD LYS A 8 -56.764 -76.466 -23.674 1.00 0.00 C ATOM 102 CE LYS A 8 -55.641 -76.079 -22.710 1.00 0.00 C ATOM 103 NZ LYS A 8 -56.205 -75.275 -21.589 1.00 0.00 N ATOM 0 H LYS A 8 -56.643 -76.690 -26.386 1.00 0.00 H new ATOM 0 HA LYS A 8 -56.504 -79.581 -26.113 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -58.508 -77.523 -25.065 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -58.404 -79.196 -24.554 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -56.911 -78.503 -22.969 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -55.759 -78.284 -24.271 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -56.642 -75.939 -24.620 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -57.728 -76.166 -23.264 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -55.156 -76.974 -22.322 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -54.878 -75.505 -23.235 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -55.442 -75.011 -20.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -56.649 -74.414 -21.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -56.918 -75.838 -21.083 1.00 0.00 H new HETATM 117 N NH2 A 9 -59.090 -80.030 -26.998 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.786 -75.050 -38.420 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.385 -75.137 -38.553 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.992 -76.615 -38.495 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.542 -76.751 -38.578 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.658 -77.358 -39.655 1.00 0.00 C HETATM 126 O3 A2G A 10 -56.452 -78.754 -39.504 1.00 0.00 O HETATM 127 C4 A2G A 10 -58.159 -77.062 -39.656 1.00 0.00 C HETATM 128 O4 A2G A 10 -58.762 -77.672 -38.524 1.00 0.00 O HETATM 129 C5 A2G A 10 -58.380 -75.549 -39.597 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.880 -75.247 -39.557 1.00 0.00 C HETATM 131 O6 A2G A 10 -60.547 -76.036 -40.531 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.854 -77.364 -37.620 1.00 0.00 C HETATM 133 O7 A2G A 10 -54.384 -77.846 -36.619 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.339 -77.387 -37.789 1.00 0.00 C HETATM 0 HO4 A2G A 10 -58.761 -77.042 -37.774 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -57.218 -79.149 -39.038 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.048 -76.369 -39.385 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.084 -77.899 -38.717 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.961 -76.365 -37.823 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.887 -77.913 -36.948 1.00 0.00 H new HETATM 0 H6 A2G A 10 -60.054 -74.188 -39.749 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.937 -75.081 -40.476 1.00 0.00 H new HETATM 0 H4 A2G A 10 -58.608 -77.460 -40.566 1.00 0.00 H new HETATM 0 H3 A2G A 10 -56.221 -77.026 -40.597 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.326 -77.044 -37.550 1.00 0.00 H new HETATM 0 H15 A2G A 10 -61.508 -75.845 -40.505 1.00 0.00 H new HETATM 0 H14 A2G A 10 -60.279 -75.460 -38.565 1.00 0.00 H new