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 USER MOD Single : A 5 THR OG1 : rot 134:sc= -0.315! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0758 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.0988 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.226 -73.304 -40.524 1.00 0.00 C HETATM 2 O ACE A 1 -51.158 -72.548 -39.555 1.00 0.00 O HETATM 3 CH3 ACE A 1 -50.671 -74.722 -40.451 1.00 0.00 C HETATM 0 H1 ACE A 1 -51.473 -75.437 -40.634 1.00 0.00 H new HETATM 0 H2 ACE A 1 -49.894 -74.848 -41.205 1.00 0.00 H new HETATM 0 H3 ACE A 1 -50.249 -74.897 -39.462 1.00 0.00 H new ATOM 7 N PRO A 2 -51.769 -72.937 -41.653 1.00 0.00 N ATOM 8 CA PRO A 2 -52.351 -71.586 -41.871 1.00 0.00 C ATOM 9 C PRO A 2 -53.707 -71.431 -41.186 1.00 0.00 C ATOM 10 O PRO A 2 -54.560 -70.669 -41.642 1.00 0.00 O ATOM 11 CB PRO A 2 -52.495 -71.472 -43.397 1.00 0.00 C ATOM 12 CG PRO A 2 -51.988 -72.757 -43.983 1.00 0.00 C ATOM 13 CD PRO A 2 -51.886 -73.772 -42.847 1.00 0.00 C ATOM 0 HA PRO A 2 -51.721 -70.804 -41.447 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -53.536 -71.306 -43.675 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -51.925 -70.624 -43.776 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -52.663 -73.117 -44.759 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -51.015 -72.607 -44.451 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -52.765 -74.415 -42.803 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -51.021 -74.424 -42.967 1.00 0.00 H new ATOM 21 N THR A 3 -53.896 -72.158 -40.089 1.00 0.00 N ATOM 22 CA THR A 3 -55.152 -72.093 -39.350 1.00 0.00 C ATOM 23 C THR A 3 -54.896 -72.196 -37.850 1.00 0.00 C ATOM 24 O THR A 3 -53.936 -72.833 -37.417 1.00 0.00 O ATOM 25 CB THR A 3 -56.077 -73.228 -39.792 1.00 0.00 C ATOM 26 OG1 THR A 3 -55.389 -74.452 -39.651 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.461 -73.044 -41.261 1.00 0.00 C ATOM 0 H THR A 3 -53.202 -72.793 -39.695 1.00 0.00 H new ATOM 0 HA THR A 3 -55.628 -71.135 -39.561 1.00 0.00 H new ATOM 0 HB THR A 3 -56.979 -73.223 -39.179 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.120 -73.856 -41.569 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.976 -72.091 -41.386 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.561 -73.053 -41.876 1.00 0.00 H new ATOM 34 N THR A 4 -55.762 -71.567 -37.062 1.00 0.00 N ATOM 35 CA THR A 4 -55.620 -71.595 -35.611 1.00 0.00 C ATOM 36 C THR A 4 -56.400 -72.765 -35.019 1.00 0.00 C ATOM 37 O THR A 4 -57.501 -73.081 -35.471 1.00 0.00 O ATOM 38 CB THR A 4 -56.130 -70.283 -35.011 1.00 0.00 C ATOM 39 OG1 THR A 4 -55.622 -69.191 -35.763 1.00 0.00 O ATOM 40 CG2 THR A 4 -55.661 -70.168 -33.560 1.00 0.00 C ATOM 0 H THR A 4 -56.564 -71.035 -37.401 1.00 0.00 H new ATOM 0 HA THR A 4 -54.564 -71.718 -35.370 1.00 0.00 H new ATOM 0 HB THR A 4 -57.220 -70.269 -35.041 1.00 0.00 H new ATOM 0 HG1 THR A 4 -55.949 -68.350 -35.381 1.00 0.00 H new ATOM 0 HG21 THR A 4 -56.025 -69.233 -33.133 1.00 0.00 H new ATOM 0 HG22 THR A 4 -56.052 -71.006 -32.984 1.00 0.00 H new ATOM 0 HG23 THR A 4 -54.572 -70.182 -33.528 1.00 0.00 H new ATOM 48 N THR A 5 -55.821 -73.403 -34.007 1.00 0.00 N ATOM 49 CA THR A 5 -56.472 -74.539 -33.362 1.00 0.00 C ATOM 50 C THR A 5 -55.886 -74.772 -31.974 1.00 0.00 C ATOM 51 O THR A 5 -55.099 -75.696 -31.767 1.00 0.00 O ATOM 52 CB THR A 5 -56.293 -75.797 -34.213 1.00 0.00 C ATOM 53 OG1 THR A 5 -55.323 -75.550 -35.222 1.00 0.00 O ATOM 54 CG2 THR A 5 -57.625 -76.171 -34.863 1.00 0.00 C ATOM 0 H THR A 5 -54.911 -73.156 -33.618 1.00 0.00 H new ATOM 0 HA THR A 5 -57.535 -74.318 -33.263 1.00 0.00 H new ATOM 0 HB THR A 5 -55.958 -76.619 -33.580 1.00 0.00 H new ATOM 0 HG1 THR A 5 -54.691 -76.298 -35.258 1.00 0.00 H new ATOM 0 HG21 THR A 5 -57.495 -77.068 -35.469 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.367 -76.361 -34.088 1.00 0.00 H new ATOM 0 HG23 THR A 5 -57.964 -75.351 -35.496 1.00 0.00 H new ATOM 62 N PRO A 6 -56.257 -73.953 -31.027 1.00 0.00 N ATOM 63 CA PRO A 6 -55.772 -74.060 -29.626 1.00 0.00 C ATOM 64 C PRO A 6 -56.442 -75.208 -28.875 1.00 0.00 C ATOM 65 O PRO A 6 -56.603 -75.154 -27.655 1.00 0.00 O ATOM 66 CB PRO A 6 -56.132 -72.708 -28.990 1.00 0.00 C ATOM 67 CG PRO A 6 -56.803 -71.888 -30.053 1.00 0.00 C ATOM 68 CD PRO A 6 -57.181 -72.833 -31.192 1.00 0.00 C ATOM 0 HA PRO A 6 -54.704 -74.273 -29.587 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -56.794 -72.848 -28.135 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -55.238 -72.205 -28.622 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -57.689 -71.395 -29.654 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -56.136 -71.104 -30.411 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -58.220 -73.155 -31.118 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -57.064 -72.356 -32.165 1.00 0.00 H new ATOM 76 N LEU A 7 -56.830 -76.243 -29.611 1.00 0.00 N ATOM 77 CA LEU A 7 -57.482 -77.399 -29.004 1.00 0.00 C ATOM 78 C LEU A 7 -56.461 -78.273 -28.283 1.00 0.00 C ATOM 79 O LEU A 7 -56.030 -79.301 -28.806 1.00 0.00 O ATOM 80 CB LEU A 7 -58.193 -78.222 -30.080 1.00 0.00 C ATOM 81 CG LEU A 7 -59.568 -77.614 -30.364 1.00 0.00 C ATOM 82 CD1 LEU A 7 -59.406 -76.143 -30.751 1.00 0.00 C ATOM 83 CD2 LEU A 7 -60.232 -78.374 -31.514 1.00 0.00 C ATOM 0 H LEU A 7 -56.706 -76.307 -30.621 1.00 0.00 H new ATOM 0 HA LEU A 7 -58.213 -77.041 -28.279 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -57.596 -78.240 -30.992 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -58.302 -79.255 -29.750 1.00 0.00 H new ATOM 0 HG LEU A 7 -60.190 -77.688 -29.472 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.386 -75.710 -30.953 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -58.932 -75.601 -29.932 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -58.785 -76.068 -31.644 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.212 -77.942 -31.718 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -59.610 -78.300 -32.406 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -60.348 -79.422 -31.239 1.00 0.00 H new ATOM 95 N LYS A 8 -56.079 -77.858 -27.080 1.00 0.00 N ATOM 96 CA LYS A 8 -55.107 -78.612 -26.296 1.00 0.00 C ATOM 97 C LYS A 8 -55.793 -79.743 -25.538 1.00 0.00 C ATOM 98 O LYS A 8 -55.655 -79.849 -24.319 1.00 0.00 O ATOM 99 CB LYS A 8 -54.404 -77.683 -25.304 1.00 0.00 C ATOM 100 CG LYS A 8 -53.692 -76.565 -26.067 1.00 0.00 C ATOM 101 CD LYS A 8 -53.314 -75.444 -25.097 1.00 0.00 C ATOM 102 CE LYS A 8 -54.371 -74.340 -25.153 1.00 0.00 C ATOM 103 NZ LYS A 8 -54.137 -73.372 -24.045 1.00 0.00 N ATOM 0 H LYS A 8 -56.424 -77.011 -26.629 1.00 0.00 H new ATOM 0 HA LYS A 8 -54.371 -79.040 -26.977 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -55.130 -77.259 -24.610 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -53.685 -78.246 -24.709 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -52.798 -76.955 -26.554 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.340 -76.177 -26.853 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -53.237 -75.837 -24.083 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -52.336 -75.039 -25.357 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -54.326 -73.827 -26.114 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -55.368 -74.772 -25.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -54.855 -72.621 -24.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -54.201 -73.867 -23.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -53.191 -72.951 -24.145 1.00 0.00 H new HETATM 117 N NH2 A 9 -56.530 -80.601 -26.190 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -57.257 -75.598 -38.848 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.948 -75.157 -38.565 1.00 0.00 C HETATM 123 C2 A2G A 10 -55.077 -76.386 -38.295 1.00 0.00 C HETATM 124 N2 A2G A 10 -53.723 -75.975 -37.947 1.00 0.00 N HETATM 125 C3 A2G A 10 -55.055 -77.270 -39.544 1.00 0.00 C HETATM 126 O3 A2G A 10 -54.407 -78.497 -39.244 1.00 0.00 O HETATM 127 C4 A2G A 10 -56.490 -77.549 -39.998 1.00 0.00 C HETATM 128 O4 A2G A 10 -57.132 -78.387 -39.048 1.00 0.00 O HETATM 129 C5 A2G A 10 -57.255 -76.228 -40.109 1.00 0.00 C HETATM 130 C6 A2G A 10 -58.702 -76.503 -40.523 1.00 0.00 C HETATM 131 O6 A2G A 10 -58.715 -77.267 -41.720 1.00 0.00 O HETATM 132 C7 A2G A 10 -53.152 -76.377 -36.816 1.00 0.00 C HETATM 133 O7 A2G A 10 -53.716 -77.108 -36.003 1.00 0.00 O HETATM 134 C8 A2G A 10 -51.755 -75.832 -36.537 1.00 0.00 C HETATM 0 HO4 A2G A 10 -57.499 -77.839 -38.323 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -55.073 -79.158 -38.962 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -53.204 -75.368 -38.582 1.00 0.00 H new HETATM 0 H8B A2G A 10 -51.080 -76.133 -37.338 1.00 0.00 H new HETATM 0 H8A A2G A 10 -51.793 -74.744 -36.485 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.392 -76.229 -35.589 1.00 0.00 H new HETATM 0 H6 A2G A 10 -59.233 -75.563 -40.673 1.00 0.00 H new HETATM 0 H5 A2G A 10 -56.777 -75.591 -40.853 1.00 0.00 H new HETATM 0 H4 A2G A 10 -56.474 -78.044 -40.969 1.00 0.00 H new HETATM 0 H3 A2G A 10 -54.515 -76.759 -40.341 1.00 0.00 H new HETATM 0 H2 A2G A 10 -55.492 -76.949 -37.459 1.00 0.00 H new HETATM 0 H15 A2G A 10 -59.642 -77.445 -41.985 1.00 0.00 H new HETATM 0 H14 A2G A 10 -59.222 -77.040 -39.730 1.00 0.00 H new