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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.266 USER MOD Single : A 8 LYS NZ :NH3+ -171:sc= -1.06 (180deg=-1.38) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0732 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.111 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0779 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.362 -53.873 65.278 1.00 0.00 C HETATM 2 O ACE A 1 -106.402 -54.115 66.484 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.280 -54.483 64.392 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.745 -55.089 63.614 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.696 -53.687 63.931 1.00 0.00 H new HETATM 0 H3 ACE A 1 -104.625 -55.110 64.997 1.00 0.00 H new ATOM 7 N PRO A 2 -107.231 -53.092 64.698 1.00 0.00 N ATOM 8 CA PRO A 2 -108.342 -52.428 65.433 1.00 0.00 C ATOM 9 C PRO A 2 -109.466 -53.404 65.773 1.00 0.00 C ATOM 10 O PRO A 2 -110.247 -53.794 64.904 1.00 0.00 O ATOM 11 CB PRO A 2 -108.839 -51.336 64.473 1.00 0.00 C ATOM 12 CG PRO A 2 -107.993 -51.420 63.237 1.00 0.00 C ATOM 13 CD PRO A 2 -107.253 -52.755 63.276 1.00 0.00 C ATOM 0 HA PRO A 2 -108.007 -52.028 66.390 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.891 -51.485 64.231 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.754 -50.351 64.932 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.613 -51.351 62.343 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.286 -50.591 63.199 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.768 -53.517 62.691 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.246 -52.668 62.869 1.00 0.00 H new ATOM 21 N THR A 3 -109.542 -53.794 67.040 1.00 0.00 N ATOM 22 CA THR A 3 -110.574 -54.725 67.483 1.00 0.00 C ATOM 23 C THR A 3 -110.889 -54.512 68.960 1.00 0.00 C ATOM 24 O THR A 3 -111.175 -55.463 69.687 1.00 0.00 O ATOM 25 CB THR A 3 -110.109 -56.165 67.260 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.854 -56.360 67.897 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.970 -56.433 65.761 1.00 0.00 C ATOM 0 H THR A 3 -108.906 -53.483 67.775 1.00 0.00 H new ATOM 0 HA THR A 3 -111.477 -54.541 66.901 1.00 0.00 H new ATOM 0 HB THR A 3 -110.842 -56.853 67.682 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.556 -57.283 67.756 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.639 -57.459 65.604 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.934 -56.284 65.274 1.00 0.00 H new ATOM 0 HG23 THR A 3 -109.238 -55.746 65.335 1.00 0.00 H new ATOM 35 N THR A 4 -110.834 -53.259 69.398 1.00 0.00 N ATOM 36 CA THR A 4 -111.107 -52.934 70.793 1.00 0.00 C ATOM 37 C THR A 4 -112.563 -52.516 70.972 1.00 0.00 C ATOM 38 O THR A 4 -113.175 -51.961 70.060 1.00 0.00 O ATOM 39 CB THR A 4 -110.189 -51.800 71.255 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.904 -50.972 70.148 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.878 -52.378 71.789 1.00 0.00 C ATOM 0 H THR A 4 -110.604 -52.457 68.812 1.00 0.00 H new ATOM 0 HA THR A 4 -110.919 -53.822 71.396 1.00 0.00 H new ATOM 0 HB THR A 4 -110.681 -51.230 72.044 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.229 -51.566 72.116 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.087 -53.037 72.632 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.382 -52.944 71.000 1.00 0.00 H new ATOM 48 N THR A 5 -113.111 -52.789 72.151 1.00 0.00 N ATOM 49 CA THR A 5 -114.497 -52.438 72.437 1.00 0.00 C ATOM 50 C THR A 5 -114.592 -50.998 72.934 1.00 0.00 C ATOM 51 O THR A 5 -113.610 -50.424 73.402 1.00 0.00 O ATOM 52 CB THR A 5 -115.068 -53.384 73.497 1.00 0.00 C ATOM 53 OG1 THR A 5 -115.707 -52.624 74.513 1.00 0.00 O ATOM 54 CG2 THR A 5 -113.935 -54.209 74.110 1.00 0.00 C ATOM 0 H THR A 5 -112.621 -53.249 72.919 1.00 0.00 H new ATOM 0 HA THR A 5 -115.074 -52.533 71.517 1.00 0.00 H new ATOM 0 HB THR A 5 -115.793 -54.054 73.034 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.074 -53.228 75.191 1.00 0.00 H new ATOM 0 HG21 THR A 5 -114.342 -54.882 74.864 1.00 0.00 H new ATOM 0 HG22 THR A 5 -113.446 -54.792 73.330 1.00 0.00 H new ATOM 0 HG23 THR A 5 -113.208 -53.542 74.573 1.00 0.00 H new ATOM 62 N PRO A 6 -115.756 -50.415 72.837 1.00 0.00 N ATOM 63 CA PRO A 6 -116.000 -49.015 73.277 1.00 0.00 C ATOM 64 C PRO A 6 -115.368 -48.723 74.635 1.00 0.00 C ATOM 65 O PRO A 6 -115.533 -49.488 75.585 1.00 0.00 O ATOM 66 CB PRO A 6 -117.531 -48.896 73.351 1.00 0.00 C ATOM 67 CG PRO A 6 -118.093 -50.230 72.957 1.00 0.00 C ATOM 68 CD PRO A 6 -116.969 -51.028 72.300 1.00 0.00 C ATOM 0 HA PRO A 6 -115.553 -48.296 72.590 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -117.849 -48.626 74.358 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -117.890 -48.113 72.683 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.477 -50.757 73.831 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -118.928 -50.105 72.267 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -117.029 -52.087 72.551 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -117.008 -50.956 71.213 1.00 0.00 H new ATOM 76 N LEU A 7 -114.643 -47.612 74.718 1.00 0.00 N ATOM 77 CA LEU A 7 -113.989 -47.230 75.964 1.00 0.00 C ATOM 78 C LEU A 7 -113.584 -45.760 75.928 1.00 0.00 C ATOM 79 O LEU A 7 -112.537 -45.408 75.383 1.00 0.00 O ATOM 80 CB LEU A 7 -112.750 -48.098 76.191 1.00 0.00 C ATOM 81 CG LEU A 7 -113.014 -49.076 77.337 1.00 0.00 C ATOM 82 CD1 LEU A 7 -111.919 -50.144 77.360 1.00 0.00 C ATOM 83 CD2 LEU A 7 -113.011 -48.316 78.665 1.00 0.00 C ATOM 0 H LEU A 7 -114.494 -46.965 73.944 1.00 0.00 H new ATOM 0 HA LEU A 7 -114.693 -47.381 76.783 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -112.505 -48.646 75.281 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -111.891 -47.470 76.426 1.00 0.00 H new ATOM 0 HG LEU A 7 -113.983 -49.553 77.191 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -112.107 -50.841 78.177 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -111.919 -50.685 76.414 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -110.949 -49.668 77.506 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -113.199 -49.012 79.483 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -112.041 -47.840 78.809 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -113.791 -47.554 78.650 1.00 0.00 H new ATOM 95 N LYS A 8 -114.417 -44.907 76.512 1.00 0.00 N ATOM 96 CA LYS A 8 -114.135 -43.476 76.540 1.00 0.00 C ATOM 97 C LYS A 8 -114.867 -42.808 77.700 1.00 0.00 C ATOM 98 O LYS A 8 -115.334 -43.488 78.614 1.00 0.00 O ATOM 99 CB LYS A 8 -114.570 -42.832 75.222 1.00 0.00 C ATOM 100 CG LYS A 8 -113.629 -41.673 74.886 1.00 0.00 C ATOM 101 CD LYS A 8 -112.372 -42.217 74.203 1.00 0.00 C ATOM 102 CE LYS A 8 -112.532 -42.121 72.685 1.00 0.00 C ATOM 103 NZ LYS A 8 -113.734 -42.893 72.263 1.00 0.00 N ATOM 0 H LYS A 8 -115.287 -45.178 76.970 1.00 0.00 H new ATOM 0 HA LYS A 8 -113.062 -43.339 76.675 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -114.554 -43.571 74.421 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -115.595 -42.471 75.302 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -114.132 -40.961 74.232 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -113.358 -41.135 75.795 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -111.498 -41.651 74.523 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -112.206 -43.253 74.497 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -112.632 -41.078 72.384 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -111.643 -42.512 72.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -113.759 -42.957 71.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -113.692 -43.850 72.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -114.592 -42.412 72.601 1.00 0.00 H new HETATM 117 N NH2 A 9 -114.994 -41.510 77.718 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -110.271 -48.896 71.149 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.739 -49.837 70.211 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.749 -49.175 68.832 1.00 0.00 C HETATM 124 N2 A2G A 10 -111.277 -50.098 67.835 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.323 -48.760 68.464 1.00 0.00 C HETATM 126 O3 A2G A 10 -109.347 -47.982 67.277 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.722 -47.934 69.603 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.387 -46.682 69.681 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.895 -48.686 70.924 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.331 -47.848 72.074 1.00 0.00 C HETATM 131 O6 A2G A 10 -107.075 -47.305 71.692 1.00 0.00 O HETATM 132 C7 A2G A 10 -112.418 -49.848 67.203 1.00 0.00 C HETATM 133 O7 A2G A 10 -113.094 -48.840 67.413 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.829 -50.854 66.132 1.00 0.00 C HETATM 0 HO4 A2G A 10 -110.107 -46.735 70.344 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -109.410 -47.032 67.510 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.761 -50.951 67.619 1.00 0.00 H new HETATM 0 H8B A2G A 10 -112.061 -50.897 65.360 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.945 -51.839 66.584 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.775 -50.545 65.686 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.217 -48.465 72.966 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.366 -49.638 70.873 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.661 -47.771 69.414 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.716 -49.651 68.302 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.389 -48.293 68.858 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.714 -46.767 72.427 1.00 0.00 H new HETATM 0 H14 A2G A 10 -109.024 -47.046 72.328 1.00 0.00 H new