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 3 THR OG1 : rot 180:sc= -0.354 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.409 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 99:sc= 0.07 USER MOD Single : A 10 A2G O4 : rot 96:sc= 0.106 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0165 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.471 -55.520 66.165 1.00 0.00 C HETATM 2 O ACE A 1 -106.764 -55.507 67.359 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.497 -56.553 65.609 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.997 -57.151 64.847 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.640 -56.044 65.167 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.157 -57.203 66.415 1.00 0.00 H new ATOM 7 N PRO A 2 -106.970 -54.662 65.319 1.00 0.00 N ATOM 8 CA PRO A 2 -107.933 -53.599 65.714 1.00 0.00 C ATOM 9 C PRO A 2 -109.333 -54.156 65.953 1.00 0.00 C ATOM 10 O PRO A 2 -110.084 -54.400 65.009 1.00 0.00 O ATOM 11 CB PRO A 2 -107.931 -52.619 64.530 1.00 0.00 C ATOM 12 CG PRO A 2 -106.968 -53.160 63.514 1.00 0.00 C ATOM 13 CD PRO A 2 -106.673 -54.610 63.888 1.00 0.00 C ATOM 0 HA PRO A 2 -107.645 -53.127 66.653 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.930 -52.527 64.104 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.630 -51.623 64.854 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.394 -53.102 62.513 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.050 -52.572 63.505 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.295 -55.304 63.324 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.635 -54.874 63.684 1.00 0.00 H new ATOM 21 N THR A 3 -109.678 -54.353 67.221 1.00 0.00 N ATOM 22 CA THR A 3 -110.991 -54.881 67.574 1.00 0.00 C ATOM 23 C THR A 3 -111.401 -54.418 68.967 1.00 0.00 C ATOM 24 O THR A 3 -111.998 -55.175 69.732 1.00 0.00 O ATOM 25 CB THR A 3 -110.967 -56.411 67.529 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.929 -56.841 66.659 1.00 0.00 O ATOM 27 CG2 THR A 3 -112.312 -56.928 67.018 1.00 0.00 C ATOM 0 H THR A 3 -109.071 -54.157 68.017 1.00 0.00 H new ATOM 0 HA THR A 3 -111.717 -54.506 66.853 1.00 0.00 H new ATOM 0 HB THR A 3 -110.787 -56.803 68.530 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.911 -57.820 66.630 1.00 0.00 H new ATOM 0 HG21 THR A 3 -112.295 -58.017 66.986 1.00 0.00 H new ATOM 0 HG22 THR A 3 -113.107 -56.597 67.687 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.495 -56.539 66.017 1.00 0.00 H new ATOM 35 N THR A 4 -111.076 -53.170 69.291 1.00 0.00 N ATOM 36 CA THR A 4 -111.410 -52.620 70.599 1.00 0.00 C ATOM 37 C THR A 4 -112.724 -51.849 70.538 1.00 0.00 C ATOM 38 O THR A 4 -113.067 -51.269 69.509 1.00 0.00 O ATOM 39 CB THR A 4 -110.296 -51.688 71.082 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.700 -51.070 69.957 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.238 -52.506 71.822 1.00 0.00 C ATOM 0 H THR A 4 -110.586 -52.525 68.671 1.00 0.00 H new ATOM 0 HA THR A 4 -111.517 -53.449 71.298 1.00 0.00 H new ATOM 0 HB THR A 4 -110.708 -50.932 71.751 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.443 -51.845 72.167 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.695 -53.002 72.678 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.821 -53.255 71.149 1.00 0.00 H new ATOM 48 N THR A 5 -113.454 -51.846 71.649 1.00 0.00 N ATOM 49 CA THR A 5 -114.729 -51.142 71.712 1.00 0.00 C ATOM 50 C THR A 5 -114.514 -49.675 72.071 1.00 0.00 C ATOM 51 O THR A 5 -113.476 -49.304 72.620 1.00 0.00 O ATOM 52 CB THR A 5 -115.637 -51.796 72.755 1.00 0.00 C ATOM 53 OG1 THR A 5 -116.212 -50.790 73.578 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.818 -52.756 73.618 1.00 0.00 C ATOM 0 H THR A 5 -113.187 -52.320 72.512 1.00 0.00 H new ATOM 0 HA THR A 5 -115.202 -51.199 70.732 1.00 0.00 H new ATOM 0 HB THR A 5 -116.429 -52.350 72.251 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.795 -51.208 74.246 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.466 -53.221 74.361 1.00 0.00 H new ATOM 0 HG22 THR A 5 -114.378 -53.528 72.986 1.00 0.00 H new ATOM 0 HG23 THR A 5 -114.025 -52.205 74.123 1.00 0.00 H new ATOM 62 N PRO A 6 -115.474 -48.844 71.770 1.00 0.00 N ATOM 63 CA PRO A 6 -115.403 -47.386 72.055 1.00 0.00 C ATOM 64 C PRO A 6 -114.873 -47.102 73.458 1.00 0.00 C ATOM 65 O PRO A 6 -115.600 -47.229 74.443 1.00 0.00 O ATOM 66 CB PRO A 6 -116.853 -46.896 71.910 1.00 0.00 C ATOM 67 CG PRO A 6 -117.686 -48.091 71.553 1.00 0.00 C ATOM 68 CD PRO A 6 -116.734 -49.204 71.123 1.00 0.00 C ATOM 0 HA PRO A 6 -114.715 -46.878 71.379 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -117.203 -46.446 72.839 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -116.926 -46.130 71.138 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.286 -48.408 72.406 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -118.380 -47.848 70.748 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -117.087 -50.182 71.449 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -116.631 -49.247 70.039 1.00 0.00 H new ATOM 76 N LEU A 7 -113.604 -46.718 73.540 1.00 0.00 N ATOM 77 CA LEU A 7 -112.987 -46.419 74.827 1.00 0.00 C ATOM 78 C LEU A 7 -113.458 -45.064 75.345 1.00 0.00 C ATOM 79 O LEU A 7 -113.493 -44.084 74.601 1.00 0.00 O ATOM 80 CB LEU A 7 -111.464 -46.413 74.689 1.00 0.00 C ATOM 81 CG LEU A 7 -110.859 -47.441 75.646 1.00 0.00 C ATOM 82 CD1 LEU A 7 -109.343 -47.489 75.451 1.00 0.00 C ATOM 83 CD2 LEU A 7 -111.175 -47.041 77.089 1.00 0.00 C ATOM 0 H LEU A 7 -112.986 -46.607 72.736 1.00 0.00 H new ATOM 0 HA LEU A 7 -113.283 -47.190 75.538 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -111.181 -46.646 73.663 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -111.072 -45.420 74.910 1.00 0.00 H new ATOM 0 HG LEU A 7 -111.283 -48.424 75.439 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -108.911 -48.222 76.133 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -109.117 -47.773 74.423 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -108.918 -46.507 75.658 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -110.744 -47.773 77.772 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -110.751 -46.058 77.295 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -112.255 -47.006 77.229 1.00 0.00 H new ATOM 95 N LYS A 8 -113.817 -45.016 76.625 1.00 0.00 N ATOM 96 CA LYS A 8 -114.284 -43.776 77.234 1.00 0.00 C ATOM 97 C LYS A 8 -114.079 -43.811 78.745 1.00 0.00 C ATOM 98 O LYS A 8 -114.722 -43.058 79.477 1.00 0.00 O ATOM 99 CB LYS A 8 -115.767 -43.563 76.924 1.00 0.00 C ATOM 100 CG LYS A 8 -116.554 -44.816 77.310 1.00 0.00 C ATOM 101 CD LYS A 8 -117.734 -44.425 78.202 1.00 0.00 C ATOM 102 CE LYS A 8 -118.591 -45.659 78.486 1.00 0.00 C ATOM 103 NZ LYS A 8 -119.218 -45.531 79.832 1.00 0.00 N ATOM 0 H LYS A 8 -113.794 -45.817 77.257 1.00 0.00 H new ATOM 0 HA LYS A 8 -113.706 -42.951 76.818 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -116.144 -42.700 77.473 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -115.901 -43.349 75.864 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -116.914 -45.322 76.414 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -115.906 -45.518 77.834 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -117.371 -43.999 79.137 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -118.334 -43.657 77.713 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -119.362 -45.763 77.723 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -117.977 -46.559 78.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -119.801 -46.371 80.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -118.475 -45.452 80.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -119.817 -44.681 79.857 1.00 0.00 H new HETATM 117 N NH2 A 9 -113.219 -44.646 79.258 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.642 -48.848 70.702 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.228 -49.764 69.805 1.00 0.00 C HETATM 123 C2 A2G A 10 -109.927 -49.285 68.382 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.566 -50.162 67.407 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.413 -49.270 68.165 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.117 -48.655 66.920 1.00 0.00 O HETATM 127 C4 A2G A 10 -107.745 -48.480 69.293 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.069 -47.103 69.168 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.244 -49.002 70.640 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.608 -48.197 71.778 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.194 -48.248 71.661 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.500 -49.702 66.581 1.00 0.00 C HETATM 133 O7 A2G A 10 -111.879 -48.532 66.582 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.064 -50.704 65.579 1.00 0.00 C HETATM 0 HO4 A2G A 10 -108.834 -46.893 69.743 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -107.851 -47.724 67.070 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.292 -51.143 67.358 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.259 -51.077 64.945 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.520 -51.537 66.115 1.00 0.00 H new HETATM 0 H8 A2G A 10 -112.816 -50.215 64.960 1.00 0.00 H new HETATM 0 H6 A2G A 10 -107.919 -48.601 72.741 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.973 -50.053 70.742 1.00 0.00 H new HETATM 0 H4 A2G A 10 -106.664 -48.602 69.232 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.037 -50.293 68.163 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.323 -48.278 68.249 1.00 0.00 H new HETATM 0 H15 A2G A 10 -105.787 -47.732 72.388 1.00 0.00 H new HETATM 0 H14 A2G A 10 -107.950 -47.163 71.741 1.00 0.00 H new