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 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.483 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 100:sc= 0.0657 USER MOD Single : A 10 A2G O4 : rot 95:sc= 0.0471 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -107.031 -55.846 64.394 1.00 0.00 C HETATM 2 O ACE A 1 -107.465 -56.807 65.029 1.00 0.00 O HETATM 3 CH3 ACE A 1 -106.572 -56.004 62.948 1.00 0.00 C HETATM 0 H1 ACE A 1 -107.167 -55.356 62.304 1.00 0.00 H new HETATM 0 H2 ACE A 1 -105.521 -55.728 62.868 1.00 0.00 H new HETATM 0 H3 ACE A 1 -106.700 -57.041 62.637 1.00 0.00 H new ATOM 7 N PRO A 2 -106.938 -54.654 64.918 1.00 0.00 N ATOM 8 CA PRO A 2 -107.345 -54.348 66.316 1.00 0.00 C ATOM 9 C PRO A 2 -108.686 -54.986 66.672 1.00 0.00 C ATOM 10 O PRO A 2 -109.346 -55.583 65.822 1.00 0.00 O ATOM 11 CB PRO A 2 -107.441 -52.815 66.361 1.00 0.00 C ATOM 12 CG PRO A 2 -107.090 -52.312 64.991 1.00 0.00 C ATOM 13 CD PRO A 2 -106.434 -53.464 64.234 1.00 0.00 C ATOM 0 HA PRO A 2 -106.633 -54.747 67.039 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.446 -52.500 66.642 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -106.759 -52.408 67.108 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.983 -51.969 64.468 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.412 -51.461 65.057 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.710 -53.460 63.180 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.346 -53.406 64.279 1.00 0.00 H new ATOM 21 N THR A 3 -109.081 -54.854 67.934 1.00 0.00 N ATOM 22 CA THR A 3 -110.343 -55.422 68.393 1.00 0.00 C ATOM 23 C THR A 3 -110.888 -54.630 69.578 1.00 0.00 C ATOM 24 O THR A 3 -111.444 -55.203 70.515 1.00 0.00 O ATOM 25 CB THR A 3 -110.142 -56.882 68.801 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.097 -56.965 69.760 1.00 0.00 O ATOM 27 CG2 THR A 3 -109.775 -57.712 67.569 1.00 0.00 C ATOM 0 H THR A 3 -108.550 -54.362 68.653 1.00 0.00 H new ATOM 0 HA THR A 3 -111.061 -55.370 67.575 1.00 0.00 H new ATOM 0 HB THR A 3 -111.064 -57.269 69.235 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.968 -57.900 70.024 1.00 0.00 H new ATOM 0 HG21 THR A 3 -109.632 -58.752 67.861 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.578 -57.648 66.835 1.00 0.00 H new ATOM 0 HG23 THR A 3 -108.853 -57.327 67.133 1.00 0.00 H new ATOM 35 N THR A 4 -110.723 -53.312 69.528 1.00 0.00 N ATOM 36 CA THR A 4 -111.194 -52.453 70.609 1.00 0.00 C ATOM 37 C THR A 4 -112.578 -51.899 70.288 1.00 0.00 C ATOM 38 O THR A 4 -113.185 -52.262 69.280 1.00 0.00 O ATOM 39 CB THR A 4 -110.215 -51.296 70.820 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.626 -50.973 69.580 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.115 -51.719 71.795 1.00 0.00 C ATOM 0 H THR A 4 -110.271 -52.819 68.758 1.00 0.00 H new ATOM 0 HA THR A 4 -111.256 -53.047 71.521 1.00 0.00 H new ATOM 0 HB THR A 4 -110.747 -50.436 71.226 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.421 -50.892 71.942 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.562 -51.992 72.751 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.578 -52.576 71.388 1.00 0.00 H new ATOM 48 N THR A 5 -113.073 -51.018 71.153 1.00 0.00 N ATOM 49 CA THR A 5 -114.387 -50.420 70.951 1.00 0.00 C ATOM 50 C THR A 5 -114.468 -49.060 71.638 1.00 0.00 C ATOM 51 O THR A 5 -113.698 -48.767 72.553 1.00 0.00 O ATOM 52 CB THR A 5 -115.473 -51.343 71.509 1.00 0.00 C ATOM 53 OG1 THR A 5 -116.409 -50.574 72.251 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.834 -52.391 72.423 1.00 0.00 C ATOM 0 H THR A 5 -112.588 -50.705 71.994 1.00 0.00 H new ATOM 0 HA THR A 5 -114.543 -50.283 69.881 1.00 0.00 H new ATOM 0 HB THR A 5 -115.983 -51.844 70.686 1.00 0.00 H new ATOM 0 HG1 THR A 5 -117.106 -51.163 72.608 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.608 -53.048 72.820 1.00 0.00 H new ATOM 0 HG22 THR A 5 -114.115 -52.980 71.854 1.00 0.00 H new ATOM 0 HG23 THR A 5 -114.324 -51.892 73.247 1.00 0.00 H new ATOM 62 N PRO A 6 -115.384 -48.235 71.211 1.00 0.00 N ATOM 63 CA PRO A 6 -115.580 -46.875 71.782 1.00 0.00 C ATOM 64 C PRO A 6 -115.539 -46.885 73.308 1.00 0.00 C ATOM 65 O PRO A 6 -116.465 -47.364 73.961 1.00 0.00 O ATOM 66 CB PRO A 6 -116.965 -46.441 71.277 1.00 0.00 C ATOM 67 CG PRO A 6 -117.501 -47.569 70.445 1.00 0.00 C ATOM 68 CD PRO A 6 -116.337 -48.507 70.137 1.00 0.00 C ATOM 0 HA PRO A 6 -114.787 -46.193 71.475 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -117.631 -46.228 72.113 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -116.892 -45.527 70.687 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.289 -48.099 70.980 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -117.942 -47.189 69.523 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -116.652 -49.550 70.135 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -115.906 -48.303 69.157 1.00 0.00 H new ATOM 76 N LEU A 7 -114.458 -46.351 73.870 1.00 0.00 N ATOM 77 CA LEU A 7 -114.307 -46.304 75.320 1.00 0.00 C ATOM 78 C LEU A 7 -115.187 -45.209 75.914 1.00 0.00 C ATOM 79 O LEU A 7 -115.815 -44.440 75.186 1.00 0.00 O ATOM 80 CB LEU A 7 -112.844 -46.039 75.684 1.00 0.00 C ATOM 81 CG LEU A 7 -112.092 -47.368 75.768 1.00 0.00 C ATOM 82 CD1 LEU A 7 -110.611 -47.135 75.463 1.00 0.00 C ATOM 83 CD2 LEU A 7 -112.236 -47.946 77.178 1.00 0.00 C ATOM 0 H LEU A 7 -113.680 -45.948 73.348 1.00 0.00 H new ATOM 0 HA LEU A 7 -114.615 -47.265 75.731 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -112.383 -45.394 74.936 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -112.784 -45.514 76.637 1.00 0.00 H new ATOM 0 HG LEU A 7 -112.508 -48.068 75.043 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -110.074 -48.082 75.523 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -110.507 -46.721 74.460 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -110.196 -46.436 76.189 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -111.700 -48.893 77.239 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -111.819 -47.246 77.902 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -113.291 -48.111 77.398 1.00 0.00 H new ATOM 95 N LYS A 8 -115.229 -45.147 77.241 1.00 0.00 N ATOM 96 CA LYS A 8 -116.037 -44.141 77.923 1.00 0.00 C ATOM 97 C LYS A 8 -115.278 -42.822 78.023 1.00 0.00 C ATOM 98 O LYS A 8 -114.110 -42.747 77.643 1.00 0.00 O ATOM 99 CB LYS A 8 -116.401 -44.630 79.326 1.00 0.00 C ATOM 100 CG LYS A 8 -115.283 -45.525 79.864 1.00 0.00 C ATOM 101 CD LYS A 8 -115.487 -45.753 81.363 1.00 0.00 C ATOM 102 CE LYS A 8 -114.532 -44.853 82.150 1.00 0.00 C ATOM 103 NZ LYS A 8 -114.905 -44.877 83.593 1.00 0.00 N ATOM 0 H LYS A 8 -114.718 -45.775 77.861 1.00 0.00 H new ATOM 0 HA LYS A 8 -116.948 -43.980 77.346 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -116.551 -43.779 79.991 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -117.340 -45.182 79.297 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -115.282 -46.479 79.337 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -114.313 -45.061 79.685 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -116.519 -45.535 81.638 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -115.305 -46.799 81.611 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -113.505 -45.195 82.023 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -114.578 -43.833 81.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -114.257 -44.266 84.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -115.879 -44.531 83.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -114.839 -45.851 83.952 1.00 0.00 H new HETATM 117 N NH2 A 9 -115.877 -41.771 78.513 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.874 -48.654 69.684 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.286 -49.845 69.050 1.00 0.00 C HETATM 123 C2 A2G A 10 -109.939 -49.741 67.564 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.395 -50.932 66.858 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.425 -49.586 67.412 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.111 -49.305 66.057 1.00 0.00 O HETATM 127 C4 A2G A 10 -107.938 -48.437 68.298 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.418 -47.206 67.780 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.464 -48.632 69.721 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.015 -47.465 70.602 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.599 -47.478 70.718 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.216 -50.841 65.816 1.00 0.00 C HETATM 133 O7 A2G A 10 -111.637 -49.767 65.387 1.00 0.00 O HETATM 134 C8 A2G A 10 -111.567 -52.152 65.119 1.00 0.00 C HETATM 0 HO4 A2G A 10 -109.251 -46.962 68.235 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -107.954 -48.344 65.950 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.079 -51.851 67.169 1.00 0.00 H new HETATM 0 H8B A2G A 10 -110.657 -52.620 64.744 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.054 -52.822 65.828 1.00 0.00 H new HETATM 0 H8 A2G A 10 -112.241 -51.952 64.286 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.472 -47.543 71.588 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.077 -49.566 70.128 1.00 0.00 H new HETATM 0 H4 A2G A 10 -106.848 -48.425 68.313 1.00 0.00 H new HETATM 0 H3 A2G A 10 -107.933 -50.511 67.714 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.438 -48.872 67.134 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.310 -46.730 71.281 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.347 -46.521 70.170 1.00 0.00 H new