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= -0.349 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 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= 0.102 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00998 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -107.323 -53.565 63.548 1.00 0.00 C HETATM 2 O ACE A 1 -106.873 -54.605 64.028 1.00 0.00 O HETATM 3 CH3 ACE A 1 -107.291 -53.319 62.043 1.00 0.00 C HETATM 0 H1 ACE A 1 -108.308 -53.187 61.674 1.00 0.00 H new HETATM 0 H2 ACE A 1 -106.709 -52.421 61.833 1.00 0.00 H new HETATM 0 H3 ACE A 1 -106.833 -54.173 61.544 1.00 0.00 H new ATOM 7 N PRO A 2 -107.846 -52.627 64.290 1.00 0.00 N ATOM 8 CA PRO A 2 -107.945 -52.728 65.771 1.00 0.00 C ATOM 9 C PRO A 2 -109.062 -53.674 66.206 1.00 0.00 C ATOM 10 O PRO A 2 -109.848 -54.143 65.382 1.00 0.00 O ATOM 11 CB PRO A 2 -108.238 -51.292 66.235 1.00 0.00 C ATOM 12 CG PRO A 2 -108.288 -50.435 65.003 1.00 0.00 C ATOM 13 CD PRO A 2 -108.399 -51.368 63.799 1.00 0.00 C ATOM 0 HA PRO A 2 -107.033 -53.136 66.207 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.184 -51.247 66.775 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.464 -50.942 66.918 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -109.140 -49.757 65.042 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.393 -49.818 64.929 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -109.433 -51.483 63.475 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -107.838 -50.989 62.945 1.00 0.00 H new ATOM 21 N THR A 3 -109.124 -53.951 67.504 1.00 0.00 N ATOM 22 CA THR A 3 -110.148 -54.843 68.037 1.00 0.00 C ATOM 23 C THR A 3 -110.445 -54.506 69.494 1.00 0.00 C ATOM 24 O THR A 3 -110.640 -55.399 70.320 1.00 0.00 O ATOM 25 CB THR A 3 -109.681 -56.297 67.931 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.782 -56.425 66.839 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.889 -57.208 67.710 1.00 0.00 C ATOM 0 H THR A 3 -108.483 -53.574 68.202 1.00 0.00 H new ATOM 0 HA THR A 3 -111.059 -54.711 67.453 1.00 0.00 H new ATOM 0 HB THR A 3 -109.176 -56.585 68.853 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.481 -57.355 66.771 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.555 -58.243 67.635 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.578 -57.109 68.549 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.396 -56.922 66.789 1.00 0.00 H new ATOM 35 N THR A 4 -110.479 -53.215 69.804 1.00 0.00 N ATOM 36 CA THR A 4 -110.744 -52.772 71.167 1.00 0.00 C ATOM 37 C THR A 4 -112.225 -52.453 71.349 1.00 0.00 C ATOM 38 O THR A 4 -112.901 -52.042 70.405 1.00 0.00 O ATOM 39 CB THR A 4 -109.910 -51.530 71.485 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.728 -50.793 70.297 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.541 -51.947 72.023 1.00 0.00 C ATOM 0 H THR A 4 -110.327 -52.461 69.134 1.00 0.00 H new ATOM 0 HA THR A 4 -110.471 -53.577 71.849 1.00 0.00 H new ATOM 0 HB THR A 4 -110.424 -50.927 72.234 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.952 -51.058 72.247 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.671 -52.535 72.931 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.023 -52.546 71.274 1.00 0.00 H new ATOM 48 N THR A 5 -112.722 -52.646 72.566 1.00 0.00 N ATOM 49 CA THR A 5 -114.124 -52.375 72.859 1.00 0.00 C ATOM 50 C THR A 5 -114.324 -50.905 73.212 1.00 0.00 C ATOM 51 O THR A 5 -113.596 -50.346 74.032 1.00 0.00 O ATOM 52 CB THR A 5 -114.593 -53.249 74.024 1.00 0.00 C ATOM 53 OG1 THR A 5 -114.215 -54.597 73.784 1.00 0.00 O ATOM 54 CG2 THR A 5 -116.114 -53.158 74.154 1.00 0.00 C ATOM 0 H THR A 5 -112.179 -52.986 73.360 1.00 0.00 H new ATOM 0 HA THR A 5 -114.712 -52.607 71.971 1.00 0.00 H new ATOM 0 HB THR A 5 -114.132 -52.901 74.948 1.00 0.00 H new ATOM 0 HG1 THR A 5 -114.513 -55.158 74.530 1.00 0.00 H new ATOM 0 HG21 THR A 5 -116.446 -53.781 74.984 1.00 0.00 H new ATOM 0 HG22 THR A 5 -116.402 -52.123 74.339 1.00 0.00 H new ATOM 0 HG23 THR A 5 -116.579 -53.505 73.231 1.00 0.00 H new ATOM 62 N PRO A 6 -115.295 -50.276 72.605 1.00 0.00 N ATOM 63 CA PRO A 6 -115.602 -48.839 72.839 1.00 0.00 C ATOM 64 C PRO A 6 -115.582 -48.485 74.324 1.00 0.00 C ATOM 65 O PRO A 6 -116.517 -48.802 75.059 1.00 0.00 O ATOM 66 CB PRO A 6 -117.008 -48.647 72.250 1.00 0.00 C ATOM 67 CG PRO A 6 -117.444 -49.977 71.711 1.00 0.00 C ATOM 68 CD PRO A 6 -116.207 -50.868 71.629 1.00 0.00 C ATOM 0 HA PRO A 6 -114.859 -48.189 72.378 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -117.701 -48.295 73.014 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -116.996 -47.896 71.460 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.197 -50.425 72.360 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -117.899 -49.861 70.727 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -116.441 -51.904 71.875 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -115.778 -50.868 70.627 1.00 0.00 H new ATOM 76 N LEU A 7 -114.512 -47.827 74.756 1.00 0.00 N ATOM 77 CA LEU A 7 -114.382 -47.436 76.155 1.00 0.00 C ATOM 78 C LEU A 7 -113.308 -46.364 76.314 1.00 0.00 C ATOM 79 O LEU A 7 -112.117 -46.670 76.380 1.00 0.00 O ATOM 80 CB LEU A 7 -114.020 -48.654 77.006 1.00 0.00 C ATOM 81 CG LEU A 7 -115.224 -49.056 77.861 1.00 0.00 C ATOM 82 CD1 LEU A 7 -114.982 -50.440 78.465 1.00 0.00 C ATOM 83 CD2 LEU A 7 -115.412 -48.036 78.986 1.00 0.00 C ATOM 0 H LEU A 7 -113.728 -47.555 74.163 1.00 0.00 H new ATOM 0 HA LEU A 7 -115.337 -47.030 76.490 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -113.723 -49.484 76.365 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -113.167 -48.424 77.645 1.00 0.00 H new ATOM 0 HG LEU A 7 -116.119 -49.082 77.239 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -115.840 -50.726 79.074 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -114.846 -51.168 77.665 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -114.088 -50.414 79.087 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -116.269 -48.321 79.596 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -114.517 -48.011 79.607 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -115.584 -47.049 78.557 1.00 0.00 H new ATOM 95 N LYS A 8 -113.737 -45.108 76.376 1.00 0.00 N ATOM 96 CA LYS A 8 -112.803 -43.999 76.528 1.00 0.00 C ATOM 97 C LYS A 8 -113.501 -42.789 77.140 1.00 0.00 C ATOM 98 O LYS A 8 -113.082 -41.652 76.920 1.00 0.00 O ATOM 99 CB LYS A 8 -112.217 -43.618 75.167 1.00 0.00 C ATOM 100 CG LYS A 8 -113.353 -43.421 74.161 1.00 0.00 C ATOM 101 CD LYS A 8 -112.769 -43.013 72.806 1.00 0.00 C ATOM 102 CE LYS A 8 -113.879 -42.438 71.924 1.00 0.00 C ATOM 103 NZ LYS A 8 -114.087 -41.002 72.262 1.00 0.00 N ATOM 0 H LYS A 8 -114.718 -44.834 76.324 1.00 0.00 H new ATOM 0 HA LYS A 8 -112.000 -44.315 77.193 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -111.631 -42.703 75.254 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -111.540 -44.398 74.819 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -113.927 -44.342 74.059 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -114.041 -42.655 74.518 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -111.981 -42.273 72.946 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -112.314 -43.876 72.320 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -113.612 -42.540 70.872 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -114.803 -42.996 72.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -114.841 -40.610 71.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -114.359 -40.917 73.262 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -113.205 -40.475 72.097 1.00 0.00 H new HETATM 117 N NH2 A 9 -114.547 -42.967 77.898 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -110.233 -48.667 71.114 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.650 -49.727 70.284 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.753 -49.199 68.851 1.00 0.00 C HETATM 124 N2 A2G A 10 -111.233 -50.251 67.963 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.377 -48.712 68.396 1.00 0.00 C HETATM 126 O3 A2G A 10 -109.499 -48.053 67.143 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.813 -47.738 69.431 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.574 -46.539 69.418 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.885 -48.372 70.822 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.359 -47.387 71.867 1.00 0.00 C HETATM 131 O6 A2G A 10 -107.097 -46.885 71.452 1.00 0.00 O HETATM 132 C7 A2G A 10 -112.411 -50.153 67.356 1.00 0.00 C HETATM 133 O7 A2G A 10 -113.161 -49.188 67.499 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.767 -51.282 66.393 1.00 0.00 C HETATM 0 HO4 A2G A 10 -110.307 -46.610 70.064 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -109.600 -47.089 67.289 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.655 -51.076 67.805 1.00 0.00 H new HETATM 0 H8B A2G A 10 -112.022 -51.331 65.599 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.784 -52.229 66.933 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.749 -51.094 65.959 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.265 -47.882 72.834 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.282 -49.279 70.842 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.775 -47.512 69.188 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.705 -49.564 68.295 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.460 -48.370 68.818 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.761 -46.252 72.121 1.00 0.00 H new HETATM 0 H14 A2G A 10 -109.064 -46.566 71.996 1.00 0.00 H new