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 73:sc= -0.0145 USER MOD Single : A 5 THR OG1 : rot -70:sc= -0.231 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 95:sc= 0.0805 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.00415 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.695 -56.270 64.882 1.00 0.00 C HETATM 2 O ACE A 1 -106.807 -56.554 66.074 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.967 -57.202 63.919 1.00 0.00 C HETATM 0 H1 ACE A 1 -106.651 -57.518 63.131 1.00 0.00 H new HETATM 0 H2 ACE A 1 -105.120 -56.678 63.476 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.608 -58.077 64.461 1.00 0.00 H new ATOM 7 N PRO A 2 -107.186 -55.168 64.383 1.00 0.00 N ATOM 8 CA PRO A 2 -107.919 -54.164 65.200 1.00 0.00 C ATOM 9 C PRO A 2 -108.925 -54.818 66.143 1.00 0.00 C ATOM 10 O PRO A 2 -109.797 -55.572 65.709 1.00 0.00 O ATOM 11 CB PRO A 2 -108.634 -53.277 64.168 1.00 0.00 C ATOM 12 CG PRO A 2 -108.284 -53.814 62.811 1.00 0.00 C ATOM 13 CD PRO A 2 -107.097 -54.760 62.983 1.00 0.00 C ATOM 0 HA PRO A 2 -107.244 -53.601 65.844 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.713 -53.296 64.324 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.316 -52.239 64.266 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -109.134 -54.340 62.376 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -108.031 -53.001 62.131 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.165 -55.615 62.311 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.152 -54.261 62.770 1.00 0.00 H new ATOM 21 N THR A 3 -108.799 -54.524 67.432 1.00 0.00 N ATOM 22 CA THR A 3 -109.702 -55.090 68.427 1.00 0.00 C ATOM 23 C THR A 3 -109.812 -54.168 69.637 1.00 0.00 C ATOM 24 O THR A 3 -109.801 -54.625 70.781 1.00 0.00 O ATOM 25 CB THR A 3 -109.196 -56.464 68.873 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.435 -57.049 67.825 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.385 -57.364 69.209 1.00 0.00 C ATOM 0 H THR A 3 -108.085 -53.901 67.811 1.00 0.00 H new ATOM 0 HA THR A 3 -110.688 -55.197 67.975 1.00 0.00 H new ATOM 0 HB THR A 3 -108.569 -56.352 69.758 1.00 0.00 H new ATOM 0 HG1 THR A 3 -107.571 -56.592 67.753 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.023 -58.342 69.526 1.00 0.00 H new ATOM 0 HG22 THR A 3 -110.966 -56.914 70.014 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.015 -57.479 68.327 1.00 0.00 H new ATOM 35 N THR A 4 -109.917 -52.869 69.378 1.00 0.00 N ATOM 36 CA THR A 4 -110.016 -51.891 70.455 1.00 0.00 C ATOM 37 C THR A 4 -111.478 -51.557 70.741 1.00 0.00 C ATOM 38 O THR A 4 -112.346 -51.746 69.889 1.00 0.00 O ATOM 39 CB THR A 4 -109.264 -50.614 70.073 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.386 -50.419 68.681 1.00 0.00 O ATOM 41 CG2 THR A 4 -107.782 -50.762 70.423 1.00 0.00 C ATOM 0 H THR A 4 -109.936 -52.471 68.439 1.00 0.00 H new ATOM 0 HA THR A 4 -109.570 -52.320 71.352 1.00 0.00 H new ATOM 0 HB THR A 4 -109.682 -49.766 70.616 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.251 -49.850 70.149 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.677 -50.936 71.494 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.361 -51.605 69.876 1.00 0.00 H new ATOM 48 N THR A 5 -111.740 -51.058 71.944 1.00 0.00 N ATOM 49 CA THR A 5 -113.101 -50.701 72.331 1.00 0.00 C ATOM 50 C THR A 5 -113.085 -49.624 73.412 1.00 0.00 C ATOM 51 O THR A 5 -113.365 -49.897 74.580 1.00 0.00 O ATOM 52 CB THR A 5 -113.838 -51.937 72.850 1.00 0.00 C ATOM 53 OG1 THR A 5 -114.992 -51.529 73.572 1.00 0.00 O ATOM 54 CG2 THR A 5 -112.913 -52.736 73.771 1.00 0.00 C ATOM 0 H THR A 5 -111.035 -50.892 72.663 1.00 0.00 H new ATOM 0 HA THR A 5 -113.618 -50.312 71.454 1.00 0.00 H new ATOM 0 HB THR A 5 -114.137 -52.562 72.009 1.00 0.00 H new ATOM 0 HG1 THR A 5 -114.719 -51.099 74.409 1.00 0.00 H new ATOM 0 HG21 THR A 5 -113.439 -53.616 74.140 1.00 0.00 H new ATOM 0 HG22 THR A 5 -112.028 -53.048 73.216 1.00 0.00 H new ATOM 0 HG23 THR A 5 -112.612 -52.113 74.613 1.00 0.00 H new ATOM 62 N PRO A 6 -112.762 -48.416 73.040 1.00 0.00 N ATOM 63 CA PRO A 6 -112.704 -47.266 73.981 1.00 0.00 C ATOM 64 C PRO A 6 -114.095 -46.763 74.357 1.00 0.00 C ATOM 65 O PRO A 6 -114.866 -46.340 73.496 1.00 0.00 O ATOM 66 CB PRO A 6 -111.921 -46.184 73.219 1.00 0.00 C ATOM 67 CG PRO A 6 -111.565 -46.762 71.881 1.00 0.00 C ATOM 68 CD PRO A 6 -112.418 -48.012 71.677 1.00 0.00 C ATOM 0 HA PRO A 6 -112.232 -47.544 74.924 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -112.523 -45.283 73.102 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -111.023 -45.899 73.767 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -111.752 -46.037 71.089 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -110.505 -47.011 71.841 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -113.308 -47.799 71.085 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -111.867 -48.793 71.154 1.00 0.00 H new ATOM 76 N LEU A 7 -114.408 -46.813 75.648 1.00 0.00 N ATOM 77 CA LEU A 7 -115.708 -46.359 76.127 1.00 0.00 C ATOM 78 C LEU A 7 -115.682 -46.158 77.639 1.00 0.00 C ATOM 79 O LEU A 7 -115.230 -47.029 78.383 1.00 0.00 O ATOM 80 CB LEU A 7 -116.786 -47.382 75.764 1.00 0.00 C ATOM 81 CG LEU A 7 -116.432 -48.736 76.381 1.00 0.00 C ATOM 82 CD1 LEU A 7 -117.308 -48.982 77.611 1.00 0.00 C ATOM 83 CD2 LEU A 7 -116.676 -49.843 75.353 1.00 0.00 C ATOM 0 H LEU A 7 -113.784 -47.161 76.376 1.00 0.00 H new ATOM 0 HA LEU A 7 -115.937 -45.406 75.649 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -117.757 -47.047 76.128 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -116.866 -47.474 74.681 1.00 0.00 H new ATOM 0 HG LEU A 7 -115.383 -48.737 76.676 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -117.055 -49.947 78.050 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -117.136 -48.194 78.344 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -118.357 -48.981 77.316 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -116.424 -50.809 75.791 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -117.725 -49.841 75.058 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -116.053 -49.669 74.476 1.00 0.00 H new ATOM 95 N LYS A 8 -116.170 -45.006 78.087 1.00 0.00 N ATOM 96 CA LYS A 8 -116.198 -44.702 79.513 1.00 0.00 C ATOM 97 C LYS A 8 -117.430 -45.318 80.168 1.00 0.00 C ATOM 98 O LYS A 8 -117.687 -46.511 80.010 1.00 0.00 O ATOM 99 CB LYS A 8 -116.209 -43.187 79.724 1.00 0.00 C ATOM 100 CG LYS A 8 -114.978 -42.569 79.058 1.00 0.00 C ATOM 101 CD LYS A 8 -115.406 -41.806 77.802 1.00 0.00 C ATOM 102 CE LYS A 8 -114.166 -41.271 77.083 1.00 0.00 C ATOM 103 NZ LYS A 8 -114.586 -40.366 75.977 1.00 0.00 N ATOM 0 H LYS A 8 -116.549 -44.272 77.488 1.00 0.00 H new ATOM 0 HA LYS A 8 -115.306 -45.126 79.973 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -117.118 -42.757 79.302 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -116.212 -42.958 80.790 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -114.476 -41.895 79.752 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -114.263 -43.349 78.797 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -115.969 -42.463 77.139 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -116.067 -40.982 78.071 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -113.529 -40.733 77.785 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -113.577 -42.098 76.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -113.744 -40.002 75.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -115.177 -40.893 75.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -115.131 -39.571 76.367 1.00 0.00 H new HETATM 117 N NH2 A 9 -118.211 -44.571 80.900 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.882 -48.135 68.663 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.374 -49.438 68.445 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.822 -49.546 66.985 1.00 0.00 C HETATM 124 N2 A2G A 10 -111.376 -50.869 66.728 1.00 0.00 N HETATM 125 C3 A2G A 10 -109.627 -49.288 66.065 1.00 0.00 C HETATM 126 O3 A2G A 10 -110.079 -49.184 64.723 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.936 -47.984 66.472 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.776 -46.884 66.154 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.658 -47.993 67.978 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.016 -46.668 68.390 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.616 -46.849 68.551 1.00 0.00 O HETATM 132 C7 A2G A 10 -112.610 -51.019 66.259 1.00 0.00 C HETATM 133 O7 A2G A 10 -113.354 -50.068 66.014 1.00 0.00 O HETATM 134 C8 A2G A 10 -113.048 -52.449 65.958 1.00 0.00 C HETATM 0 HO4 A2G A 10 -110.402 -46.726 66.892 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -110.225 -48.241 64.499 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.806 -51.695 66.911 1.00 0.00 H new HETATM 0 H8B A2G A 10 -112.387 -52.882 65.207 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.999 -53.044 66.870 1.00 0.00 H new HETATM 0 H8 A2G A 10 -114.071 -52.445 65.582 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.457 -46.312 69.321 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.986 -48.816 68.221 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.994 -47.893 65.932 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.920 -50.113 66.150 1.00 0.00 H new HETATM 0 H2 A2G A 10 -111.594 -48.802 66.789 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.204 -45.999 68.813 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.210 -45.907 67.634 1.00 0.00 H new