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= -0.367 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.411 USER MOD Single : A 8 LYS NZ :NH3+ -148:sc= -0.0641 (180deg=-0.526) USER MOD Single : A 10 A2G O3 : rot 90:sc= 0.0721 USER MOD Single : A 10 A2G O4 : rot 93:sc= 0.1 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0319 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -107.785 -54.298 63.518 1.00 0.00 C HETATM 2 O ACE A 1 -108.082 -55.410 63.955 1.00 0.00 O HETATM 3 CH3 ACE A 1 -107.564 -54.077 62.025 1.00 0.00 C HETATM 0 H1 ACE A 1 -108.275 -53.337 61.658 1.00 0.00 H new HETATM 0 H2 ACE A 1 -106.548 -53.720 61.857 1.00 0.00 H new HETATM 0 H3 ACE A 1 -107.711 -55.017 61.492 1.00 0.00 H new ATOM 7 N PRO A 2 -107.644 -53.261 64.297 1.00 0.00 N ATOM 8 CA PRO A 2 -107.826 -53.325 65.773 1.00 0.00 C ATOM 9 C PRO A 2 -109.071 -54.119 66.161 1.00 0.00 C ATOM 10 O PRO A 2 -109.870 -54.496 65.305 1.00 0.00 O ATOM 11 CB PRO A 2 -107.960 -51.856 66.206 1.00 0.00 C ATOM 12 CG PRO A 2 -107.852 -51.020 64.965 1.00 0.00 C ATOM 13 CD PRO A 2 -107.294 -51.911 63.857 1.00 0.00 C ATOM 0 HA PRO A 2 -106.994 -53.835 66.259 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.915 -51.686 66.703 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.179 -51.591 66.918 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.828 -50.624 64.684 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.198 -50.165 65.135 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.739 -51.676 62.890 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.216 -51.791 63.749 1.00 0.00 H new ATOM 21 N THR A 3 -109.226 -54.370 67.456 1.00 0.00 N ATOM 22 CA THR A 3 -110.376 -55.120 67.946 1.00 0.00 C ATOM 23 C THR A 3 -110.696 -54.731 69.386 1.00 0.00 C ATOM 24 O THR A 3 -111.038 -55.581 70.208 1.00 0.00 O ATOM 25 CB THR A 3 -110.091 -56.621 67.872 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.217 -56.882 66.783 1.00 0.00 O ATOM 27 CG2 THR A 3 -111.401 -57.383 67.672 1.00 0.00 C ATOM 0 H THR A 3 -108.575 -54.068 68.181 1.00 0.00 H new ATOM 0 HA THR A 3 -111.235 -54.882 67.318 1.00 0.00 H new ATOM 0 HB THR A 3 -109.623 -56.948 68.800 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.032 -57.843 66.735 1.00 0.00 H new ATOM 0 HG21 THR A 3 -111.196 -58.452 67.620 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.070 -57.183 68.509 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.873 -57.058 66.745 1.00 0.00 H new ATOM 35 N THR A 4 -110.583 -53.441 69.685 1.00 0.00 N ATOM 36 CA THR A 4 -110.853 -52.952 71.032 1.00 0.00 C ATOM 37 C THR A 4 -112.289 -52.450 71.141 1.00 0.00 C ATOM 38 O THR A 4 -112.867 -51.972 70.165 1.00 0.00 O ATOM 39 CB THR A 4 -109.887 -51.818 71.380 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.559 -51.125 70.195 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.606 -52.395 71.984 1.00 0.00 C ATOM 0 H THR A 4 -110.308 -52.720 69.018 1.00 0.00 H new ATOM 0 HA THR A 4 -110.713 -53.776 71.732 1.00 0.00 H new ATOM 0 HB THR A 4 -110.356 -51.147 72.099 1.00 0.00 H new ATOM 0 HG21 THR A 4 -107.922 -51.583 72.230 1.00 0.00 H new ATOM 0 HG22 THR A 4 -108.849 -52.951 72.889 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.133 -53.063 71.264 1.00 0.00 H new ATOM 48 N THR A 5 -112.861 -52.563 72.336 1.00 0.00 N ATOM 49 CA THR A 5 -114.231 -52.118 72.562 1.00 0.00 C ATOM 50 C THR A 5 -114.262 -50.628 72.892 1.00 0.00 C ATOM 51 O THR A 5 -113.257 -50.051 73.305 1.00 0.00 O ATOM 52 CB THR A 5 -114.856 -52.911 73.712 1.00 0.00 C ATOM 53 OG1 THR A 5 -115.506 -52.016 74.604 1.00 0.00 O ATOM 54 CG2 THR A 5 -113.762 -53.675 74.460 1.00 0.00 C ATOM 0 H THR A 5 -112.401 -52.956 73.157 1.00 0.00 H new ATOM 0 HA THR A 5 -114.804 -52.289 71.651 1.00 0.00 H new ATOM 0 HB THR A 5 -115.583 -53.619 73.313 1.00 0.00 H new ATOM 0 HG1 THR A 5 -115.908 -52.523 75.340 1.00 0.00 H new ATOM 0 HG21 THR A 5 -114.208 -54.240 75.279 1.00 0.00 H new ATOM 0 HG22 THR A 5 -113.264 -54.361 73.775 1.00 0.00 H new ATOM 0 HG23 THR A 5 -113.034 -52.969 74.860 1.00 0.00 H new ATOM 62 N PRO A 6 -115.397 -50.006 72.718 1.00 0.00 N ATOM 63 CA PRO A 6 -115.576 -48.556 72.993 1.00 0.00 C ATOM 64 C PRO A 6 -114.941 -48.143 74.318 1.00 0.00 C ATOM 65 O PRO A 6 -115.515 -48.353 75.386 1.00 0.00 O ATOM 66 CB PRO A 6 -117.100 -48.359 73.036 1.00 0.00 C ATOM 67 CG PRO A 6 -117.723 -49.702 72.787 1.00 0.00 C ATOM 68 CD PRO A 6 -116.633 -50.619 72.237 1.00 0.00 C ATOM 0 HA PRO A 6 -115.091 -47.941 72.235 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -117.411 -47.963 74.003 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -117.418 -47.640 72.280 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.137 -50.109 73.709 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -118.546 -49.617 72.078 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -116.744 -51.639 72.604 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -116.660 -50.667 71.148 1.00 0.00 H new ATOM 76 N LEU A 7 -113.752 -47.553 74.240 1.00 0.00 N ATOM 77 CA LEU A 7 -113.047 -47.114 75.440 1.00 0.00 C ATOM 78 C LEU A 7 -113.674 -45.837 75.991 1.00 0.00 C ATOM 79 O LEU A 7 -113.028 -45.080 76.716 1.00 0.00 O ATOM 80 CB LEU A 7 -111.572 -46.865 75.118 1.00 0.00 C ATOM 81 CG LEU A 7 -110.702 -47.830 75.927 1.00 0.00 C ATOM 82 CD1 LEU A 7 -109.239 -47.673 75.507 1.00 0.00 C ATOM 83 CD2 LEU A 7 -110.840 -47.514 77.417 1.00 0.00 C ATOM 0 H LEU A 7 -113.259 -47.369 73.366 1.00 0.00 H new ATOM 0 HA LEU A 7 -113.125 -47.898 76.193 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -111.393 -47.004 74.052 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -111.306 -45.834 75.354 1.00 0.00 H new ATOM 0 HG LEU A 7 -111.026 -48.854 75.740 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -108.619 -48.360 76.083 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -109.139 -47.898 74.445 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -108.915 -46.649 75.693 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -110.221 -48.201 77.994 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -110.516 -46.490 77.603 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -111.882 -47.625 77.718 1.00 0.00 H new ATOM 95 N LYS A 8 -114.934 -45.604 75.642 1.00 0.00 N ATOM 96 CA LYS A 8 -115.638 -44.414 76.108 1.00 0.00 C ATOM 97 C LYS A 8 -117.146 -44.640 76.082 1.00 0.00 C ATOM 98 O LYS A 8 -117.896 -43.901 76.720 1.00 0.00 O ATOM 99 CB LYS A 8 -115.284 -43.217 75.222 1.00 0.00 C ATOM 100 CG LYS A 8 -114.493 -42.194 76.038 1.00 0.00 C ATOM 101 CD LYS A 8 -115.397 -41.588 77.113 1.00 0.00 C ATOM 102 CE LYS A 8 -115.593 -40.097 76.834 1.00 0.00 C ATOM 103 NZ LYS A 8 -114.284 -39.395 76.946 1.00 0.00 N ATOM 0 H LYS A 8 -115.486 -46.218 75.043 1.00 0.00 H new ATOM 0 HA LYS A 8 -115.330 -44.210 77.133 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -114.697 -43.547 74.365 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -116.193 -42.760 74.829 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -113.630 -42.672 76.501 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -114.111 -41.409 75.385 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -116.361 -42.097 77.122 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -114.953 -41.729 78.098 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -116.010 -39.954 75.837 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -116.306 -39.674 77.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -114.438 -38.427 77.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -113.670 -39.909 77.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -113.829 -39.358 76.012 1.00 0.00 H new HETATM 117 N NH2 A 9 -117.638 -45.623 75.379 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.835 -48.942 70.971 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.342 -49.954 70.130 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.312 -49.439 68.690 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.875 -50.435 67.788 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.866 -49.130 68.297 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.847 -48.480 67.035 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.234 -48.219 69.351 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.840 -46.935 69.291 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.449 -48.819 70.741 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.856 -47.892 71.803 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.498 -47.619 71.486 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.995 -50.198 67.113 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.620 -49.140 67.203 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.454 -51.297 66.161 1.00 0.00 C HETATM 0 HO4 A2G A 10 -109.586 -46.896 69.925 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -108.899 -47.510 67.166 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.401 -51.331 67.672 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.683 -51.474 65.411 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.631 -52.214 66.723 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.376 -50.990 65.668 1.00 0.00 H new HETATM 0 H6 A2G A 10 -107.925 -48.357 72.787 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.963 -49.793 70.796 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.165 -48.127 69.157 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.300 -50.059 68.235 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.910 -48.531 68.617 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.117 -47.024 72.165 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.424 -46.963 71.849 1.00 0.00 H new