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= -0.386 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.408 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 97:sc= 0.0856 USER MOD Single : A 10 A2G O4 : rot 82:sc= 0.0963 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0141 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.810 -54.857 64.175 1.00 0.00 C HETATM 2 O ACE A 1 -107.254 -55.906 64.640 1.00 0.00 O HETATM 3 CH3 ACE A 1 -106.273 -54.796 62.749 1.00 0.00 C HETATM 0 H1 ACE A 1 -106.849 -54.071 62.174 1.00 0.00 H new HETATM 0 H2 ACE A 1 -105.226 -54.495 62.767 1.00 0.00 H new HETATM 0 H3 ACE A 1 -106.360 -55.778 62.285 1.00 0.00 H new ATOM 7 N PRO A 2 -106.775 -53.751 64.868 1.00 0.00 N ATOM 8 CA PRO A 2 -107.262 -53.658 66.271 1.00 0.00 C ATOM 9 C PRO A 2 -108.603 -54.363 66.459 1.00 0.00 C ATOM 10 O PRO A 2 -109.257 -54.743 65.487 1.00 0.00 O ATOM 11 CB PRO A 2 -107.398 -52.150 66.531 1.00 0.00 C ATOM 12 CG PRO A 2 -106.989 -51.448 65.269 1.00 0.00 C ATOM 13 CD PRO A 2 -106.266 -52.467 64.391 1.00 0.00 C ATOM 0 HA PRO A 2 -106.579 -54.146 66.966 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.424 -51.896 66.798 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -106.766 -51.844 67.365 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.862 -51.048 64.753 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.337 -50.604 65.494 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.487 -52.315 63.335 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.184 -52.397 64.503 1.00 0.00 H new ATOM 21 N THR A 3 -109.005 -54.535 67.713 1.00 0.00 N ATOM 22 CA THR A 3 -110.269 -55.196 68.016 1.00 0.00 C ATOM 23 C THR A 3 -110.818 -54.714 69.355 1.00 0.00 C ATOM 24 O THR A 3 -111.322 -55.506 70.151 1.00 0.00 O ATOM 25 CB THR A 3 -110.069 -56.712 68.060 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.137 -57.094 67.057 1.00 0.00 O ATOM 27 CG2 THR A 3 -111.404 -57.413 67.813 1.00 0.00 C ATOM 0 H THR A 3 -108.478 -54.228 68.531 1.00 0.00 H new ATOM 0 HA THR A 3 -110.984 -54.947 67.232 1.00 0.00 H new ATOM 0 HB THR A 3 -109.688 -57.000 69.040 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.006 -58.065 67.085 1.00 0.00 H new ATOM 0 HG21 THR A 3 -111.259 -58.493 67.845 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.117 -57.120 68.583 1.00 0.00 H new ATOM 0 HG23 THR A 3 -111.789 -57.127 66.834 1.00 0.00 H new ATOM 35 N THR A 4 -110.716 -53.411 69.597 1.00 0.00 N ATOM 36 CA THR A 4 -111.198 -52.836 70.848 1.00 0.00 C ATOM 37 C THR A 4 -112.615 -52.298 70.680 1.00 0.00 C ATOM 38 O THR A 4 -112.980 -51.807 69.611 1.00 0.00 O ATOM 39 CB THR A 4 -110.269 -51.705 71.294 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.705 -51.107 70.147 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.144 -52.270 72.162 1.00 0.00 C ATOM 0 H THR A 4 -110.307 -52.738 68.949 1.00 0.00 H new ATOM 0 HA THR A 4 -111.207 -53.619 71.607 1.00 0.00 H new ATOM 0 HB THR A 4 -110.835 -50.972 71.869 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.486 -51.460 72.477 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.570 -52.753 73.041 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.573 -53.000 71.588 1.00 0.00 H new ATOM 48 N THR A 5 -113.409 -52.394 71.741 1.00 0.00 N ATOM 49 CA THR A 5 -114.785 -51.914 71.699 1.00 0.00 C ATOM 50 C THR A 5 -114.842 -50.424 72.026 1.00 0.00 C ATOM 51 O THR A 5 -113.926 -49.875 72.637 1.00 0.00 O ATOM 52 CB THR A 5 -115.640 -52.691 72.701 1.00 0.00 C ATOM 53 OG1 THR A 5 -116.441 -51.782 73.444 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.733 -53.471 73.654 1.00 0.00 C ATOM 0 H THR A 5 -113.126 -52.797 72.634 1.00 0.00 H new ATOM 0 HA THR A 5 -115.174 -52.069 70.693 1.00 0.00 H new ATOM 0 HB THR A 5 -116.283 -53.388 72.164 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.991 -52.279 74.085 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.344 -54.024 74.367 1.00 0.00 H new ATOM 0 HG22 THR A 5 -114.120 -54.169 73.083 1.00 0.00 H new ATOM 0 HG23 THR A 5 -114.087 -52.777 74.191 1.00 0.00 H new ATOM 62 N PRO A 6 -115.901 -49.772 71.630 1.00 0.00 N ATOM 63 CA PRO A 6 -116.094 -48.317 71.874 1.00 0.00 C ATOM 64 C PRO A 6 -115.728 -47.923 73.302 1.00 0.00 C ATOM 65 O PRO A 6 -116.527 -48.086 74.226 1.00 0.00 O ATOM 66 CB PRO A 6 -117.590 -48.079 71.609 1.00 0.00 C ATOM 67 CG PRO A 6 -118.184 -49.404 71.230 1.00 0.00 C ATOM 68 CD PRO A 6 -117.031 -50.350 70.905 1.00 0.00 C ATOM 0 HA PRO A 6 -115.450 -47.714 71.234 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -118.080 -47.676 72.496 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -117.729 -47.351 70.810 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.787 -49.801 72.047 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -118.845 -49.296 70.370 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -117.241 -51.367 71.235 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -116.839 -50.396 69.833 1.00 0.00 H new ATOM 76 N LEU A 7 -114.517 -47.405 73.475 1.00 0.00 N ATOM 77 CA LEU A 7 -114.056 -46.990 74.796 1.00 0.00 C ATOM 78 C LEU A 7 -114.705 -45.670 75.200 1.00 0.00 C ATOM 79 O LEU A 7 -115.484 -45.093 74.443 1.00 0.00 O ATOM 80 CB LEU A 7 -112.534 -46.833 74.791 1.00 0.00 C ATOM 81 CG LEU A 7 -111.879 -48.194 75.030 1.00 0.00 C ATOM 82 CD1 LEU A 7 -110.537 -48.251 74.299 1.00 0.00 C ATOM 83 CD2 LEU A 7 -111.650 -48.393 76.530 1.00 0.00 C ATOM 0 H LEU A 7 -113.841 -47.263 72.724 1.00 0.00 H new ATOM 0 HA LEU A 7 -114.340 -47.756 75.517 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -112.204 -46.421 73.837 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -112.228 -46.129 75.565 1.00 0.00 H new ATOM 0 HG LEU A 7 -112.532 -48.982 74.653 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -110.071 -49.221 74.470 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -110.698 -48.109 73.230 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -109.884 -47.463 74.675 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -111.183 -49.363 76.701 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -110.998 -47.605 76.906 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -112.606 -48.353 77.052 1.00 0.00 H new ATOM 95 N LYS A 8 -114.378 -45.199 76.399 1.00 0.00 N ATOM 96 CA LYS A 8 -114.936 -43.946 76.894 1.00 0.00 C ATOM 97 C LYS A 8 -114.138 -42.758 76.364 1.00 0.00 C ATOM 98 O LYS A 8 -114.653 -41.968 75.572 1.00 0.00 O ATOM 99 CB LYS A 8 -114.916 -43.933 78.423 1.00 0.00 C ATOM 100 CG LYS A 8 -115.068 -42.496 78.926 1.00 0.00 C ATOM 101 CD LYS A 8 -115.569 -42.510 80.371 1.00 0.00 C ATOM 102 CE LYS A 8 -115.328 -41.141 81.009 1.00 0.00 C ATOM 103 NZ LYS A 8 -116.254 -40.960 82.162 1.00 0.00 N ATOM 0 H LYS A 8 -113.735 -45.662 77.041 1.00 0.00 H new ATOM 0 HA LYS A 8 -115.965 -43.865 76.543 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -115.724 -44.553 78.813 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -113.982 -44.360 78.788 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -114.112 -41.976 78.867 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -115.768 -41.950 78.293 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -116.631 -42.753 80.396 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -115.052 -43.284 80.939 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -114.294 -41.061 81.344 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -115.487 -40.352 80.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -116.090 -40.029 82.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -117.238 -41.019 81.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -116.081 -41.705 82.866 1.00 0.00 H new HETATM 117 N NH2 A 9 -112.905 -42.584 76.756 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.998 -48.865 70.725 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.404 -49.914 69.875 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.104 -49.503 68.432 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.555 -50.538 67.510 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.598 -49.279 68.277 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.332 -48.721 66.999 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.110 -48.320 69.364 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.631 -47.023 69.121 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.589 -48.813 70.731 1.00 0.00 C HETATM 130 C6 A2G A 10 -108.138 -47.838 71.820 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.729 -47.671 71.752 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.492 -50.289 66.601 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.030 -49.188 66.478 1.00 0.00 O HETATM 134 C8 A2G A 10 -111.850 -51.441 65.670 1.00 0.00 C HETATM 0 HO4 A2G A 10 -109.547 -46.969 69.464 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -108.246 -47.748 67.078 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.144 -51.470 67.563 1.00 0.00 H new HETATM 0 H8B A2G A 10 -110.965 -51.747 65.112 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.218 -52.283 66.257 1.00 0.00 H new HETATM 0 H8 A2G A 10 -112.624 -51.119 64.974 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.423 -48.216 72.802 1.00 0.00 H new HETATM 0 H5 A2G A 10 -108.170 -49.800 70.930 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.021 -48.282 69.352 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.077 -50.232 68.373 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.635 -48.580 68.200 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.440 -47.045 72.448 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.636 -46.877 71.691 1.00 0.00 H new