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 -72:sc= 0.952 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= 0.0644 USER MOD Single : A 10 A2G O4 : rot 86:sc= 0.0616 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -107.525 -55.810 69.937 1.00 0.00 C HETATM 2 O ACE A 1 -107.708 -54.879 70.722 1.00 0.00 O HETATM 3 CH3 ACE A 1 -106.760 -57.057 70.367 1.00 0.00 C HETATM 0 H1 ACE A 1 -107.404 -57.931 70.269 1.00 0.00 H new HETATM 0 H2 ACE A 1 -105.881 -57.181 69.734 1.00 0.00 H new HETATM 0 H3 ACE A 1 -106.447 -56.952 71.406 1.00 0.00 H new ATOM 7 N PRO A 2 -107.971 -55.781 68.711 1.00 0.00 N ATOM 8 CA PRO A 2 -108.733 -54.632 68.152 1.00 0.00 C ATOM 9 C PRO A 2 -109.799 -54.126 69.121 1.00 0.00 C ATOM 10 O PRO A 2 -110.879 -54.706 69.229 1.00 0.00 O ATOM 11 CB PRO A 2 -109.379 -55.187 66.872 1.00 0.00 C ATOM 12 CG PRO A 2 -108.962 -56.624 66.758 1.00 0.00 C ATOM 13 CD PRO A 2 -107.797 -56.842 67.721 1.00 0.00 C ATOM 0 HA PRO A 2 -108.086 -53.776 67.962 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -110.465 -55.103 66.920 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -109.054 -54.621 65.999 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -109.793 -57.285 67.005 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -108.663 -56.857 65.736 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -107.835 -57.830 68.180 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -106.836 -56.763 67.213 1.00 0.00 H new ATOM 21 N THR A 3 -109.486 -53.040 69.821 1.00 0.00 N ATOM 22 CA THR A 3 -110.426 -52.465 70.776 1.00 0.00 C ATOM 23 C THR A 3 -110.171 -50.971 70.944 1.00 0.00 C ATOM 24 O THR A 3 -110.089 -50.468 72.065 1.00 0.00 O ATOM 25 CB THR A 3 -110.287 -53.163 72.131 1.00 0.00 C ATOM 26 OG1 THR A 3 -108.929 -53.112 72.550 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.729 -54.621 72.004 1.00 0.00 C ATOM 0 H THR A 3 -108.598 -52.545 69.746 1.00 0.00 H new ATOM 0 HA THR A 3 -111.437 -52.610 70.395 1.00 0.00 H new ATOM 0 HB THR A 3 -110.914 -52.659 72.866 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.394 -53.723 72.001 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.629 -55.117 72.970 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.770 -54.659 71.682 1.00 0.00 H new ATOM 0 HG23 THR A 3 -110.103 -55.128 71.270 1.00 0.00 H new ATOM 35 N THR A 4 -110.046 -50.263 69.825 1.00 0.00 N ATOM 36 CA THR A 4 -109.788 -48.829 69.870 1.00 0.00 C ATOM 37 C THR A 4 -111.096 -48.054 69.761 1.00 0.00 C ATOM 38 O THR A 4 -111.091 -46.844 69.533 1.00 0.00 O ATOM 39 CB THR A 4 -108.866 -48.416 68.719 1.00 0.00 C ATOM 40 OG1 THR A 4 -108.951 -49.377 67.688 1.00 0.00 O ATOM 41 CG2 THR A 4 -107.420 -48.352 69.216 1.00 0.00 C ATOM 0 H THR A 4 -110.118 -50.654 68.886 1.00 0.00 H new ATOM 0 HA THR A 4 -109.306 -48.600 70.820 1.00 0.00 H new ATOM 0 HB THR A 4 -109.170 -47.438 68.346 1.00 0.00 H new ATOM 0 HG21 THR A 4 -106.766 -48.058 68.395 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.344 -47.621 70.021 1.00 0.00 H new ATOM 0 HG23 THR A 4 -107.119 -49.332 69.587 1.00 0.00 H new ATOM 48 N THR A 5 -112.216 -48.754 69.913 1.00 0.00 N ATOM 49 CA THR A 5 -113.515 -48.100 69.818 1.00 0.00 C ATOM 50 C THR A 5 -113.889 -47.514 71.177 1.00 0.00 C ATOM 51 O THR A 5 -113.736 -48.177 72.203 1.00 0.00 O ATOM 52 CB THR A 5 -114.567 -49.125 69.373 1.00 0.00 C ATOM 53 OG1 THR A 5 -113.999 -49.982 68.394 1.00 0.00 O ATOM 54 CG2 THR A 5 -115.780 -48.410 68.779 1.00 0.00 C ATOM 0 H THR A 5 -112.251 -49.756 70.099 1.00 0.00 H new ATOM 0 HA THR A 5 -113.472 -47.294 69.086 1.00 0.00 H new ATOM 0 HB THR A 5 -114.887 -49.708 70.237 1.00 0.00 H new ATOM 0 HG1 THR A 5 -114.667 -50.640 68.108 1.00 0.00 H new ATOM 0 HG21 THR A 5 -116.520 -49.147 68.467 1.00 0.00 H new ATOM 0 HG22 THR A 5 -116.218 -47.752 69.529 1.00 0.00 H new ATOM 0 HG23 THR A 5 -115.469 -47.821 67.917 1.00 0.00 H new ATOM 62 N PRO A 6 -114.372 -46.302 71.211 1.00 0.00 N ATOM 63 CA PRO A 6 -114.764 -45.631 72.476 1.00 0.00 C ATOM 64 C PRO A 6 -115.423 -46.603 73.451 1.00 0.00 C ATOM 65 O PRO A 6 -116.637 -46.810 73.417 1.00 0.00 O ATOM 66 CB PRO A 6 -115.739 -44.528 72.023 1.00 0.00 C ATOM 67 CG PRO A 6 -115.829 -44.629 70.527 1.00 0.00 C ATOM 68 CD PRO A 6 -114.614 -45.433 70.068 1.00 0.00 C ATOM 0 HA PRO A 6 -113.907 -45.232 73.019 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -116.719 -44.664 72.481 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -115.380 -43.544 72.325 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -116.754 -45.121 70.227 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -115.832 -43.639 70.072 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -114.820 -46.001 69.161 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -113.758 -44.792 69.855 1.00 0.00 H new ATOM 76 N LEU A 7 -114.605 -47.201 74.313 1.00 0.00 N ATOM 77 CA LEU A 7 -115.100 -48.159 75.294 1.00 0.00 C ATOM 78 C LEU A 7 -114.061 -48.383 76.390 1.00 0.00 C ATOM 79 O LEU A 7 -112.984 -48.922 76.135 1.00 0.00 O ATOM 80 CB LEU A 7 -115.424 -49.490 74.612 1.00 0.00 C ATOM 81 CG LEU A 7 -115.426 -50.611 75.653 1.00 0.00 C ATOM 82 CD1 LEU A 7 -116.427 -50.277 76.761 1.00 0.00 C ATOM 83 CD2 LEU A 7 -115.826 -51.927 74.985 1.00 0.00 C ATOM 0 H LEU A 7 -113.599 -47.039 74.351 1.00 0.00 H new ATOM 0 HA LEU A 7 -116.007 -47.756 75.744 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -116.396 -49.432 74.122 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -114.688 -49.701 73.836 1.00 0.00 H new ATOM 0 HG LEU A 7 -114.429 -50.710 76.082 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -116.429 -51.076 77.503 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -116.142 -49.339 77.238 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -117.424 -50.178 76.333 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -115.827 -52.726 75.727 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -116.823 -51.829 74.556 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -115.113 -52.166 74.196 1.00 0.00 H new ATOM 95 N LYS A 8 -114.392 -47.962 77.608 1.00 0.00 N ATOM 96 CA LYS A 8 -113.481 -48.118 78.739 1.00 0.00 C ATOM 97 C LYS A 8 -113.610 -49.514 79.339 1.00 0.00 C ATOM 98 O LYS A 8 -114.684 -49.897 79.801 1.00 0.00 O ATOM 99 CB LYS A 8 -113.790 -47.072 79.812 1.00 0.00 C ATOM 100 CG LYS A 8 -115.182 -47.333 80.395 1.00 0.00 C ATOM 101 CD LYS A 8 -115.773 -46.023 80.923 1.00 0.00 C ATOM 102 CE LYS A 8 -116.548 -45.324 79.804 1.00 0.00 C ATOM 103 NZ LYS A 8 -116.683 -43.874 80.121 1.00 0.00 N ATOM 0 H LYS A 8 -115.279 -47.513 77.837 1.00 0.00 H new ATOM 0 HA LYS A 8 -112.461 -47.978 78.380 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -113.040 -47.113 80.602 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -113.746 -46.071 79.383 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -115.834 -47.755 79.630 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -115.119 -48.065 81.200 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -116.433 -46.224 81.767 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -114.977 -45.374 81.289 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -116.030 -45.452 78.854 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -117.534 -45.776 79.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -117.210 -43.400 79.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -117.195 -43.761 81.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -115.738 -43.448 80.206 1.00 0.00 H new HETATM 117 N NH2 A 9 -112.571 -50.306 79.357 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.355 -47.877 65.942 1.00 0.00 O HETATM 122 C1 A2G A 10 -109.883 -48.919 66.733 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.246 -50.087 65.812 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.840 -51.170 66.584 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.983 -50.576 65.102 1.00 0.00 C HETATM 126 O3 A2G A 10 -109.335 -51.536 64.116 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.284 -49.391 64.434 1.00 0.00 C HETATM 128 O4 A2G A 10 -109.081 -48.916 63.359 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.090 -48.271 65.458 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.425 -47.068 64.788 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.104 -47.412 64.399 1.00 0.00 O HETATM 132 C7 A2G A 10 -112.035 -51.663 66.269 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.704 -51.245 65.325 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.539 -52.812 67.134 1.00 0.00 C HETATM 0 HO4 A2G A 10 -109.741 -48.276 63.699 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -109.445 -51.090 63.250 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.332 -51.557 67.379 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.843 -53.648 67.070 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.614 -52.482 68.170 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.521 -53.129 66.782 1.00 0.00 H new HETATM 0 H6 A2G A 10 -107.404 -46.222 65.474 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.461 -48.628 66.274 1.00 0.00 H new HETATM 0 H4 A2G A 10 -107.313 -49.709 64.054 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.311 -51.032 65.829 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.973 -49.754 65.072 1.00 0.00 H new HETATM 0 H15 A2G A 10 -105.679 -46.641 63.968 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.003 -46.758 63.917 1.00 0.00 H new