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 78:sc= 0.788 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.46 USER MOD Single : A 8 LYS NZ :NH3+ -152:sc= -0.0117 (180deg=-0.75) USER MOD Single : A 10 A2G O3 : rot 98:sc= 0.0781 USER MOD Single : A 10 A2G O4 : rot 88:sc= 0.0998 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00067 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -112.144 -54.432 65.246 1.00 0.00 C HETATM 2 O ACE A 1 -112.168 -54.807 66.418 1.00 0.00 O HETATM 3 CH3 ACE A 1 -112.712 -55.307 64.133 1.00 0.00 C HETATM 0 H1 ACE A 1 -113.518 -54.775 63.628 1.00 0.00 H new HETATM 0 H2 ACE A 1 -111.925 -55.540 63.416 1.00 0.00 H new HETATM 0 H3 ACE A 1 -113.099 -56.232 64.559 1.00 0.00 H new ATOM 7 N PRO A 2 -111.638 -53.281 64.895 1.00 0.00 N ATOM 8 CA PRO A 2 -111.048 -52.325 65.870 1.00 0.00 C ATOM 9 C PRO A 2 -111.916 -52.169 67.116 1.00 0.00 C ATOM 10 O PRO A 2 -112.935 -51.479 67.091 1.00 0.00 O ATOM 11 CB PRO A 2 -110.957 -50.998 65.099 1.00 0.00 C ATOM 12 CG PRO A 2 -111.501 -51.251 63.724 1.00 0.00 C ATOM 13 CD PRO A 2 -111.574 -52.765 63.529 1.00 0.00 C ATOM 0 HA PRO A 2 -110.080 -52.670 66.234 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -111.530 -50.219 65.603 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -109.925 -50.652 65.048 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -112.488 -50.802 63.614 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -110.859 -50.798 62.969 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -112.451 -53.053 62.949 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -110.701 -53.144 62.997 1.00 0.00 H new ATOM 21 N THR A 3 -111.505 -52.815 68.202 1.00 0.00 N ATOM 22 CA THR A 3 -112.252 -52.741 69.452 1.00 0.00 C ATOM 23 C THR A 3 -111.327 -52.961 70.644 1.00 0.00 C ATOM 24 O THR A 3 -111.722 -53.558 71.646 1.00 0.00 O ATOM 25 CB THR A 3 -113.361 -53.797 69.462 1.00 0.00 C ATOM 26 OG1 THR A 3 -114.005 -53.815 68.196 1.00 0.00 O ATOM 27 CG2 THR A 3 -114.380 -53.460 70.551 1.00 0.00 C ATOM 0 H THR A 3 -110.665 -53.392 68.242 1.00 0.00 H new ATOM 0 HA THR A 3 -112.695 -51.748 69.529 1.00 0.00 H new ATOM 0 HB THR A 3 -112.929 -54.777 69.665 1.00 0.00 H new ATOM 0 HG1 THR A 3 -113.451 -54.306 67.554 1.00 0.00 H new ATOM 0 HG21 THR A 3 -115.169 -54.212 70.557 1.00 0.00 H new ATOM 0 HG22 THR A 3 -113.884 -53.446 71.522 1.00 0.00 H new ATOM 0 HG23 THR A 3 -114.815 -52.480 70.352 1.00 0.00 H new ATOM 35 N THR A 4 -110.096 -52.474 70.528 1.00 0.00 N ATOM 36 CA THR A 4 -109.120 -52.632 71.601 1.00 0.00 C ATOM 37 C THR A 4 -109.102 -51.397 72.495 1.00 0.00 C ATOM 38 O THR A 4 -108.222 -51.245 73.342 1.00 0.00 O ATOM 39 CB THR A 4 -107.726 -52.857 71.009 1.00 0.00 C ATOM 40 OG1 THR A 4 -107.683 -52.276 69.724 1.00 0.00 O ATOM 41 CG2 THR A 4 -107.452 -54.356 70.881 1.00 0.00 C ATOM 0 H THR A 4 -109.752 -51.971 69.710 1.00 0.00 H new ATOM 0 HA THR A 4 -109.404 -53.496 72.201 1.00 0.00 H new ATOM 0 HB THR A 4 -106.976 -52.406 71.659 1.00 0.00 H new ATOM 0 HG21 THR A 4 -106.459 -54.510 70.459 1.00 0.00 H new ATOM 0 HG22 THR A 4 -107.504 -54.821 71.866 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.198 -54.808 70.227 1.00 0.00 H new ATOM 48 N THR A 5 -110.078 -50.517 72.299 1.00 0.00 N ATOM 49 CA THR A 5 -110.165 -49.297 73.094 1.00 0.00 C ATOM 50 C THR A 5 -111.604 -48.798 73.156 1.00 0.00 C ATOM 51 O THR A 5 -111.929 -47.735 72.626 1.00 0.00 O ATOM 52 CB THR A 5 -109.272 -48.212 72.485 1.00 0.00 C ATOM 53 OG1 THR A 5 -107.987 -48.755 72.217 1.00 0.00 O ATOM 54 CG2 THR A 5 -109.142 -47.046 73.465 1.00 0.00 C ATOM 0 H THR A 5 -110.815 -50.624 71.602 1.00 0.00 H new ATOM 0 HA THR A 5 -109.827 -49.521 74.106 1.00 0.00 H new ATOM 0 HB THR A 5 -109.716 -47.854 71.556 1.00 0.00 H new ATOM 0 HG1 THR A 5 -107.414 -48.063 71.826 1.00 0.00 H new ATOM 0 HG21 THR A 5 -108.506 -46.275 73.030 1.00 0.00 H new ATOM 0 HG22 THR A 5 -110.129 -46.630 73.669 1.00 0.00 H new ATOM 0 HG23 THR A 5 -108.698 -47.400 74.395 1.00 0.00 H new ATOM 62 N PRO A 6 -112.464 -49.547 73.792 1.00 0.00 N ATOM 63 CA PRO A 6 -113.903 -49.196 73.925 1.00 0.00 C ATOM 64 C PRO A 6 -114.101 -47.727 74.291 1.00 0.00 C ATOM 65 O PRO A 6 -113.690 -47.284 75.364 1.00 0.00 O ATOM 66 CB PRO A 6 -114.420 -50.112 75.045 1.00 0.00 C ATOM 67 CG PRO A 6 -113.258 -50.942 75.505 1.00 0.00 C ATOM 68 CD PRO A 6 -112.157 -50.813 74.455 1.00 0.00 C ATOM 0 HA PRO A 6 -114.439 -49.335 72.986 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -114.824 -49.523 75.869 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -115.228 -50.747 74.682 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -112.903 -50.599 76.477 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -113.554 -51.984 75.624 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -111.167 -50.797 74.911 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -112.172 -51.647 73.754 1.00 0.00 H new ATOM 76 N LEU A 7 -114.733 -46.978 73.394 1.00 0.00 N ATOM 77 CA LEU A 7 -114.980 -45.561 73.634 1.00 0.00 C ATOM 78 C LEU A 7 -116.122 -45.378 74.628 1.00 0.00 C ATOM 79 O LEU A 7 -116.811 -44.357 74.615 1.00 0.00 O ATOM 80 CB LEU A 7 -115.328 -44.862 72.319 1.00 0.00 C ATOM 81 CG LEU A 7 -114.268 -45.193 71.267 1.00 0.00 C ATOM 82 CD1 LEU A 7 -114.621 -44.502 69.949 1.00 0.00 C ATOM 83 CD2 LEU A 7 -112.902 -44.702 71.750 1.00 0.00 C ATOM 0 H LEU A 7 -115.081 -47.325 72.500 1.00 0.00 H new ATOM 0 HA LEU A 7 -114.076 -45.119 74.052 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -116.311 -45.183 71.974 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -115.380 -43.784 72.471 1.00 0.00 H new ATOM 0 HG LEU A 7 -114.234 -46.271 71.112 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -113.865 -44.739 69.200 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -115.595 -44.851 69.605 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -114.655 -43.423 70.102 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -112.145 -44.937 71.001 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -112.937 -43.624 71.905 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -112.649 -45.195 72.689 1.00 0.00 H new ATOM 95 N LYS A 8 -116.317 -46.372 75.488 1.00 0.00 N ATOM 96 CA LYS A 8 -117.379 -46.308 76.485 1.00 0.00 C ATOM 97 C LYS A 8 -116.919 -45.525 77.710 1.00 0.00 C ATOM 98 O LYS A 8 -115.756 -45.128 77.793 1.00 0.00 O ATOM 99 CB LYS A 8 -117.786 -47.723 76.905 1.00 0.00 C ATOM 100 CG LYS A 8 -119.266 -47.735 77.290 1.00 0.00 C ATOM 101 CD LYS A 8 -120.119 -47.927 76.034 1.00 0.00 C ATOM 102 CE LYS A 8 -121.459 -47.210 76.212 1.00 0.00 C ATOM 103 NZ LYS A 8 -122.016 -47.524 77.558 1.00 0.00 N ATOM 0 H LYS A 8 -115.758 -47.225 75.515 1.00 0.00 H new ATOM 0 HA LYS A 8 -118.236 -45.798 76.044 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -117.606 -48.422 76.088 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -117.178 -48.053 77.747 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -119.461 -48.538 78.001 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -119.532 -46.800 77.784 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -119.596 -47.532 75.163 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -120.284 -48.989 75.853 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -121.325 -46.134 76.104 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -122.157 -47.523 75.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -123.054 -47.467 77.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -121.730 -48.484 77.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -121.653 -46.840 78.252 1.00 0.00 H new HETATM 117 N NH2 A 9 -117.766 -45.276 78.671 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -105.688 -51.085 69.944 1.00 0.00 O HETATM 122 C1 A2G A 10 -107.090 -51.000 69.829 1.00 0.00 C HETATM 123 C2 A2G A 10 -107.420 -50.214 68.559 1.00 0.00 C HETATM 124 N2 A2G A 10 -108.863 -50.056 68.426 1.00 0.00 N HETATM 125 C3 A2G A 10 -106.858 -50.959 67.347 1.00 0.00 C HETATM 126 O3 A2G A 10 -106.994 -50.150 66.188 1.00 0.00 O HETATM 127 C4 A2G A 10 -105.378 -51.270 67.581 1.00 0.00 C HETATM 128 O4 A2G A 10 -104.632 -50.062 67.561 1.00 0.00 O HETATM 129 C5 A2G A 10 -105.209 -51.952 68.940 1.00 0.00 C HETATM 130 C6 A2G A 10 -103.726 -52.228 69.198 1.00 0.00 C HETATM 131 O6 A2G A 10 -103.211 -53.053 68.163 1.00 0.00 O HETATM 132 C7 A2G A 10 -109.416 -48.851 68.322 1.00 0.00 C HETATM 133 O7 A2G A 10 -108.760 -47.809 68.331 1.00 0.00 O HETATM 134 C8 A2G A 10 -110.931 -48.819 68.153 1.00 0.00 C HETATM 0 HO4 A2G A 10 -104.614 -49.674 68.461 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -106.146 -49.694 66.006 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -109.459 -50.884 68.412 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.207 -49.356 67.246 1.00 0.00 H new HETATM 0 H8A A2G A 10 -111.403 -49.293 69.013 1.00 0.00 H new HETATM 0 H8 A2G A 10 -111.267 -47.785 68.079 1.00 0.00 H new HETATM 0 H6 A2G A 10 -103.599 -52.716 70.164 1.00 0.00 H new HETATM 0 H5 A2G A 10 -105.763 -52.891 68.948 1.00 0.00 H new HETATM 0 H4 A2G A 10 -105.017 -51.933 66.795 1.00 0.00 H new HETATM 0 H3 A2G A 10 -107.408 -51.890 67.206 1.00 0.00 H new HETATM 0 H2 A2G A 10 -106.969 -49.224 68.618 1.00 0.00 H new HETATM 0 H15 A2G A 10 -102.261 -53.229 68.327 1.00 0.00 H new HETATM 0 H14 A2G A 10 -103.172 -51.290 69.239 1.00 0.00 H new