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 -71:sc= 0.911 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.424 USER MOD Single : A 8 LYS NZ :NH3+ -134:sc= -0.103 (180deg=-0.763) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0776 USER MOD Single : A 10 A2G O4 : rot 85:sc= 0.0601 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.806 -55.836 65.880 1.00 0.00 C HETATM 2 O ACE A 1 -107.377 -56.011 66.956 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.692 -56.771 65.421 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.974 -57.238 64.477 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.773 -56.202 65.284 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.532 -57.543 66.174 1.00 0.00 H new ATOM 7 N PRO A 2 -107.121 -54.852 65.081 1.00 0.00 N ATOM 8 CA PRO A 2 -108.184 -53.861 65.394 1.00 0.00 C ATOM 9 C PRO A 2 -109.444 -54.528 65.940 1.00 0.00 C ATOM 10 O PRO A 2 -110.254 -55.061 65.181 1.00 0.00 O ATOM 11 CB PRO A 2 -108.471 -53.167 64.053 1.00 0.00 C ATOM 12 CG PRO A 2 -107.564 -53.793 63.034 1.00 0.00 C ATOM 13 CD PRO A 2 -106.493 -54.576 63.789 1.00 0.00 C ATOM 0 HA PRO A 2 -107.866 -53.164 66.170 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.516 -53.293 63.769 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.288 -52.095 64.126 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.127 -54.453 62.374 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.108 -53.028 62.406 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.225 -55.495 63.268 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.577 -53.996 63.903 1.00 0.00 H new ATOM 21 N THR A 3 -109.602 -54.494 67.259 1.00 0.00 N ATOM 22 CA THR A 3 -110.767 -55.099 67.894 1.00 0.00 C ATOM 23 C THR A 3 -111.080 -54.401 69.214 1.00 0.00 C ATOM 24 O THR A 3 -111.516 -55.036 70.175 1.00 0.00 O ATOM 25 CB THR A 3 -110.511 -56.586 68.149 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.310 -56.736 68.894 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.380 -57.319 66.814 1.00 0.00 C ATOM 0 H THR A 3 -108.944 -54.058 67.905 1.00 0.00 H new ATOM 0 HA THR A 3 -111.620 -54.988 67.225 1.00 0.00 H new ATOM 0 HB THR A 3 -111.344 -57.008 68.712 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.542 -56.527 68.322 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.198 -58.378 66.997 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.301 -57.203 66.243 1.00 0.00 H new ATOM 0 HG23 THR A 3 -109.548 -56.900 66.249 1.00 0.00 H new ATOM 35 N THR A 4 -110.853 -53.092 69.254 1.00 0.00 N ATOM 36 CA THR A 4 -111.106 -52.320 70.466 1.00 0.00 C ATOM 37 C THR A 4 -112.490 -51.681 70.415 1.00 0.00 C ATOM 38 O THR A 4 -113.260 -51.918 69.484 1.00 0.00 O ATOM 39 CB THR A 4 -110.043 -51.229 70.621 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.595 -50.852 69.338 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.857 -51.770 71.419 1.00 0.00 C ATOM 0 H THR A 4 -110.497 -52.547 68.469 1.00 0.00 H new ATOM 0 HA THR A 4 -111.061 -52.995 71.321 1.00 0.00 H new ATOM 0 HB THR A 4 -110.470 -50.374 71.144 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.104 -50.989 71.526 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.196 -52.085 72.406 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.424 -52.622 70.895 1.00 0.00 H new ATOM 48 N THR A 5 -112.799 -50.870 71.422 1.00 0.00 N ATOM 49 CA THR A 5 -114.094 -50.202 71.481 1.00 0.00 C ATOM 50 C THR A 5 -113.996 -48.916 72.294 1.00 0.00 C ATOM 51 O THR A 5 -113.090 -48.751 73.111 1.00 0.00 O ATOM 52 CB THR A 5 -115.133 -51.132 72.113 1.00 0.00 C ATOM 53 OG1 THR A 5 -115.914 -50.398 73.047 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.423 -52.281 72.830 1.00 0.00 C ATOM 0 H THR A 5 -112.176 -50.661 72.202 1.00 0.00 H new ATOM 0 HA THR A 5 -114.401 -49.953 70.465 1.00 0.00 H new ATOM 0 HB THR A 5 -115.780 -51.538 71.336 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.581 -50.990 73.452 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.164 -52.942 73.280 1.00 0.00 H new ATOM 0 HG22 THR A 5 -113.823 -52.842 72.113 1.00 0.00 H new ATOM 0 HG23 THR A 5 -113.775 -51.879 73.609 1.00 0.00 H new ATOM 62 N PRO A 6 -114.912 -48.011 72.083 1.00 0.00 N ATOM 63 CA PRO A 6 -114.944 -46.707 72.799 1.00 0.00 C ATOM 64 C PRO A 6 -114.692 -46.871 74.295 1.00 0.00 C ATOM 65 O PRO A 6 -115.629 -46.987 75.084 1.00 0.00 O ATOM 66 CB PRO A 6 -116.357 -46.161 72.541 1.00 0.00 C ATOM 67 CG PRO A 6 -117.072 -47.174 71.696 1.00 0.00 C ATOM 68 CD PRO A 6 -116.019 -48.131 71.136 1.00 0.00 C ATOM 0 HA PRO A 6 -114.161 -46.036 72.445 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -116.886 -46.001 73.481 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -116.311 -45.198 72.032 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -117.807 -47.718 72.289 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -117.614 -46.684 70.887 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -116.393 -49.153 71.083 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -115.717 -47.850 70.127 1.00 0.00 H new ATOM 76 N LEU A 7 -113.418 -46.879 74.678 1.00 0.00 N ATOM 77 CA LEU A 7 -113.054 -47.029 76.083 1.00 0.00 C ATOM 78 C LEU A 7 -113.288 -45.726 76.840 1.00 0.00 C ATOM 79 O LEU A 7 -112.579 -44.740 76.631 1.00 0.00 O ATOM 80 CB LEU A 7 -111.583 -47.434 76.200 1.00 0.00 C ATOM 81 CG LEU A 7 -111.094 -47.171 77.625 1.00 0.00 C ATOM 82 CD1 LEU A 7 -112.010 -47.886 78.620 1.00 0.00 C ATOM 83 CD2 LEU A 7 -109.666 -47.700 77.777 1.00 0.00 C ATOM 0 H LEU A 7 -112.627 -46.784 74.041 1.00 0.00 H new ATOM 0 HA LEU A 7 -113.681 -47.806 76.521 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -111.464 -48.489 75.952 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -110.981 -46.869 75.488 1.00 0.00 H new ATOM 0 HG LEU A 7 -111.110 -46.099 77.823 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -111.661 -47.698 79.635 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -113.028 -47.512 78.511 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -111.994 -48.958 78.423 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -109.315 -47.514 78.792 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -109.652 -48.772 77.579 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -109.012 -47.192 77.068 1.00 0.00 H new ATOM 95 N LYS A 8 -114.285 -45.728 77.718 1.00 0.00 N ATOM 96 CA LYS A 8 -114.602 -44.539 78.501 1.00 0.00 C ATOM 97 C LYS A 8 -115.336 -44.923 79.782 1.00 0.00 C ATOM 98 O LYS A 8 -116.037 -45.934 79.819 1.00 0.00 O ATOM 99 CB LYS A 8 -115.473 -43.588 77.677 1.00 0.00 C ATOM 100 CG LYS A 8 -116.712 -44.334 77.176 1.00 0.00 C ATOM 101 CD LYS A 8 -117.972 -43.592 77.625 1.00 0.00 C ATOM 102 CE LYS A 8 -119.203 -44.252 77.002 1.00 0.00 C ATOM 103 NZ LYS A 8 -119.136 -44.130 75.519 1.00 0.00 N ATOM 0 H LYS A 8 -114.883 -46.533 77.905 1.00 0.00 H new ATOM 0 HA LYS A 8 -113.669 -44.040 78.765 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -115.771 -42.733 78.284 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -114.905 -43.197 76.833 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -116.689 -44.409 76.089 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -116.719 -45.352 77.565 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -118.049 -43.609 78.712 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -117.917 -42.545 77.325 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -119.250 -45.302 77.289 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -120.111 -43.778 77.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -120.059 -43.820 75.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -118.409 -43.432 75.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -118.893 -45.053 75.105 1.00 0.00 H new HETATM 117 N NH2 A 9 -115.218 -44.168 80.840 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.728 -48.536 69.598 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.267 -49.671 68.958 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.104 -49.492 67.448 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.694 -50.622 66.742 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.614 -49.383 67.114 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.460 -49.032 65.747 1.00 0.00 O HETATM 127 C4 A2G A 10 -107.972 -48.307 67.992 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.459 -47.030 67.608 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.325 -48.567 69.458 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.719 -47.471 70.337 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.696 -48.028 71.149 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.628 -50.441 65.814 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.048 -49.328 65.494 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.210 -51.704 65.188 1.00 0.00 C HETATM 0 HO4 A2G A 10 -109.308 -46.853 68.065 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -108.500 -48.057 65.653 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.385 -51.568 66.964 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.414 -52.271 64.706 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.672 -52.315 65.964 1.00 0.00 H new HETATM 0 H8 A2G A 10 -112.961 -51.430 64.447 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.491 -47.023 70.962 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.932 -49.537 69.762 1.00 0.00 H new HETATM 0 H4 A2G A 10 -106.889 -48.336 67.868 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.129 -50.341 67.300 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.615 -48.583 67.133 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.306 -47.326 71.711 1.00 0.00 H new HETATM 0 H14 A2G A 10 -107.311 -46.675 69.715 1.00 0.00 H new