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 -72:sc= 0.841 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.504 USER MOD Single : A 8 LYS NZ :NH3+ -125:sc= -1.03 (180deg=-2.9!) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0679 USER MOD Single : A 10 A2G O4 : rot 87:sc= 0.111 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0577 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.742 -55.799 65.813 1.00 0.00 C HETATM 2 O ACE A 1 -107.286 -56.001 66.899 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.627 -56.711 65.315 1.00 0.00 C HETATM 0 H1 ACE A 1 -105.924 -57.166 64.370 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.718 -56.127 65.167 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.440 -57.493 66.051 1.00 0.00 H new ATOM 7 N PRO A 2 -107.085 -54.806 65.039 1.00 0.00 N ATOM 8 CA PRO A 2 -108.155 -53.834 65.393 1.00 0.00 C ATOM 9 C PRO A 2 -109.394 -54.527 65.953 1.00 0.00 C ATOM 10 O PRO A 2 -110.203 -55.074 65.204 1.00 0.00 O ATOM 11 CB PRO A 2 -108.479 -53.121 64.071 1.00 0.00 C ATOM 12 CG PRO A 2 -107.587 -53.717 63.021 1.00 0.00 C ATOM 13 CD PRO A 2 -106.491 -54.500 63.740 1.00 0.00 C ATOM 0 HA PRO A 2 -107.830 -53.147 66.174 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.528 -53.255 63.807 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.307 -52.048 64.159 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.156 -54.372 62.361 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -107.153 -52.935 62.397 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.224 -55.407 63.197 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.580 -53.911 63.844 1.00 0.00 H new ATOM 21 N THR A 3 -109.536 -54.498 67.274 1.00 0.00 N ATOM 22 CA THR A 3 -110.680 -55.127 67.924 1.00 0.00 C ATOM 23 C THR A 3 -110.990 -54.438 69.249 1.00 0.00 C ATOM 24 O THR A 3 -111.398 -55.084 70.214 1.00 0.00 O ATOM 25 CB THR A 3 -110.391 -56.609 68.172 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.179 -56.738 68.901 1.00 0.00 O ATOM 27 CG2 THR A 3 -110.264 -57.337 66.833 1.00 0.00 C ATOM 0 H THR A 3 -108.878 -54.049 67.912 1.00 0.00 H new ATOM 0 HA THR A 3 -111.545 -55.031 67.267 1.00 0.00 H new ATOM 0 HB THR A 3 -111.208 -57.048 68.745 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.422 -56.526 68.316 1.00 0.00 H new ATOM 0 HG21 THR A 3 -110.058 -58.393 67.011 1.00 0.00 H new ATOM 0 HG22 THR A 3 -111.195 -57.238 66.275 1.00 0.00 H new ATOM 0 HG23 THR A 3 -109.448 -56.900 66.257 1.00 0.00 H new ATOM 35 N THR A 4 -110.792 -53.125 69.288 1.00 0.00 N ATOM 36 CA THR A 4 -111.044 -52.360 70.503 1.00 0.00 C ATOM 37 C THR A 4 -112.443 -51.752 70.473 1.00 0.00 C ATOM 38 O THR A 4 -113.220 -52.003 69.552 1.00 0.00 O ATOM 39 CB THR A 4 -110.005 -51.246 70.645 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.562 -50.876 69.358 1.00 0.00 O ATOM 41 CG2 THR A 4 -108.808 -51.752 71.452 1.00 0.00 C ATOM 0 H THR A 4 -110.460 -52.572 68.498 1.00 0.00 H new ATOM 0 HA THR A 4 -110.971 -53.035 71.356 1.00 0.00 H new ATOM 0 HB THR A 4 -110.452 -50.393 71.156 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.072 -50.954 71.550 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.142 -52.061 72.443 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.357 -52.602 70.940 1.00 0.00 H new ATOM 48 N THR A 5 -112.757 -50.952 71.487 1.00 0.00 N ATOM 49 CA THR A 5 -114.066 -50.313 71.566 1.00 0.00 C ATOM 50 C THR A 5 -113.986 -49.027 72.382 1.00 0.00 C ATOM 51 O THR A 5 -113.066 -48.839 73.177 1.00 0.00 O ATOM 52 CB THR A 5 -115.074 -51.267 72.211 1.00 0.00 C ATOM 53 OG1 THR A 5 -115.849 -50.558 73.168 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.330 -52.411 72.900 1.00 0.00 C ATOM 0 H THR A 5 -112.129 -50.732 72.260 1.00 0.00 H new ATOM 0 HA THR A 5 -114.392 -50.069 70.555 1.00 0.00 H new ATOM 0 HB THR A 5 -115.730 -51.676 71.443 1.00 0.00 H new ATOM 0 HG1 THR A 5 -116.496 -51.167 73.581 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.050 -53.089 73.359 1.00 0.00 H new ATOM 0 HG22 THR A 5 -113.737 -52.955 72.164 1.00 0.00 H new ATOM 0 HG23 THR A 5 -113.672 -52.006 73.669 1.00 0.00 H new ATOM 62 N PRO A 6 -114.932 -48.147 72.195 1.00 0.00 N ATOM 63 CA PRO A 6 -114.983 -46.847 72.915 1.00 0.00 C ATOM 64 C PRO A 6 -114.690 -47.006 74.405 1.00 0.00 C ATOM 65 O PRO A 6 -115.552 -47.427 75.176 1.00 0.00 O ATOM 66 CB PRO A 6 -116.418 -46.341 72.693 1.00 0.00 C ATOM 67 CG PRO A 6 -117.122 -47.373 71.862 1.00 0.00 C ATOM 68 CD PRO A 6 -116.057 -48.296 71.275 1.00 0.00 C ATOM 0 HA PRO A 6 -114.228 -46.154 72.544 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -116.929 -46.199 73.645 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -116.413 -45.376 72.187 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -117.827 -47.940 72.471 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -117.697 -46.898 71.067 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -116.403 -49.329 71.228 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -115.787 -48.003 70.260 1.00 0.00 H new ATOM 76 N LEU A 7 -113.467 -46.668 74.802 1.00 0.00 N ATOM 77 CA LEU A 7 -113.071 -46.777 76.201 1.00 0.00 C ATOM 78 C LEU A 7 -113.679 -45.644 77.020 1.00 0.00 C ATOM 79 O LEU A 7 -113.224 -44.502 76.951 1.00 0.00 O ATOM 80 CB LEU A 7 -111.546 -46.733 76.317 1.00 0.00 C ATOM 81 CG LEU A 7 -111.032 -48.085 76.814 1.00 0.00 C ATOM 82 CD1 LEU A 7 -109.504 -48.100 76.764 1.00 0.00 C ATOM 83 CD2 LEU A 7 -111.497 -48.307 78.256 1.00 0.00 C ATOM 0 H LEU A 7 -112.738 -46.319 74.180 1.00 0.00 H new ATOM 0 HA LEU A 7 -113.437 -47.727 76.590 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -111.104 -46.498 75.349 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -111.246 -45.943 77.005 1.00 0.00 H new ATOM 0 HG LEU A 7 -111.424 -48.879 76.178 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -109.138 -49.064 77.118 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -109.172 -47.940 75.738 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -109.111 -47.307 77.400 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -111.132 -49.270 78.612 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -111.105 -47.513 78.891 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -112.586 -48.296 78.293 1.00 0.00 H new ATOM 95 N LYS A 8 -114.709 -45.967 77.795 1.00 0.00 N ATOM 96 CA LYS A 8 -115.372 -44.967 78.624 1.00 0.00 C ATOM 97 C LYS A 8 -116.084 -45.631 79.799 1.00 0.00 C ATOM 98 O LYS A 8 -115.620 -45.545 80.936 1.00 0.00 O ATOM 99 CB LYS A 8 -116.385 -44.183 77.788 1.00 0.00 C ATOM 100 CG LYS A 8 -115.867 -42.763 77.556 1.00 0.00 C ATOM 101 CD LYS A 8 -116.751 -42.059 76.524 1.00 0.00 C ATOM 102 CE LYS A 8 -118.194 -42.019 77.030 1.00 0.00 C ATOM 103 NZ LYS A 8 -118.907 -43.252 76.593 1.00 0.00 N ATOM 0 H LYS A 8 -115.101 -46.906 77.866 1.00 0.00 H new ATOM 0 HA LYS A 8 -114.615 -44.284 79.011 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -116.548 -44.682 76.833 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -117.347 -44.151 78.299 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -115.870 -42.206 78.493 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -114.835 -42.794 77.206 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -116.388 -41.046 76.349 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -116.703 -42.584 75.570 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -118.208 -41.944 78.117 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -118.702 -41.136 76.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -119.767 -42.989 76.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -118.285 -43.812 75.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -119.167 -43.817 77.427 1.00 0.00 H new HETATM 117 N NH2 A 9 -117.189 -46.292 79.590 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.770 -48.562 69.580 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.268 -49.724 68.955 1.00 0.00 C HETATM 123 C2 A2G A 10 -110.100 -49.564 67.443 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.650 -50.724 66.751 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.613 -49.413 67.117 1.00 0.00 C HETATM 126 O3 A2G A 10 -108.461 -49.079 65.745 1.00 0.00 O HETATM 127 C4 A2G A 10 -108.011 -48.303 67.981 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.536 -47.048 67.573 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.366 -48.551 69.449 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.801 -47.423 70.314 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.438 -47.207 69.980 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.674 -50.602 65.912 1.00 0.00 C HETATM 133 O7 A2G A 10 -112.215 -49.524 65.668 1.00 0.00 O HETATM 134 C8 A2G A 10 -112.194 -51.894 65.293 1.00 0.00 C HETATM 0 HO4 A2G A 10 -109.377 -46.876 68.045 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -108.435 -48.104 65.647 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.242 -51.645 66.914 1.00 0.00 H new HETATM 0 H8B A2G A 10 -111.396 -52.372 64.725 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.531 -52.566 66.082 1.00 0.00 H new HETATM 0 H8 A2G A 10 -113.028 -51.669 64.628 1.00 0.00 H new HETATM 0 H6 A2G A 10 -107.892 -47.680 71.369 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.945 -49.504 69.770 1.00 0.00 H new HETATM 0 H4 A2G A 10 -106.927 -48.299 67.864 1.00 0.00 H new HETATM 0 H3 A2G A 10 -108.099 -50.352 67.322 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.637 -48.676 67.110 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.076 -46.483 70.533 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.374 -46.509 70.158 1.00 0.00 H new