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= 0.196 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.207 USER MOD Single : A 8 LYS NZ :NH3+ -145:sc= -0.24 (180deg=-1.2!) USER MOD Single : A 10 A2G O3 : rot 92:sc= 0.0938 USER MOD Single : A 10 A2G O4 : rot 94:sc= 0.0761 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00333 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -106.810 -55.574 65.096 1.00 0.00 C HETATM 2 O ACE A 1 -107.367 -56.270 65.944 1.00 0.00 O HETATM 3 CH3 ACE A 1 -105.940 -56.202 64.013 1.00 0.00 C HETATM 0 H1 ACE A 1 -106.349 -55.960 63.032 1.00 0.00 H new HETATM 0 H2 ACE A 1 -104.925 -55.811 64.089 1.00 0.00 H new HETATM 0 H3 ACE A 1 -105.923 -57.284 64.142 1.00 0.00 H new ATOM 7 N PRO A 2 -106.932 -54.274 65.077 1.00 0.00 N ATOM 8 CA PRO A 2 -107.746 -53.522 66.069 1.00 0.00 C ATOM 9 C PRO A 2 -109.102 -54.181 66.316 1.00 0.00 C ATOM 10 O PRO A 2 -109.801 -54.552 65.374 1.00 0.00 O ATOM 11 CB PRO A 2 -107.924 -52.129 65.444 1.00 0.00 C ATOM 12 CG PRO A 2 -107.209 -52.147 64.124 1.00 0.00 C ATOM 13 CD PRO A 2 -106.307 -53.378 64.107 1.00 0.00 C ATOM 0 HA PRO A 2 -107.259 -53.489 67.043 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -108.981 -51.900 65.307 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -107.512 -51.358 66.095 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -107.923 -52.184 63.302 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.620 -51.239 63.994 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.262 -53.829 63.116 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.284 -53.130 64.391 1.00 0.00 H new ATOM 21 N THR A 3 -109.463 -54.324 67.587 1.00 0.00 N ATOM 22 CA THR A 3 -110.735 -54.940 67.943 1.00 0.00 C ATOM 23 C THR A 3 -111.220 -54.422 69.294 1.00 0.00 C ATOM 24 O THR A 3 -111.809 -55.165 70.079 1.00 0.00 O ATOM 25 CB THR A 3 -110.580 -56.461 68.004 1.00 0.00 C ATOM 26 OG1 THR A 3 -109.683 -56.885 66.986 1.00 0.00 O ATOM 27 CG2 THR A 3 -111.942 -57.124 67.795 1.00 0.00 C ATOM 0 H THR A 3 -108.898 -54.024 68.381 1.00 0.00 H new ATOM 0 HA THR A 3 -111.470 -54.680 67.181 1.00 0.00 H new ATOM 0 HB THR A 3 -110.186 -56.747 68.979 1.00 0.00 H new ATOM 0 HG1 THR A 3 -108.773 -56.600 67.212 1.00 0.00 H new ATOM 0 HG21 THR A 3 -111.830 -58.207 67.839 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.629 -56.798 68.576 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.340 -56.839 66.821 1.00 0.00 H new ATOM 35 N THR A 4 -110.969 -53.144 69.557 1.00 0.00 N ATOM 36 CA THR A 4 -111.377 -52.541 70.820 1.00 0.00 C ATOM 37 C THR A 4 -112.723 -51.838 70.668 1.00 0.00 C ATOM 38 O THR A 4 -113.036 -51.297 69.607 1.00 0.00 O ATOM 39 CB THR A 4 -110.322 -51.533 71.282 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.652 -51.030 70.148 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.305 -52.226 72.190 1.00 0.00 C ATOM 0 H THR A 4 -110.489 -52.510 68.918 1.00 0.00 H new ATOM 0 HA THR A 4 -111.475 -53.332 71.564 1.00 0.00 H new ATOM 0 HB THR A 4 -110.805 -50.724 71.831 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.556 -51.504 72.516 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.816 -52.637 73.061 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.817 -53.032 71.641 1.00 0.00 H new ATOM 48 N THR A 5 -113.514 -51.848 71.736 1.00 0.00 N ATOM 49 CA THR A 5 -114.824 -51.209 71.709 1.00 0.00 C ATOM 50 C THR A 5 -114.705 -49.726 72.048 1.00 0.00 C ATOM 51 O THR A 5 -113.726 -49.294 72.657 1.00 0.00 O ATOM 52 CB THR A 5 -115.759 -51.889 72.712 1.00 0.00 C ATOM 53 OG1 THR A 5 -116.404 -50.900 73.502 1.00 0.00 O ATOM 54 CG2 THR A 5 -114.948 -52.818 73.618 1.00 0.00 C ATOM 0 H THR A 5 -113.273 -52.288 72.624 1.00 0.00 H new ATOM 0 HA THR A 5 -115.234 -51.309 70.704 1.00 0.00 H new ATOM 0 HB THR A 5 -116.508 -52.471 72.175 1.00 0.00 H new ATOM 0 HG1 THR A 5 -117.004 -51.334 74.144 1.00 0.00 H new ATOM 0 HG21 THR A 5 -115.614 -53.302 74.332 1.00 0.00 H new ATOM 0 HG22 THR A 5 -114.453 -53.577 73.012 1.00 0.00 H new ATOM 0 HG23 THR A 5 -114.199 -52.238 74.156 1.00 0.00 H new ATOM 62 N PRO A 6 -115.680 -48.949 71.663 1.00 0.00 N ATOM 63 CA PRO A 6 -115.700 -47.484 71.919 1.00 0.00 C ATOM 64 C PRO A 6 -115.281 -47.148 73.348 1.00 0.00 C ATOM 65 O PRO A 6 -116.096 -47.188 74.270 1.00 0.00 O ATOM 66 CB PRO A 6 -117.157 -47.069 71.666 1.00 0.00 C ATOM 67 CG PRO A 6 -117.907 -48.312 71.282 1.00 0.00 C ATOM 68 CD PRO A 6 -116.875 -49.384 70.942 1.00 0.00 C ATOM 0 HA PRO A 6 -114.994 -46.955 71.279 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -117.590 -46.618 72.559 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -117.214 -46.324 70.873 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -118.547 -48.642 72.100 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -118.556 -48.120 70.428 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -117.201 -50.372 71.266 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -116.697 -49.443 69.868 1.00 0.00 H new ATOM 76 N LEU A 7 -114.006 -46.816 73.524 1.00 0.00 N ATOM 77 CA LEU A 7 -113.490 -46.474 74.845 1.00 0.00 C ATOM 78 C LEU A 7 -113.935 -45.071 75.246 1.00 0.00 C ATOM 79 O LEU A 7 -114.315 -44.263 74.398 1.00 0.00 O ATOM 80 CB LEU A 7 -111.963 -46.548 74.844 1.00 0.00 C ATOM 81 CG LEU A 7 -111.520 -47.989 75.100 1.00 0.00 C ATOM 82 CD1 LEU A 7 -110.196 -48.252 74.382 1.00 0.00 C ATOM 83 CD2 LEU A 7 -111.335 -48.204 76.604 1.00 0.00 C ATOM 0 H LEU A 7 -113.315 -46.777 72.774 1.00 0.00 H new ATOM 0 HA LEU A 7 -113.886 -47.188 75.567 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -111.573 -46.201 73.887 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -111.556 -45.890 75.612 1.00 0.00 H new ATOM 0 HG LEU A 7 -112.279 -48.675 74.724 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -109.881 -49.279 74.565 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -110.326 -48.098 73.311 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -109.436 -47.567 74.758 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -111.019 -49.231 76.789 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -110.576 -47.518 76.979 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -112.278 -48.017 77.117 1.00 0.00 H new ATOM 95 N LYS A 8 -113.883 -44.788 76.544 1.00 0.00 N ATOM 96 CA LYS A 8 -114.282 -43.479 77.047 1.00 0.00 C ATOM 97 C LYS A 8 -113.618 -43.196 78.391 1.00 0.00 C ATOM 98 O LYS A 8 -113.525 -44.085 79.237 1.00 0.00 O ATOM 99 CB LYS A 8 -115.802 -43.421 77.204 1.00 0.00 C ATOM 100 CG LYS A 8 -116.344 -44.830 77.458 1.00 0.00 C ATOM 101 CD LYS A 8 -117.723 -44.736 78.113 1.00 0.00 C ATOM 102 CE LYS A 8 -117.577 -44.851 79.631 1.00 0.00 C ATOM 103 NZ LYS A 8 -117.013 -46.186 79.977 1.00 0.00 N ATOM 0 H LYS A 8 -113.571 -45.442 77.261 1.00 0.00 H new ATOM 0 HA LYS A 8 -113.962 -42.722 76.330 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -116.068 -42.763 78.031 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -116.255 -43.002 76.306 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -116.412 -45.380 76.519 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -115.661 -45.383 78.102 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -118.197 -43.789 77.853 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -118.370 -45.529 77.738 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -116.925 -44.061 80.005 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -118.547 -44.719 80.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -117.428 -46.517 80.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -117.236 -46.864 79.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -115.981 -46.110 80.082 1.00 0.00 H new HETATM 117 N NH2 A 9 -113.150 -42.003 78.638 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -109.698 -48.755 70.665 1.00 0.00 O HETATM 122 C1 A2G A 10 -110.199 -49.771 69.825 1.00 0.00 C HETATM 123 C2 A2G A 10 -109.811 -49.435 68.384 1.00 0.00 C HETATM 124 N2 A2G A 10 -110.354 -50.436 67.473 1.00 0.00 N HETATM 125 C3 A2G A 10 -108.287 -49.392 68.272 1.00 0.00 C HETATM 126 O3 A2G A 10 -107.919 -48.901 66.991 1.00 0.00 O HETATM 127 C4 A2G A 10 -107.721 -48.469 69.353 1.00 0.00 C HETATM 128 O4 A2G A 10 -108.081 -47.125 69.063 1.00 0.00 O HETATM 129 C5 A2G A 10 -108.293 -48.867 70.715 1.00 0.00 C HETATM 130 C6 A2G A 10 -107.764 -47.921 71.794 1.00 0.00 C HETATM 131 O6 A2G A 10 -106.345 -47.977 71.816 1.00 0.00 O HETATM 132 C7 A2G A 10 -111.263 -50.111 66.559 1.00 0.00 C HETATM 133 O7 A2G A 10 -111.699 -48.969 66.423 1.00 0.00 O HETATM 134 C8 A2G A 10 -111.795 -51.257 65.705 1.00 0.00 C HETATM 0 HO4 A2G A 10 -108.908 -46.898 69.538 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -107.800 -47.929 67.035 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -110.031 -51.401 67.538 1.00 0.00 H new HETATM 0 H8B A2G A 10 -110.971 -51.718 65.160 1.00 0.00 H new HETATM 0 H8A A2G A 10 -112.266 -52.001 66.347 1.00 0.00 H new HETATM 0 H8 A2G A 10 -112.529 -50.873 64.996 1.00 0.00 H new HETATM 0 H6 A2G A 10 -108.165 -48.202 72.768 1.00 0.00 H new HETATM 0 H5 A2G A 10 -107.998 -49.890 70.950 1.00 0.00 H new HETATM 0 H4 A2G A 10 -106.635 -48.559 69.375 1.00 0.00 H new HETATM 0 H3 A2G A 10 -107.886 -50.397 68.405 1.00 0.00 H new HETATM 0 H2 A2G A 10 -110.222 -48.462 68.114 1.00 0.00 H new HETATM 0 H15 A2G A 10 -106.004 -47.370 72.506 1.00 0.00 H new HETATM 0 H14 A2G A 10 -108.096 -46.902 71.594 1.00 0.00 H new