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 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot 109:sc= -1.32! USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 93:sc= 0.0834 USER MOD Single : A 10 A2G O4 : rot 82:sc= 0.114 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0822 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -51.872 -70.987 -43.208 1.00 0.00 C HETATM 2 O ACE A 1 -53.084 -70.847 -43.043 1.00 0.00 O HETATM 3 CH3 ACE A 1 -51.080 -70.008 -44.069 1.00 0.00 C HETATM 0 H1 ACE A 1 -50.306 -69.536 -43.464 1.00 0.00 H new HETATM 0 H2 ACE A 1 -50.617 -70.544 -44.898 1.00 0.00 H new HETATM 0 H3 ACE A 1 -51.751 -69.243 -44.461 1.00 0.00 H new ATOM 7 N PRO A 2 -51.206 -71.968 -42.663 1.00 0.00 N ATOM 8 CA PRO A 2 -51.844 -72.999 -41.801 1.00 0.00 C ATOM 9 C PRO A 2 -52.809 -72.384 -40.792 1.00 0.00 C ATOM 10 O PRO A 2 -52.683 -71.213 -40.432 1.00 0.00 O ATOM 11 CB PRO A 2 -50.667 -73.681 -41.084 1.00 0.00 C ATOM 12 CG PRO A 2 -49.413 -73.011 -41.563 1.00 0.00 C ATOM 13 CD PRO A 2 -49.771 -72.203 -42.809 1.00 0.00 C ATOM 0 HA PRO A 2 -52.444 -73.696 -42.386 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -50.766 -73.585 -40.003 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -50.644 -74.747 -41.309 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -49.006 -72.361 -40.789 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -48.647 -73.751 -41.793 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -49.214 -71.267 -42.854 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -49.545 -72.753 -43.723 1.00 0.00 H new ATOM 21 N THR A 3 -53.772 -73.181 -40.339 1.00 0.00 N ATOM 22 CA THR A 3 -54.753 -72.703 -39.372 1.00 0.00 C ATOM 23 C THR A 3 -54.333 -73.075 -37.953 1.00 0.00 C ATOM 24 O THR A 3 -54.079 -74.243 -37.657 1.00 0.00 O ATOM 25 CB THR A 3 -56.125 -73.310 -39.675 1.00 0.00 C ATOM 26 OG1 THR A 3 -56.008 -74.716 -39.666 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.595 -72.864 -41.061 1.00 0.00 C ATOM 0 H THR A 3 -53.893 -74.153 -40.623 1.00 0.00 H new ATOM 0 HA THR A 3 -54.811 -71.617 -39.449 1.00 0.00 H new ATOM 0 HB THR A 3 -56.844 -72.980 -38.925 1.00 0.00 H new ATOM 0 HG21 THR A 3 -57.572 -73.299 -41.271 1.00 0.00 H new ATOM 0 HG22 THR A 3 -56.668 -71.777 -41.088 1.00 0.00 H new ATOM 0 HG23 THR A 3 -55.880 -73.198 -41.813 1.00 0.00 H new ATOM 34 N THR A 4 -54.261 -72.075 -37.081 1.00 0.00 N ATOM 35 CA THR A 4 -53.869 -72.310 -35.696 1.00 0.00 C ATOM 36 C THR A 4 -55.099 -72.552 -34.826 1.00 0.00 C ATOM 37 O THR A 4 -55.535 -71.667 -34.090 1.00 0.00 O ATOM 38 CB THR A 4 -53.093 -71.105 -35.161 1.00 0.00 C ATOM 39 OG1 THR A 4 -52.717 -71.348 -33.812 1.00 0.00 O ATOM 40 CG2 THR A 4 -53.973 -69.856 -35.231 1.00 0.00 C ATOM 0 H THR A 4 -54.467 -71.102 -37.306 1.00 0.00 H new ATOM 0 HA THR A 4 -53.233 -73.195 -35.663 1.00 0.00 H new ATOM 0 HB THR A 4 -52.199 -70.950 -35.766 1.00 0.00 H new ATOM 0 HG1 THR A 4 -52.218 -70.578 -33.468 1.00 0.00 H new ATOM 0 HG21 THR A 4 -53.419 -68.999 -34.849 1.00 0.00 H new ATOM 0 HG22 THR A 4 -54.260 -69.671 -36.266 1.00 0.00 H new ATOM 0 HG23 THR A 4 -54.868 -70.007 -34.627 1.00 0.00 H new ATOM 48 N THR A 5 -55.653 -73.757 -34.916 1.00 0.00 N ATOM 49 CA THR A 5 -56.833 -74.105 -34.131 1.00 0.00 C ATOM 50 C THR A 5 -56.439 -74.459 -32.701 1.00 0.00 C ATOM 51 O THR A 5 -55.309 -74.870 -32.440 1.00 0.00 O ATOM 52 CB THR A 5 -57.555 -75.292 -34.773 1.00 0.00 C ATOM 53 OG1 THR A 5 -56.617 -76.086 -35.484 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.626 -74.779 -35.736 1.00 0.00 C ATOM 0 H THR A 5 -55.308 -74.504 -35.519 1.00 0.00 H new ATOM 0 HA THR A 5 -57.500 -73.243 -34.109 1.00 0.00 H new ATOM 0 HB THR A 5 -58.027 -75.894 -33.997 1.00 0.00 H new ATOM 0 HG1 THR A 5 -56.473 -76.929 -35.006 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.140 -75.625 -36.193 1.00 0.00 H new ATOM 0 HG22 THR A 5 -59.346 -74.170 -35.189 1.00 0.00 H new ATOM 0 HG23 THR A 5 -58.157 -74.176 -36.514 1.00 0.00 H new ATOM 62 N PRO A 6 -57.351 -74.305 -31.781 1.00 0.00 N ATOM 63 CA PRO A 6 -57.111 -74.604 -30.344 1.00 0.00 C ATOM 64 C PRO A 6 -56.377 -75.929 -30.150 1.00 0.00 C ATOM 65 O PRO A 6 -56.191 -76.690 -31.099 1.00 0.00 O ATOM 66 CB PRO A 6 -58.517 -74.665 -29.724 1.00 0.00 C ATOM 67 CG PRO A 6 -59.496 -74.401 -30.830 1.00 0.00 C ATOM 68 CD PRO A 6 -58.714 -73.827 -32.009 1.00 0.00 C ATOM 0 HA PRO A 6 -56.476 -73.850 -29.879 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -58.698 -75.641 -29.274 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -58.621 -73.924 -28.931 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -60.005 -75.321 -31.119 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -60.265 -73.701 -30.503 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -59.109 -74.180 -32.962 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -58.759 -72.738 -32.028 1.00 0.00 H new ATOM 76 N LEU A 7 -55.965 -76.196 -28.915 1.00 0.00 N ATOM 77 CA LEU A 7 -55.252 -77.432 -28.610 1.00 0.00 C ATOM 78 C LEU A 7 -55.242 -77.686 -27.106 1.00 0.00 C ATOM 79 O LEU A 7 -54.360 -77.209 -26.392 1.00 0.00 O ATOM 80 CB LEU A 7 -53.815 -77.346 -29.125 1.00 0.00 C ATOM 81 CG LEU A 7 -53.193 -76.019 -28.687 1.00 0.00 C ATOM 82 CD1 LEU A 7 -51.832 -76.281 -28.040 1.00 0.00 C ATOM 83 CD2 LEU A 7 -53.010 -75.115 -29.909 1.00 0.00 C ATOM 0 H LEU A 7 -56.111 -75.580 -28.115 1.00 0.00 H new ATOM 0 HA LEU A 7 -55.765 -78.258 -29.103 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -53.229 -78.180 -28.738 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -53.802 -77.424 -30.212 1.00 0.00 H new ATOM 0 HG LEU A 7 -53.849 -75.531 -27.967 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -51.389 -75.335 -27.728 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -51.961 -76.926 -27.171 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -51.175 -76.769 -28.760 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -52.567 -74.169 -29.599 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -52.354 -75.604 -30.629 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -53.979 -74.927 -30.371 1.00 0.00 H new ATOM 95 N LYS A 8 -56.228 -78.441 -26.632 1.00 0.00 N ATOM 96 CA LYS A 8 -56.323 -78.752 -25.210 1.00 0.00 C ATOM 97 C LYS A 8 -57.103 -80.045 -24.995 1.00 0.00 C ATOM 98 O LYS A 8 -57.281 -80.482 -23.858 1.00 0.00 O ATOM 99 CB LYS A 8 -57.017 -77.606 -24.471 1.00 0.00 C ATOM 100 CG LYS A 8 -55.987 -76.535 -24.105 1.00 0.00 C ATOM 101 CD LYS A 8 -56.154 -75.328 -25.029 1.00 0.00 C ATOM 102 CE LYS A 8 -57.272 -74.429 -24.498 1.00 0.00 C ATOM 103 NZ LYS A 8 -57.422 -73.244 -25.389 1.00 0.00 N ATOM 0 H LYS A 8 -56.967 -78.846 -27.206 1.00 0.00 H new ATOM 0 HA LYS A 8 -55.315 -78.880 -24.817 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -57.798 -77.175 -25.098 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -57.502 -77.981 -23.570 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -56.116 -76.231 -23.066 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -54.979 -76.939 -24.196 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -55.220 -74.769 -25.087 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -56.390 -75.660 -26.040 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -58.209 -74.984 -24.453 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -57.043 -74.107 -23.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -58.182 -72.632 -25.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -56.529 -72.711 -25.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -57.659 -73.561 -26.351 1.00 0.00 H new HETATM 117 N NH2 A 9 -57.581 -80.686 -26.026 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -58.085 -75.036 -38.652 1.00 0.00 O HETATM 122 C1 A2G A 10 -56.691 -75.215 -38.538 1.00 0.00 C HETATM 123 C2 A2G A 10 -56.409 -76.715 -38.432 1.00 0.00 C HETATM 124 N2 A2G A 10 -54.979 -76.946 -38.260 1.00 0.00 N HETATM 125 C3 A2G A 10 -56.905 -77.410 -39.702 1.00 0.00 C HETATM 126 O3 A2G A 10 -56.818 -78.817 -39.536 1.00 0.00 O HETATM 127 C4 A2G A 10 -58.361 -77.016 -39.962 1.00 0.00 C HETATM 128 O4 A2G A 10 -59.192 -77.589 -38.964 1.00 0.00 O HETATM 129 C5 A2G A 10 -58.492 -75.492 -39.923 1.00 0.00 C HETATM 130 C6 A2G A 10 -59.953 -75.094 -40.142 1.00 0.00 C HETATM 131 O6 A2G A 10 -60.634 -76.143 -40.815 1.00 0.00 O HETATM 132 C7 A2G A 10 -54.501 -77.498 -37.150 1.00 0.00 C HETATM 133 O7 A2G A 10 -55.218 -77.844 -36.211 1.00 0.00 O HETATM 134 C8 A2G A 10 -52.985 -77.631 -37.064 1.00 0.00 C HETATM 0 HO4 A2G A 10 -59.170 -77.030 -38.159 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -57.673 -79.161 -39.203 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -54.335 -76.679 -39.005 1.00 0.00 H new HETATM 0 H8B A2G A 10 -52.627 -78.251 -37.886 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.529 -76.643 -37.129 1.00 0.00 H new HETATM 0 H8 A2G A 10 -52.714 -78.094 -36.115 1.00 0.00 H new HETATM 0 H6 A2G A 10 -60.007 -74.176 -40.728 1.00 0.00 H new HETATM 0 H5 A2G A 10 -57.873 -75.052 -40.704 1.00 0.00 H new HETATM 0 H4 A2G A 10 -58.667 -77.381 -40.942 1.00 0.00 H new HETATM 0 H3 A2G A 10 -56.289 -77.105 -40.548 1.00 0.00 H new HETATM 0 H2 A2G A 10 -56.932 -77.123 -37.567 1.00 0.00 H new HETATM 0 H15 A2G A 10 -61.570 -75.889 -40.954 1.00 0.00 H new HETATM 0 H14 A2G A 10 -60.433 -74.890 -39.185 1.00 0.00 H new