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 180:sc= -0.0171 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 89:sc= 0.0856 USER MOD Single : A 10 A2G O4 : rot 89:sc= 0.101 USER MOD Single : A 10 A2G O6 : rot 180:sc= -0.0729 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -53.784 -72.242 -42.490 1.00 0.00 C HETATM 2 O ACE A 1 -53.859 -73.059 -41.572 1.00 0.00 O HETATM 3 CH3 ACE A 1 -53.331 -72.667 -43.882 1.00 0.00 C HETATM 0 H1 ACE A 1 -54.122 -72.457 -44.602 1.00 0.00 H new HETATM 0 H2 ACE A 1 -52.434 -72.113 -44.157 1.00 0.00 H new HETATM 0 H3 ACE A 1 -53.113 -73.735 -43.883 1.00 0.00 H new ATOM 7 N PRO A 2 -54.085 -70.983 -42.323 1.00 0.00 N ATOM 8 CA PRO A 2 -54.543 -70.424 -41.023 1.00 0.00 C ATOM 9 C PRO A 2 -55.585 -71.316 -40.352 1.00 0.00 C ATOM 10 O PRO A 2 -56.787 -71.121 -40.528 1.00 0.00 O ATOM 11 CB PRO A 2 -55.145 -69.057 -41.383 1.00 0.00 C ATOM 12 CG PRO A 2 -55.010 -68.896 -42.869 1.00 0.00 C ATOM 13 CD PRO A 2 -54.023 -69.953 -43.358 1.00 0.00 C ATOM 0 HA PRO A 2 -53.724 -70.349 -40.308 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -56.192 -69.005 -41.083 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -54.623 -68.256 -40.859 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -55.977 -69.019 -43.357 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -54.654 -67.896 -43.115 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -54.308 -70.347 -44.334 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -53.017 -69.546 -43.460 1.00 0.00 H new ATOM 21 N THR A 3 -55.114 -72.292 -39.583 1.00 0.00 N ATOM 22 CA THR A 3 -56.015 -73.206 -38.890 1.00 0.00 C ATOM 23 C THR A 3 -55.445 -73.588 -37.528 1.00 0.00 C ATOM 24 O THR A 3 -55.698 -74.682 -37.023 1.00 0.00 O ATOM 25 CB THR A 3 -56.227 -74.468 -39.729 1.00 0.00 C ATOM 26 OG1 THR A 3 -54.973 -75.072 -39.958 1.00 0.00 O ATOM 27 CG2 THR A 3 -56.849 -74.097 -41.075 1.00 0.00 C ATOM 0 H THR A 3 -54.122 -72.470 -39.425 1.00 0.00 H new ATOM 0 HA THR A 3 -56.971 -72.703 -38.744 1.00 0.00 H new ATOM 0 HB THR A 3 -56.891 -75.152 -39.200 1.00 0.00 H new ATOM 0 HG21 THR A 3 -56.998 -74.999 -41.668 1.00 0.00 H new ATOM 0 HG22 THR A 3 -57.810 -73.609 -40.910 1.00 0.00 H new ATOM 0 HG23 THR A 3 -56.184 -73.418 -41.608 1.00 0.00 H new ATOM 34 N THR A 4 -54.676 -72.679 -36.937 1.00 0.00 N ATOM 35 CA THR A 4 -54.076 -72.932 -35.632 1.00 0.00 C ATOM 36 C THR A 4 -54.999 -72.452 -34.516 1.00 0.00 C ATOM 37 O THR A 4 -55.182 -71.250 -34.324 1.00 0.00 O ATOM 38 CB THR A 4 -52.729 -72.213 -35.528 1.00 0.00 C ATOM 39 OG1 THR A 4 -51.978 -72.447 -36.711 1.00 0.00 O ATOM 40 CG2 THR A 4 -51.958 -72.743 -34.318 1.00 0.00 C ATOM 0 H THR A 4 -54.455 -71.767 -37.337 1.00 0.00 H new ATOM 0 HA THR A 4 -53.923 -74.006 -35.525 1.00 0.00 H new ATOM 0 HB THR A 4 -52.895 -71.142 -35.408 1.00 0.00 H new ATOM 0 HG1 THR A 4 -51.116 -71.986 -36.647 1.00 0.00 H new ATOM 0 HG21 THR A 4 -50.999 -72.230 -34.245 1.00 0.00 H new ATOM 0 HG22 THR A 4 -52.536 -72.563 -33.411 1.00 0.00 H new ATOM 0 HG23 THR A 4 -51.789 -73.814 -34.434 1.00 0.00 H new ATOM 48 N THR A 5 -55.576 -73.399 -33.784 1.00 0.00 N ATOM 49 CA THR A 5 -56.479 -73.060 -32.690 1.00 0.00 C ATOM 50 C THR A 5 -56.610 -74.231 -31.721 1.00 0.00 C ATOM 51 O THR A 5 -57.661 -74.868 -31.637 1.00 0.00 O ATOM 52 CB THR A 5 -57.859 -72.697 -33.244 1.00 0.00 C ATOM 53 OG1 THR A 5 -57.928 -73.064 -34.614 1.00 0.00 O ATOM 54 CG2 THR A 5 -58.085 -71.191 -33.105 1.00 0.00 C ATOM 0 H THR A 5 -55.436 -74.399 -33.926 1.00 0.00 H new ATOM 0 HA THR A 5 -56.066 -72.205 -32.155 1.00 0.00 H new ATOM 0 HB THR A 5 -58.628 -73.231 -32.686 1.00 0.00 H new ATOM 0 HG1 THR A 5 -58.811 -72.834 -34.970 1.00 0.00 H new ATOM 0 HG21 THR A 5 -59.068 -70.933 -33.500 1.00 0.00 H new ATOM 0 HG22 THR A 5 -58.031 -70.911 -32.053 1.00 0.00 H new ATOM 0 HG23 THR A 5 -57.317 -70.655 -33.663 1.00 0.00 H new ATOM 62 N PRO A 6 -55.565 -74.522 -30.998 1.00 0.00 N ATOM 63 CA PRO A 6 -55.542 -75.640 -30.018 1.00 0.00 C ATOM 64 C PRO A 6 -56.808 -75.681 -29.166 1.00 0.00 C ATOM 65 O PRO A 6 -57.411 -74.646 -28.883 1.00 0.00 O ATOM 66 CB PRO A 6 -54.307 -75.363 -29.145 1.00 0.00 C ATOM 67 CG PRO A 6 -53.682 -74.098 -29.659 1.00 0.00 C ATOM 68 CD PRO A 6 -54.287 -73.812 -31.032 1.00 0.00 C ATOM 0 HA PRO A 6 -55.498 -76.608 -30.517 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -54.591 -75.255 -28.098 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -53.602 -76.192 -29.200 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -53.874 -73.271 -28.976 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -52.600 -74.207 -29.732 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -54.426 -72.743 -31.194 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -53.647 -74.176 -31.836 1.00 0.00 H new ATOM 76 N LEU A 7 -57.206 -76.884 -28.764 1.00 0.00 N ATOM 77 CA LEU A 7 -58.402 -77.048 -27.946 1.00 0.00 C ATOM 78 C LEU A 7 -58.125 -76.637 -26.503 1.00 0.00 C ATOM 79 O LEU A 7 -59.020 -76.172 -25.796 1.00 0.00 O ATOM 80 CB LEU A 7 -58.866 -78.505 -27.983 1.00 0.00 C ATOM 81 CG LEU A 7 -59.719 -78.737 -29.231 1.00 0.00 C ATOM 82 CD1 LEU A 7 -59.564 -80.187 -29.693 1.00 0.00 C ATOM 83 CD2 LEU A 7 -61.188 -78.462 -28.901 1.00 0.00 C ATOM 0 H LEU A 7 -56.722 -77.753 -28.989 1.00 0.00 H new ATOM 0 HA LEU A 7 -59.186 -76.408 -28.351 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -58.004 -79.172 -27.989 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -59.442 -78.737 -27.087 1.00 0.00 H new ATOM 0 HG LEU A 7 -59.392 -78.066 -30.025 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -60.172 -80.352 -30.582 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -58.518 -80.385 -29.927 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -59.892 -80.859 -28.900 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.798 -78.627 -29.789 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -61.515 -79.134 -28.107 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.300 -77.429 -28.571 1.00 0.00 H new ATOM 95 N LYS A 8 -56.880 -76.812 -26.072 1.00 0.00 N ATOM 96 CA LYS A 8 -56.497 -76.456 -24.710 1.00 0.00 C ATOM 97 C LYS A 8 -56.175 -74.969 -24.616 1.00 0.00 C ATOM 98 O LYS A 8 -56.103 -74.416 -23.518 1.00 0.00 O ATOM 99 CB LYS A 8 -55.275 -77.272 -24.282 1.00 0.00 C ATOM 100 CG LYS A 8 -54.342 -77.463 -25.479 1.00 0.00 C ATOM 101 CD LYS A 8 -54.676 -78.780 -26.182 1.00 0.00 C ATOM 102 CE LYS A 8 -53.967 -79.934 -25.472 1.00 0.00 C ATOM 103 NZ LYS A 8 -54.806 -81.161 -25.559 1.00 0.00 N ATOM 0 H LYS A 8 -56.125 -77.195 -26.640 1.00 0.00 H new ATOM 0 HA LYS A 8 -57.333 -76.678 -24.047 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -54.749 -76.762 -23.475 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -55.589 -78.241 -23.895 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -54.450 -76.630 -26.174 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -53.304 -77.469 -25.147 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -55.754 -78.944 -26.177 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -54.365 -78.736 -27.226 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -52.994 -80.113 -25.929 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -53.787 -79.677 -24.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -54.324 -81.946 -25.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -55.725 -80.986 -25.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -54.956 -81.409 -26.558 1.00 0.00 H new HETATM 117 N NH2 A 9 -55.976 -74.283 -25.708 1.00 0.00 N TER 120 NH2 A 9 HETATM 121 O A2G A 10 -55.769 -77.227 -40.365 1.00 0.00 O HETATM 122 C1 A2G A 10 -55.026 -76.403 -39.496 1.00 0.00 C HETATM 123 C2 A2G A 10 -53.596 -76.944 -39.430 1.00 0.00 C HETATM 124 N2 A2G A 10 -52.802 -76.150 -38.500 1.00 0.00 N HETATM 125 C3 A2G A 10 -52.976 -76.895 -40.827 1.00 0.00 C HETATM 126 O3 A2G A 10 -51.723 -77.563 -40.814 1.00 0.00 O HETATM 127 C4 A2G A 10 -53.910 -77.583 -41.825 1.00 0.00 C HETATM 128 O4 A2G A 10 -53.940 -78.979 -41.559 1.00 0.00 O HETATM 129 C5 A2G A 10 -55.321 -77.007 -41.683 1.00 0.00 C HETATM 130 C6 A2G A 10 -56.269 -77.720 -42.650 1.00 0.00 C HETATM 131 O6 A2G A 10 -55.523 -78.265 -43.729 1.00 0.00 O HETATM 132 C7 A2G A 10 -52.276 -76.694 -37.408 1.00 0.00 C HETATM 133 O7 A2G A 10 -52.420 -77.881 -37.113 1.00 0.00 O HETATM 134 C8 A2G A 10 -51.482 -75.757 -36.504 1.00 0.00 C HETATM 0 HO4 A2G A 10 -54.644 -79.172 -40.905 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -51.857 -78.513 -41.013 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -52.648 -75.160 -38.691 1.00 0.00 H new HETATM 0 H8B A2G A 10 -50.646 -75.335 -37.062 1.00 0.00 H new HETATM 0 H8A A2G A 10 -52.129 -74.952 -36.156 1.00 0.00 H new HETATM 0 H8 A2G A 10 -51.103 -76.313 -35.647 1.00 0.00 H new HETATM 0 H6 A2G A 10 -57.015 -77.020 -43.027 1.00 0.00 H new HETATM 0 H5 A2G A 10 -55.304 -75.941 -41.908 1.00 0.00 H new HETATM 0 H4 A2G A 10 -53.548 -77.413 -42.839 1.00 0.00 H new HETATM 0 H3 A2G A 10 -52.830 -75.856 -41.122 1.00 0.00 H new HETATM 0 H2 A2G A 10 -53.613 -77.975 -39.077 1.00 0.00 H new HETATM 0 H15 A2G A 10 -56.130 -78.723 -44.348 1.00 0.00 H new HETATM 0 H14 A2G A 10 -56.808 -78.512 -42.130 1.00 0.00 H new