USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 103 hydrogens (47 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 A2G O3 : rot 91:sc= 0.0431 USER MOD Single : A 10 A2G O4 : rot -166:sc= 0.369 USER MOD Single : A 10 A2G O6 : rot 180:sc= 0.23 USER MOD Single : A 11 A2G O3 : rot 96:sc= 0.0594 USER MOD Single : A 11 A2G O4 : rot 132:sc= 0.553 USER MOD Single : A 11 A2G O6 : rot 31:sc= 0.94 USER MOD Single : A 12 A2G O3 : rot 99:sc= 0.0556 USER MOD Single : A 12 A2G O4 : rot 82:sc= 0.0644 USER MOD Single : A 12 A2G O6 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -65.654 -70.475 -33.427 1.00 0.00 C HETATM 2 O ACE A 1 -66.517 -71.222 -32.967 1.00 0.00 O HETATM 3 CH3 ACE A 1 -64.679 -69.745 -32.509 1.00 0.00 C HETATM 0 H1 ACE A 1 -63.659 -70.040 -32.753 1.00 0.00 H new HETATM 0 H2 ACE A 1 -64.788 -68.669 -32.645 1.00 0.00 H new HETATM 0 H3 ACE A 1 -64.893 -70.003 -31.472 1.00 0.00 H new ATOM 7 N PRO A 2 -65.528 -70.268 -34.709 1.00 0.00 N ATOM 8 CA PRO A 2 -66.407 -70.908 -35.724 1.00 0.00 C ATOM 9 C PRO A 2 -66.617 -72.395 -35.443 1.00 0.00 C ATOM 10 O PRO A 2 -65.951 -72.973 -34.584 1.00 0.00 O ATOM 11 CB PRO A 2 -65.667 -70.706 -37.057 1.00 0.00 C ATOM 12 CG PRO A 2 -64.400 -69.964 -36.746 1.00 0.00 C ATOM 13 CD PRO A 2 -64.532 -69.399 -35.333 1.00 0.00 C ATOM 0 HA PRO A 2 -67.405 -70.469 -35.724 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -65.447 -71.665 -37.526 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -66.282 -70.142 -37.758 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -63.540 -70.630 -36.814 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -64.239 -69.162 -37.466 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -63.582 -69.429 -34.799 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -64.858 -68.359 -35.346 1.00 0.00 H new ATOM 21 N THR A 3 -67.547 -73.004 -36.170 1.00 0.00 N ATOM 22 CA THR A 3 -67.836 -74.421 -35.989 1.00 0.00 C ATOM 23 C THR A 3 -67.023 -75.264 -36.968 1.00 0.00 C ATOM 24 O THR A 3 -66.139 -74.753 -37.656 1.00 0.00 O ATOM 25 CB THR A 3 -69.328 -74.682 -36.207 1.00 0.00 C ATOM 26 OG1 THR A 3 -69.686 -74.211 -37.487 1.00 0.00 O ATOM 27 CG2 THR A 3 -70.145 -73.928 -35.156 1.00 0.00 C ATOM 0 H THR A 3 -68.110 -72.543 -36.885 1.00 0.00 H new ATOM 0 HA THR A 3 -67.562 -74.700 -34.972 1.00 0.00 H new ATOM 0 HB THR A 3 -69.528 -75.750 -36.123 1.00 0.00 H new ATOM 0 HG21 THR A 3 -71.206 -74.117 -35.316 1.00 0.00 H new ATOM 0 HG22 THR A 3 -69.861 -74.270 -34.161 1.00 0.00 H new ATOM 0 HG23 THR A 3 -69.950 -72.859 -35.242 1.00 0.00 H new ATOM 34 N THR A 4 -67.329 -76.556 -37.025 1.00 0.00 N ATOM 35 CA THR A 4 -66.621 -77.459 -37.925 1.00 0.00 C ATOM 36 C THR A 4 -67.593 -78.436 -38.577 1.00 0.00 C ATOM 37 O THR A 4 -68.793 -78.410 -38.302 1.00 0.00 O ATOM 38 CB THR A 4 -65.554 -78.238 -37.151 1.00 0.00 C ATOM 39 OG1 THR A 4 -66.178 -78.912 -36.080 1.00 0.00 O ATOM 40 CG2 THR A 4 -64.514 -77.270 -36.586 1.00 0.00 C ATOM 0 H THR A 4 -68.057 -76.999 -36.464 1.00 0.00 H new ATOM 0 HA THR A 4 -66.143 -76.865 -38.704 1.00 0.00 H new ATOM 0 HB THR A 4 -65.063 -78.948 -37.817 1.00 0.00 H new ATOM 0 HG21 THR A 4 -63.757 -77.829 -36.036 1.00 0.00 H new ATOM 0 HG22 THR A 4 -64.041 -76.726 -37.404 1.00 0.00 H new ATOM 0 HG23 THR A 4 -65.002 -76.563 -35.915 1.00 0.00 H new ATOM 47 N THR A 5 -67.068 -79.297 -39.443 1.00 0.00 N ATOM 48 CA THR A 5 -67.899 -80.280 -40.128 1.00 0.00 C ATOM 49 C THR A 5 -67.126 -81.577 -40.347 1.00 0.00 C ATOM 50 O THR A 5 -65.896 -81.593 -40.311 1.00 0.00 O ATOM 51 CB THR A 5 -68.362 -79.725 -41.476 1.00 0.00 C ATOM 52 OG1 THR A 5 -67.275 -79.066 -42.087 1.00 0.00 O ATOM 53 CG2 THR A 5 -69.493 -78.717 -41.262 1.00 0.00 C ATOM 0 H THR A 5 -66.078 -79.334 -39.686 1.00 0.00 H new ATOM 0 HA THR A 5 -68.768 -80.490 -39.505 1.00 0.00 H new ATOM 0 HB THR A 5 -68.719 -80.541 -42.104 1.00 0.00 H new ATOM 0 HG21 THR A 5 -69.818 -78.325 -42.226 1.00 0.00 H new ATOM 0 HG22 THR A 5 -70.331 -79.210 -40.769 1.00 0.00 H new ATOM 0 HG23 THR A 5 -69.136 -77.897 -40.639 1.00 0.00 H new ATOM 60 N PRO A 6 -67.827 -82.653 -40.572 1.00 0.00 N ATOM 61 CA PRO A 6 -67.212 -83.988 -40.808 1.00 0.00 C ATOM 62 C PRO A 6 -66.616 -84.102 -42.208 1.00 0.00 C ATOM 63 O PRO A 6 -67.335 -84.045 -43.206 1.00 0.00 O ATOM 64 CB PRO A 6 -68.370 -84.983 -40.625 1.00 0.00 C ATOM 65 CG PRO A 6 -69.591 -84.176 -40.290 1.00 0.00 C ATOM 66 CD PRO A 6 -69.287 -82.719 -40.626 1.00 0.00 C ATOM 0 HA PRO A 6 -66.384 -84.175 -40.125 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -68.528 -85.563 -41.534 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -68.146 -85.693 -39.829 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -70.451 -84.529 -40.859 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -69.842 -84.281 -39.235 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -69.665 -82.447 -41.612 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -69.746 -82.038 -39.910 1.00 0.00 H new ATOM 74 N LEU A 7 -65.299 -84.264 -42.273 1.00 0.00 N ATOM 75 CA LEU A 7 -64.616 -84.386 -43.557 1.00 0.00 C ATOM 76 C LEU A 7 -65.074 -85.642 -44.290 1.00 0.00 C ATOM 77 O LEU A 7 -66.144 -86.183 -44.006 1.00 0.00 O ATOM 78 CB LEU A 7 -63.103 -84.443 -43.340 1.00 0.00 C ATOM 79 CG LEU A 7 -62.672 -83.283 -42.441 1.00 0.00 C ATOM 80 CD1 LEU A 7 -62.334 -83.815 -41.047 1.00 0.00 C ATOM 81 CD2 LEU A 7 -61.436 -82.607 -43.040 1.00 0.00 C ATOM 0 H LEU A 7 -64.686 -84.314 -41.459 1.00 0.00 H new ATOM 0 HA LEU A 7 -64.863 -83.515 -44.163 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -62.826 -85.393 -42.883 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -62.585 -84.387 -44.298 1.00 0.00 H new ATOM 0 HG LEU A 7 -63.484 -82.560 -42.367 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -62.027 -82.988 -40.407 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -63.212 -84.298 -40.619 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -61.522 -84.538 -41.121 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -61.128 -81.780 -42.400 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -60.625 -83.331 -43.113 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -61.674 -82.228 -44.034 1.00 0.00 H new ATOM 93 N LYS A 8 -64.259 -86.101 -45.233 1.00 0.00 N ATOM 94 CA LYS A 8 -64.591 -87.295 -46.002 1.00 0.00 C ATOM 95 C LYS A 8 -63.340 -87.883 -46.646 1.00 0.00 C ATOM 96 O LYS A 8 -62.308 -87.216 -46.724 1.00 0.00 O ATOM 97 CB LYS A 8 -65.611 -86.950 -47.089 1.00 0.00 C ATOM 98 CG LYS A 8 -65.402 -85.505 -47.546 1.00 0.00 C ATOM 99 CD LYS A 8 -65.931 -85.339 -48.972 1.00 0.00 C ATOM 100 CE LYS A 8 -66.350 -83.885 -49.195 1.00 0.00 C ATOM 101 NZ LYS A 8 -67.744 -83.689 -48.705 1.00 0.00 N ATOM 0 H LYS A 8 -63.370 -85.668 -45.482 1.00 0.00 H new ATOM 0 HA LYS A 8 -65.018 -88.033 -45.323 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -65.501 -87.629 -47.934 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -66.623 -87.079 -46.706 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -65.919 -84.821 -46.873 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -64.343 -85.250 -47.508 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -65.162 -85.621 -49.691 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -66.780 -86.002 -49.136 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -65.670 -83.215 -48.669 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -66.287 -83.635 -50.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -68.029 -82.700 -48.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -68.387 -84.319 -49.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -67.790 -83.911 -47.690 1.00 0.00 H new HETATM 115 N NH2 A 9 -63.369 -89.101 -47.114 1.00 0.00 N TER 118 NH2 A 9 HETATM 119 O A2G A 10 -71.498 -75.600 -37.975 1.00 0.00 O HETATM 120 C1 A2G A 10 -70.180 -75.236 -38.321 1.00 0.00 C HETATM 121 C2 A2G A 10 -70.188 -74.719 -39.760 1.00 0.00 C HETATM 122 N2 A2G A 10 -68.840 -74.336 -40.163 1.00 0.00 N HETATM 123 C3 A2G A 10 -71.129 -73.517 -39.856 1.00 0.00 C HETATM 124 O3 A2G A 10 -71.242 -73.112 -41.213 1.00 0.00 O HETATM 125 C4 A2G A 10 -72.509 -73.905 -39.324 1.00 0.00 C HETATM 126 O4 A2G A 10 -73.094 -74.873 -40.182 1.00 0.00 O HETATM 127 C5 A2G A 10 -72.366 -74.490 -37.917 1.00 0.00 C HETATM 128 C6 A2G A 10 -73.732 -74.962 -37.412 1.00 0.00 C HETATM 129 O6 A2G A 10 -74.757 -74.316 -38.151 1.00 0.00 O HETATM 130 C7 A2G A 10 -68.202 -74.985 -41.132 1.00 0.00 C HETATM 131 O7 A2G A 10 -68.696 -75.933 -41.742 1.00 0.00 O HETATM 132 C8 A2G A 10 -66.790 -74.503 -41.447 1.00 0.00 C HETATM 0 HO4 A2G A 10 -74.048 -74.959 -39.976 1.00 0.00 H new HETATM 0 HO3 A2G A 10 -71.999 -73.574 -41.630 1.00 0.00 H new HETATM 0 HN2 A2G A 10 -68.379 -73.557 -39.693 1.00 0.00 H new HETATM 0 H8B A2G A 10 -66.823 -73.458 -41.756 1.00 0.00 H new HETATM 0 H8A A2G A 10 -66.166 -74.600 -40.559 1.00 0.00 H new HETATM 0 H8 A2G A 10 -66.371 -75.106 -42.252 1.00 0.00 H new HETATM 0 H6 A2G A 10 -73.837 -74.737 -36.351 1.00 0.00 H new HETATM 0 H5 A2G A 10 -71.971 -73.729 -37.244 1.00 0.00 H new HETATM 0 H4 A2G A 10 -73.146 -73.021 -39.288 1.00 0.00 H new HETATM 0 H3 A2G A 10 -70.729 -72.695 -39.263 1.00 0.00 H new HETATM 0 H2 A2G A 10 -70.537 -75.507 -40.428 1.00 0.00 H new HETATM 0 H15 A2G A 10 -75.632 -74.619 -37.830 1.00 0.00 H new HETATM 0 H14 A2G A 10 -73.818 -76.043 -37.519 1.00 0.00 H new HETATM 147 O A2G A 11 -64.880 -80.852 -36.041 1.00 0.00 O HETATM 148 C1 A2G A 11 -66.166 -80.313 -36.245 1.00 0.00 C HETATM 149 C2 A2G A 11 -67.112 -80.924 -35.209 1.00 0.00 C HETATM 150 N2 A2G A 11 -68.459 -80.395 -35.386 1.00 0.00 N HETATM 151 C3 A2G A 11 -66.599 -80.598 -33.805 1.00 0.00 C HETATM 152 O3 A2G A 11 -67.395 -81.271 -32.842 1.00 0.00 O HETATM 153 C4 A2G A 11 -65.144 -81.054 -33.674 1.00 0.00 C HETATM 154 O4 A2G A 11 -65.084 -82.471 -33.744 1.00 0.00 O HETATM 155 C5 A2G A 11 -64.316 -80.452 -34.810 1.00 0.00 C HETATM 156 C6 A2G A 11 -62.880 -80.974 -34.736 1.00 0.00 C HETATM 157 O6 A2G A 11 -62.820 -82.277 -35.295 1.00 0.00 O HETATM 158 C7 A2G A 11 -69.498 -81.205 -35.564 1.00 0.00 C HETATM 159 O7 A2G A 11 -69.393 -82.431 -35.593 1.00 0.00 O HETATM 160 C8 A2G A 11 -70.868 -80.537 -35.627 1.00 0.00 C HETATM 0 HO4 A2G A 11 -64.380 -82.738 -34.371 1.00 0.00 H new HETATM 0 HO3 A2G A 11 -66.957 -82.109 -32.583 1.00 0.00 H new HETATM 0 HN2 A2G A 11 -68.607 -79.386 -35.373 1.00 0.00 H new HETATM 0 H8B A2G A 11 -71.057 -80.006 -34.694 1.00 0.00 H new HETATM 0 H8A A2G A 11 -70.891 -79.831 -36.457 1.00 0.00 H new HETATM 0 H8 A2G A 11 -71.636 -81.296 -35.774 1.00 0.00 H new HETATM 0 H6 A2G A 11 -62.543 -80.996 -33.700 1.00 0.00 H new HETATM 0 H5 A2G A 11 -64.314 -79.365 -34.724 1.00 0.00 H new HETATM 0 H4 A2G A 11 -64.744 -80.720 -32.717 1.00 0.00 H new HETATM 0 H3 A2G A 11 -66.658 -79.523 -33.637 1.00 0.00 H new HETATM 0 H2 A2G A 11 -67.145 -82.005 -35.341 1.00 0.00 H new HETATM 0 H15 A2G A 11 -63.496 -82.362 -36.000 1.00 0.00 H new HETATM 0 H14 A2G A 11 -62.210 -80.304 -35.275 1.00 0.00 H new HETATM 175 O A2G A 12 -67.459 -79.838 -44.285 1.00 0.00 O HETATM 176 C1 A2G A 12 -66.677 -79.831 -43.111 1.00 0.00 C HETATM 177 C2 A2G A 12 -65.312 -79.218 -43.443 1.00 0.00 C HETATM 178 N2 A2G A 12 -64.482 -79.169 -42.246 1.00 0.00 N HETATM 179 C3 A2G A 12 -65.504 -77.806 -44.006 1.00 0.00 C HETATM 180 O3 A2G A 12 -64.255 -77.306 -44.461 1.00 0.00 O HETATM 181 C4 A2G A 12 -66.488 -77.849 -45.176 1.00 0.00 C HETATM 182 O4 A2G A 12 -65.911 -78.570 -46.255 1.00 0.00 O HETATM 183 C5 A2G A 12 -67.777 -78.541 -44.732 1.00 0.00 C HETATM 184 C6 A2G A 12 -68.738 -78.653 -45.918 1.00 0.00 C HETATM 185 O6 A2G A 12 -70.074 -78.723 -45.441 1.00 0.00 O HETATM 186 C7 A2G A 12 -63.278 -79.734 -42.221 1.00 0.00 C HETATM 187 O7 A2G A 12 -62.795 -80.322 -43.188 1.00 0.00 O HETATM 188 C8 A2G A 12 -62.537 -79.680 -40.889 1.00 0.00 C HETATM 0 HO4 A2G A 12 -66.020 -79.532 -46.101 1.00 0.00 H new HETATM 0 HO3 A2G A 12 -64.188 -77.426 -45.431 1.00 0.00 H new HETATM 0 HN2 A2G A 12 -64.830 -78.694 -41.413 1.00 0.00 H new HETATM 0 H8B A2G A 12 -62.387 -78.640 -40.598 1.00 0.00 H new HETATM 0 H8A A2G A 12 -63.124 -80.190 -40.125 1.00 0.00 H new HETATM 0 H8 A2G A 12 -61.569 -80.171 -40.991 1.00 0.00 H new HETATM 0 H6 A2G A 12 -68.504 -79.540 -46.507 1.00 0.00 H new HETATM 0 H5 A2G A 12 -68.247 -77.964 -43.935 1.00 0.00 H new HETATM 0 H4 A2G A 12 -66.713 -76.832 -45.498 1.00 0.00 H new HETATM 0 H3 A2G A 12 -65.897 -77.156 -43.225 1.00 0.00 H new HETATM 0 H2 A2G A 12 -64.815 -79.837 -44.190 1.00 0.00 H new HETATM 0 H15 A2G A 12 -70.689 -78.793 -46.201 1.00 0.00 H new HETATM 0 H14 A2G A 12 -68.621 -77.793 -46.577 1.00 0.00 H new