USER MOD reduce.3.24.130724 H: found=0, std=0, add=86, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 90 hydrogens (33 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 5 THR OG1 : rot 180:sc= -0.797 USER MOD Single : A 8 LYS NZ :NH3+ 148:sc= -0.0598 (180deg=-0.636) USER MOD Single : A 10 A2G O3 : rot 86:sc= 0.0525 USER MOD Single : A 10 A2G O4 : rot 89:sc= 0.0646 USER MOD Single : A 10 A2G O6 : rot 180:sc=-0.00524 USER MOD Single : A 11 A2G O3 : rot 87:sc= 0.0537 USER MOD Single : A 11 A2G O4 : rot 146:sc= -1.78! USER MOD Single : A 11 A2G O6 : rot 180:sc= 0.854 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -0.949 -53.324 -19.634 1.00 0.00 C HETATM 2 O ACE A 1 -0.209 -53.350 -18.649 1.00 0.00 O HETATM 3 CH3 ACE A 1 -2.283 -52.588 -19.590 1.00 0.00 C HETATM 0 H1 ACE A 1 -2.292 -51.805 -20.348 1.00 0.00 H new HETATM 0 H2 ACE A 1 -3.093 -53.291 -19.785 1.00 0.00 H new HETATM 0 H3 ACE A 1 -2.420 -52.141 -18.605 1.00 0.00 H new ATOM 7 N PRO A 2 -0.634 -53.917 -20.753 1.00 0.00 N ATOM 8 CA PRO A 2 0.633 -54.673 -20.943 1.00 0.00 C ATOM 9 C PRO A 2 1.836 -53.920 -20.382 1.00 0.00 C ATOM 10 O PRO A 2 1.712 -52.784 -19.926 1.00 0.00 O ATOM 11 CB PRO A 2 0.755 -54.840 -22.466 1.00 0.00 C ATOM 12 CG PRO A 2 -0.441 -54.171 -23.079 1.00 0.00 C ATOM 13 CD PRO A 2 -1.455 -53.932 -21.963 1.00 0.00 C ATOM 0 HA PRO A 2 0.616 -55.626 -20.414 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.678 -54.389 -22.831 1.00 0.00 H new ATOM 0 HB3 PRO A 2 0.787 -55.895 -22.737 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.156 -53.228 -23.546 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -0.872 -54.797 -23.861 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -1.987 -52.990 -22.099 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.207 -54.720 -21.928 1.00 0.00 H new ATOM 21 N THR A 3 2.999 -54.562 -20.420 1.00 0.00 N ATOM 22 CA THR A 3 4.219 -53.945 -19.912 1.00 0.00 C ATOM 23 C THR A 3 5.414 -54.324 -20.781 1.00 0.00 C ATOM 24 O THR A 3 5.266 -55.016 -21.788 1.00 0.00 O ATOM 25 CB THR A 3 4.471 -54.392 -18.471 1.00 0.00 C ATOM 26 OG1 THR A 3 4.641 -55.794 -18.458 1.00 0.00 O ATOM 27 CG2 THR A 3 3.267 -54.033 -17.598 1.00 0.00 C ATOM 0 H THR A 3 3.122 -55.503 -20.794 1.00 0.00 H new ATOM 0 HA THR A 3 4.094 -52.863 -19.939 1.00 0.00 H new ATOM 0 HB THR A 3 5.360 -53.894 -18.084 1.00 0.00 H new ATOM 0 HG21 THR A 3 3.452 -54.354 -16.573 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.112 -52.954 -17.618 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.378 -54.535 -17.980 1.00 0.00 H new ATOM 34 N THR A 4 6.596 -53.865 -20.384 1.00 0.00 N ATOM 35 CA THR A 4 7.810 -54.164 -21.135 1.00 0.00 C ATOM 36 C THR A 4 8.950 -54.528 -20.188 1.00 0.00 C ATOM 37 O THR A 4 8.923 -54.182 -19.007 1.00 0.00 O ATOM 38 CB THR A 4 8.213 -52.952 -21.979 1.00 0.00 C ATOM 39 OG1 THR A 4 8.452 -51.862 -21.118 1.00 0.00 O ATOM 40 CG2 THR A 4 7.078 -52.586 -22.936 1.00 0.00 C ATOM 0 H THR A 4 6.739 -53.290 -19.554 1.00 0.00 H new ATOM 0 HA THR A 4 7.611 -55.013 -21.789 1.00 0.00 H new ATOM 0 HB THR A 4 9.109 -53.189 -22.554 1.00 0.00 H new ATOM 0 HG21 THR A 4 7.370 -51.723 -23.534 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.871 -53.430 -23.594 1.00 0.00 H new ATOM 0 HG23 THR A 4 6.183 -52.344 -22.363 1.00 0.00 H new ATOM 47 N THR A 5 9.950 -55.226 -20.716 1.00 0.00 N ATOM 48 CA THR A 5 11.093 -55.635 -19.907 1.00 0.00 C ATOM 49 C THR A 5 12.103 -54.496 -19.791 1.00 0.00 C ATOM 50 O THR A 5 12.180 -53.630 -20.662 1.00 0.00 O ATOM 51 CB THR A 5 11.768 -56.856 -20.535 1.00 0.00 C ATOM 52 OG1 THR A 5 11.815 -57.910 -19.584 1.00 0.00 O ATOM 53 CG2 THR A 5 13.189 -56.491 -20.966 1.00 0.00 C ATOM 0 H THR A 5 9.993 -55.518 -21.692 1.00 0.00 H new ATOM 0 HA THR A 5 10.735 -55.891 -18.910 1.00 0.00 H new ATOM 0 HB THR A 5 11.199 -57.178 -21.407 1.00 0.00 H new ATOM 0 HG1 THR A 5 12.246 -58.694 -19.985 1.00 0.00 H new ATOM 0 HG21 THR A 5 13.669 -57.362 -21.413 1.00 0.00 H new ATOM 0 HG22 THR A 5 13.151 -55.683 -21.696 1.00 0.00 H new ATOM 0 HG23 THR A 5 13.761 -56.168 -20.096 1.00 0.00 H new ATOM 61 N PRO A 6 12.870 -54.489 -18.735 1.00 0.00 N ATOM 62 CA PRO A 6 13.891 -53.439 -18.483 1.00 0.00 C ATOM 63 C PRO A 6 14.705 -53.119 -19.735 1.00 0.00 C ATOM 64 O PRO A 6 15.218 -54.019 -20.399 1.00 0.00 O ATOM 65 CB PRO A 6 14.790 -54.033 -17.386 1.00 0.00 C ATOM 66 CG PRO A 6 14.246 -55.394 -17.064 1.00 0.00 C ATOM 67 CD PRO A 6 12.846 -55.485 -17.665 1.00 0.00 C ATOM 0 HA PRO A 6 13.431 -52.496 -18.188 1.00 0.00 H new ATOM 0 HB2 PRO A 6 15.823 -54.101 -17.728 1.00 0.00 H new ATOM 0 HB3 PRO A 6 14.789 -53.398 -16.500 1.00 0.00 H new ATOM 0 HG2 PRO A 6 14.890 -56.171 -17.475 1.00 0.00 H new ATOM 0 HG3 PRO A 6 14.210 -55.547 -15.985 1.00 0.00 H new ATOM 0 HD2 PRO A 6 12.638 -56.483 -18.050 1.00 0.00 H new ATOM 0 HD3 PRO A 6 12.076 -55.262 -16.926 1.00 0.00 H new ATOM 75 N LEU A 7 14.816 -51.833 -20.049 1.00 0.00 N ATOM 76 CA LEU A 7 15.568 -51.406 -21.224 1.00 0.00 C ATOM 77 C LEU A 7 17.068 -51.537 -20.976 1.00 0.00 C ATOM 78 O LEU A 7 17.643 -50.790 -20.185 1.00 0.00 O ATOM 79 CB LEU A 7 15.230 -49.953 -21.562 1.00 0.00 C ATOM 80 CG LEU A 7 13.712 -49.781 -21.608 1.00 0.00 C ATOM 81 CD1 LEU A 7 13.373 -48.329 -21.955 1.00 0.00 C ATOM 82 CD2 LEU A 7 13.126 -50.708 -22.675 1.00 0.00 C ATOM 0 H LEU A 7 14.399 -51.073 -19.512 1.00 0.00 H new ATOM 0 HA LEU A 7 15.292 -52.047 -22.061 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.660 -49.285 -20.816 1.00 0.00 H new ATOM 0 HB3 LEU A 7 15.667 -49.681 -22.523 1.00 0.00 H new ATOM 0 HG LEU A 7 13.289 -50.031 -20.635 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.290 -48.206 -21.988 1.00 0.00 H new ATOM 0 HD12 LEU A 7 13.791 -47.667 -21.197 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.796 -48.079 -22.928 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.043 -50.586 -22.708 1.00 0.00 H new ATOM 0 HD22 LEU A 7 13.550 -50.457 -23.647 1.00 0.00 H new ATOM 0 HD23 LEU A 7 13.367 -51.742 -22.430 1.00 0.00 H new ATOM 94 N LYS A 8 17.694 -52.493 -21.656 1.00 0.00 N ATOM 95 CA LYS A 8 19.127 -52.712 -21.501 1.00 0.00 C ATOM 96 C LYS A 8 19.915 -51.756 -22.390 1.00 0.00 C ATOM 97 O LYS A 8 20.395 -50.724 -21.920 1.00 0.00 O ATOM 98 CB LYS A 8 19.476 -54.156 -21.867 1.00 0.00 C ATOM 99 CG LYS A 8 18.312 -54.784 -22.635 1.00 0.00 C ATOM 100 CD LYS A 8 18.723 -56.168 -23.143 1.00 0.00 C ATOM 101 CE LYS A 8 17.612 -57.174 -22.839 1.00 0.00 C ATOM 102 NZ LYS A 8 16.324 -56.678 -23.402 1.00 0.00 N ATOM 0 H LYS A 8 17.236 -53.123 -22.314 1.00 0.00 H new ATOM 0 HA LYS A 8 19.394 -52.525 -20.461 1.00 0.00 H new ATOM 0 HB2 LYS A 8 20.381 -54.180 -22.474 1.00 0.00 H new ATOM 0 HB3 LYS A 8 19.682 -54.731 -20.964 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.438 -54.867 -21.988 1.00 0.00 H new ATOM 0 HG3 LYS A 8 18.029 -54.147 -23.473 1.00 0.00 H new ATOM 0 HD2 LYS A 8 18.912 -56.132 -24.216 1.00 0.00 H new ATOM 0 HD3 LYS A 8 19.652 -56.481 -22.666 1.00 0.00 H new ATOM 0 HE2 LYS A 8 17.859 -58.145 -23.268 1.00 0.00 H new ATOM 0 HE3 LYS A 8 17.520 -57.316 -21.762 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.738 -57.486 -23.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 15.819 -56.127 -22.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 16.515 -56.074 -24.227 1.00 0.00 H new HETATM 116 N NH2 A 9 20.077 -52.038 -23.654 1.00 0.00 N TER 119 NH2 A 9 HETATM 120 O A2G A 10 6.261 -55.907 -16.781 1.00 0.00 O HETATM 121 C1 A2G A 10 5.960 -56.173 -18.133 1.00 0.00 C HETATM 122 C2 A2G A 10 6.093 -57.680 -18.364 1.00 0.00 C HETATM 123 N2 A2G A 10 5.796 -58.003 -19.754 1.00 0.00 N HETATM 124 C3 A2G A 10 5.128 -58.418 -17.433 1.00 0.00 C HETATM 125 O3 A2G A 10 5.338 -59.818 -17.548 1.00 0.00 O HETATM 126 C4 A2G A 10 5.379 -57.981 -15.989 1.00 0.00 C HETATM 127 O4 A2G A 10 6.664 -58.422 -15.577 1.00 0.00 O HETATM 128 C5 A2G A 10 5.310 -56.456 -15.898 1.00 0.00 C HETATM 129 C6 A2G A 10 5.646 -56.007 -14.474 1.00 0.00 C HETATM 130 O6 A2G A 10 4.793 -56.672 -13.554 1.00 0.00 O HETATM 131 C7 A2G A 10 6.667 -58.667 -20.506 1.00 0.00 C HETATM 132 O7 A2G A 10 7.760 -59.048 -20.088 1.00 0.00 O HETATM 133 C8 A2G A 10 6.267 -58.889 -21.961 1.00 0.00 C HETATM 0 HO4 A2G A 10 7.330 -57.738 -15.796 1.00 0.00 H new HETATM 0 HO3 A2G A 10 6.053 -60.093 -16.937 1.00 0.00 H new HETATM 0 HN2 A2G A 10 4.904 -57.714 -20.156 1.00 0.00 H new HETATM 0 H8B A2G A 10 5.339 -59.460 -22.000 1.00 0.00 H new HETATM 0 H8A A2G A 10 6.121 -57.925 -22.449 1.00 0.00 H new HETATM 0 H8 A2G A 10 7.054 -59.441 -22.475 1.00 0.00 H new HETATM 0 H6 A2G A 10 5.525 -54.928 -14.384 1.00 0.00 H new HETATM 0 H5 A2G A 10 4.306 -56.120 -16.159 1.00 0.00 H new HETATM 0 H4 A2G A 10 4.620 -58.418 -15.341 1.00 0.00 H new HETATM 0 H3 A2G A 10 4.101 -58.181 -17.711 1.00 0.00 H new HETATM 0 H2 A2G A 10 7.115 -57.992 -18.148 1.00 0.00 H new HETATM 0 H15 A2G A 10 5.009 -56.386 -12.642 1.00 0.00 H new HETATM 0 H14 A2G A 10 6.688 -56.231 -14.247 1.00 0.00 H new HETATM 148 O A2G A 11 9.904 -50.666 -22.500 1.00 0.00 O HETATM 149 C1 A2G A 11 9.751 -51.331 -21.267 1.00 0.00 C HETATM 150 C2 A2G A 11 9.986 -50.319 -20.144 1.00 0.00 C HETATM 151 N2 A2G A 11 9.844 -50.968 -18.846 1.00 0.00 N HETATM 152 C3 A2G A 11 8.974 -49.179 -20.276 1.00 0.00 C HETATM 153 O3 A2G A 11 9.266 -48.172 -19.319 1.00 0.00 O HETATM 154 C4 A2G A 11 9.058 -48.584 -21.684 1.00 0.00 C HETATM 155 O4 A2G A 11 10.318 -47.952 -21.857 1.00 0.00 O HETATM 156 C5 A2G A 11 8.901 -49.699 -22.720 1.00 0.00 C HETATM 157 C6 A2G A 11 9.072 -49.125 -24.127 1.00 0.00 C HETATM 158 O6 A2G A 11 10.422 -48.727 -24.315 1.00 0.00 O HETATM 159 C7 A2G A 11 10.818 -50.919 -17.943 1.00 0.00 C HETATM 160 O7 A2G A 11 11.884 -50.335 -18.139 1.00 0.00 O HETATM 161 C8 A2G A 11 10.523 -51.575 -16.598 1.00 0.00 C HETATM 0 HO4 A2G A 11 10.609 -48.052 -22.787 1.00 0.00 H new HETATM 0 HO3 A2G A 11 9.919 -47.544 -19.693 1.00 0.00 H new HETATM 0 HN2 A2G A 11 8.982 -51.468 -18.627 1.00 0.00 H new HETATM 0 H8B A2G A 11 9.662 -51.090 -16.138 1.00 0.00 H new HETATM 0 H8A A2G A 11 10.306 -52.633 -16.749 1.00 0.00 H new HETATM 0 H8 A2G A 11 11.390 -51.472 -15.945 1.00 0.00 H new HETATM 0 H6 A2G A 11 8.407 -48.272 -24.267 1.00 0.00 H new HETATM 0 H5 A2G A 11 7.911 -50.146 -22.627 1.00 0.00 H new HETATM 0 H4 A2G A 11 8.262 -47.851 -21.816 1.00 0.00 H new HETATM 0 H3 A2G A 11 7.969 -49.564 -20.102 1.00 0.00 H new HETATM 0 H2 A2G A 11 10.997 -49.918 -20.221 1.00 0.00 H new HETATM 0 H15 A2G A 11 10.532 -48.360 -25.217 1.00 0.00 H new HETATM 0 H14 A2G A 11 8.794 -49.871 -24.872 1.00 0.00 H new