USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 hydrogens (0 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 6 HIS : no HD1:sc= -0.189 X(o=-0.19,f=-0.19) USER MOD Single : A 8 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.00746) USER MOD Single : A 14 MET CE :methyl -146:sc= -0.309 (180deg=-0.813) USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 8.162 -29.221 17.827 1.00 0.28 N ATOM 63 CA GLY A 5 7.765 -27.941 18.399 1.00 0.29 C ATOM 64 C GLY A 5 8.951 -26.986 18.475 1.00 0.36 C ATOM 65 O GLY A 5 8.796 -25.775 18.315 1.00 0.52 O ATOM 0 HA2 GLY A 5 6.974 -27.498 17.794 1.00 0.29 H new ATOM 0 HA3 GLY A 5 7.354 -28.096 19.396 1.00 0.29 H new ATOM 69 N HIS A 6 10.135 -27.538 18.720 1.00 0.36 N ATOM 70 CA HIS A 6 11.342 -26.723 18.815 1.00 0.43 C ATOM 71 C HIS A 6 12.010 -26.596 17.450 1.00 0.43 C ATOM 72 O HIS A 6 12.991 -25.868 17.294 1.00 0.49 O ATOM 73 CB HIS A 6 12.320 -27.353 19.808 1.00 0.51 C ATOM 74 CG HIS A 6 11.569 -28.252 20.751 1.00 0.47 C ATOM 75 ND1 HIS A 6 11.726 -29.629 20.742 1.00 0.67 N ATOM 76 CD2 HIS A 6 10.652 -27.986 21.737 1.00 0.56 C ATOM 77 CE1 HIS A 6 10.923 -30.135 21.694 1.00 0.55 C ATOM 78 NE2 HIS A 6 10.245 -29.177 22.332 1.00 0.48 N ATOM 0 H HIS A 6 10.285 -28.538 18.855 1.00 0.36 H new ATOM 0 HA HIS A 6 11.061 -25.729 19.163 1.00 0.43 H new ATOM 0 HB2 HIS A 6 13.080 -27.923 19.274 1.00 0.51 H new ATOM 0 HB3 HIS A 6 12.839 -26.574 20.367 1.00 0.51 H new ATOM 0 HD2 HIS A 6 10.300 -27.002 22.010 1.00 0.56 H new ATOM 0 HE1 HIS A 6 10.837 -31.188 21.916 1.00 0.55 H new ATOM 0 HE2 HIS A 6 9.574 -29.293 23.091 1.00 0.48 H new ATOM 86 N LEU A 7 11.474 -27.308 16.465 1.00 0.39 N ATOM 87 CA LEU A 7 12.026 -27.268 15.116 1.00 0.40 C ATOM 88 C LEU A 7 11.531 -26.032 14.371 1.00 0.39 C ATOM 89 O LEU A 7 10.429 -25.543 14.623 1.00 0.63 O ATOM 90 CB LEU A 7 11.618 -28.525 14.347 1.00 0.38 C ATOM 91 CG LEU A 7 12.758 -29.544 14.394 1.00 0.43 C ATOM 92 CD1 LEU A 7 13.217 -29.733 15.840 1.00 0.46 C ATOM 93 CD2 LEU A 7 12.267 -30.883 13.837 1.00 0.42 C ATOM 0 H LEU A 7 10.663 -27.916 16.574 1.00 0.39 H new ATOM 0 HA LEU A 7 13.113 -27.224 15.190 1.00 0.40 H new ATOM 0 HB2 LEU A 7 10.715 -28.953 14.782 1.00 0.38 H new ATOM 0 HB3 LEU A 7 11.385 -28.272 13.313 1.00 0.38 H new ATOM 0 HG LEU A 7 13.592 -29.182 13.793 1.00 0.43 H new ATOM 0 HD11 LEU A 7 14.029 -30.459 15.872 1.00 0.46 H new ATOM 0 HD12 LEU A 7 13.566 -28.780 16.238 1.00 0.46 H new ATOM 0 HD13 LEU A 7 12.383 -30.094 16.442 1.00 0.46 H new ATOM 0 HD21 LEU A 7 13.078 -31.610 13.870 1.00 0.42 H new ATOM 0 HD22 LEU A 7 11.432 -31.243 14.438 1.00 0.42 H new ATOM 0 HD23 LEU A 7 11.940 -30.750 12.806 1.00 0.42 H new ATOM 105 N LYS A 8 12.353 -25.530 13.455 1.00 0.22 N ATOM 106 CA LYS A 8 11.987 -24.350 12.680 1.00 0.22 C ATOM 107 C LYS A 8 12.235 -24.586 11.193 1.00 0.19 C ATOM 108 O LYS A 8 13.324 -25.001 10.793 1.00 0.24 O ATOM 109 CB LYS A 8 12.802 -23.144 13.149 1.00 0.27 C ATOM 110 CG LYS A 8 14.253 -23.298 12.691 1.00 0.25 C ATOM 111 CD LYS A 8 14.451 -22.565 11.362 1.00 0.21 C ATOM 112 CE LYS A 8 14.938 -21.141 11.632 1.00 0.32 C ATOM 113 NZ LYS A 8 16.403 -21.161 11.910 1.00 0.44 N ATOM 0 H LYS A 8 13.270 -25.918 13.232 1.00 0.22 H new ATOM 0 HA LYS A 8 10.926 -24.154 12.833 1.00 0.22 H new ATOM 0 HB2 LYS A 8 12.377 -22.225 12.744 1.00 0.27 H new ATOM 0 HB3 LYS A 8 12.759 -23.063 14.235 1.00 0.27 H new ATOM 0 HG2 LYS A 8 14.928 -22.894 13.445 1.00 0.25 H new ATOM 0 HG3 LYS A 8 14.499 -24.354 12.576 1.00 0.25 H new ATOM 0 HD2 LYS A 8 15.175 -23.097 10.745 1.00 0.21 H new ATOM 0 HD3 LYS A 8 13.514 -22.541 10.805 1.00 0.21 H new ATOM 0 HE2 LYS A 8 14.729 -20.505 10.772 1.00 0.32 H new ATOM 0 HE3 LYS A 8 14.402 -20.717 12.481 1.00 0.32 H new ATOM 0 HZ1 LYS A 8 16.661 -20.325 12.472 1.00 0.44 H new ATOM 0 HZ2 LYS A 8 16.644 -22.023 12.440 1.00 0.44 H new ATOM 0 HZ3 LYS A 8 16.927 -21.149 11.012 1.00 0.44 H new ATOM 127 N GLY A 9 11.219 -24.321 10.378 1.00 0.20 N ATOM 128 CA GLY A 9 11.339 -24.508 8.937 1.00 0.20 C ATOM 129 C GLY A 9 10.641 -25.789 8.494 1.00 0.15 C ATOM 130 O GLY A 9 10.107 -26.533 9.317 1.00 0.16 O ATOM 0 H GLY A 9 10.310 -23.979 10.688 1.00 0.20 H new ATOM 0 HA2 GLY A 9 10.904 -23.654 8.418 1.00 0.20 H new ATOM 0 HA3 GLY A 9 12.392 -24.548 8.658 1.00 0.20 H new ATOM 134 N ARG A 10 10.649 -26.042 7.189 1.00 0.17 N ATOM 135 CA ARG A 10 10.014 -27.239 6.650 1.00 0.18 C ATOM 136 C ARG A 10 10.253 -28.431 7.570 1.00 0.22 C ATOM 137 O ARG A 10 9.559 -29.445 7.481 1.00 0.36 O ATOM 138 CB ARG A 10 10.572 -27.546 5.258 1.00 0.18 C ATOM 139 CG ARG A 10 10.471 -26.297 4.378 1.00 0.23 C ATOM 140 CD ARG A 10 9.995 -26.695 2.980 1.00 0.26 C ATOM 141 NE ARG A 10 10.492 -25.745 1.989 1.00 0.38 N ATOM 142 CZ ARG A 10 10.429 -26.012 0.688 1.00 0.51 C ATOM 143 NH1 ARG A 10 9.914 -27.138 0.276 1.00 0.53 N ATOM 144 NH2 ARG A 10 10.881 -25.146 -0.178 1.00 0.68 N ATOM 0 H ARG A 10 11.084 -25.440 6.490 1.00 0.17 H new ATOM 0 HA ARG A 10 8.942 -27.058 6.579 1.00 0.18 H new ATOM 0 HB2 ARG A 10 11.611 -27.867 5.334 1.00 0.18 H new ATOM 0 HB3 ARG A 10 10.017 -28.368 4.806 1.00 0.18 H new ATOM 0 HG2 ARG A 10 9.777 -25.583 4.820 1.00 0.23 H new ATOM 0 HG3 ARG A 10 11.441 -25.803 4.317 1.00 0.23 H new ATOM 0 HD2 ARG A 10 10.346 -27.699 2.740 1.00 0.26 H new ATOM 0 HD3 ARG A 10 8.906 -26.723 2.953 1.00 0.26 H new ATOM 0 HE ARG A 10 10.895 -24.861 2.300 1.00 0.38 H new ATOM 0 HH11 ARG A 10 9.559 -27.814 0.952 1.00 0.53 H new ATOM 0 HH12 ARG A 10 9.866 -27.342 -0.722 1.00 0.53 H new ATOM 0 HH21 ARG A 10 11.282 -24.265 0.144 1.00 0.68 H new ATOM 0 HH22 ARG A 10 10.833 -25.350 -1.176 1.00 0.68 H new ATOM 158 N GLU A 11 11.238 -28.304 8.452 1.00 0.16 N ATOM 159 CA GLU A 11 11.561 -29.377 9.384 1.00 0.24 C ATOM 160 C GLU A 11 10.303 -29.873 10.090 1.00 0.28 C ATOM 161 O GLU A 11 9.871 -31.007 9.884 1.00 0.47 O ATOM 162 CB GLU A 11 12.569 -28.884 10.423 1.00 0.29 C ATOM 163 CG GLU A 11 13.944 -28.729 9.769 1.00 0.29 C ATOM 164 CD GLU A 11 14.877 -29.836 10.252 1.00 0.44 C ATOM 165 OE1 GLU A 11 14.603 -30.987 9.955 1.00 1.01 O ATOM 166 OE2 GLU A 11 15.852 -29.515 10.912 1.00 0.52 O ATOM 0 H GLU A 11 11.824 -27.474 8.541 1.00 0.16 H new ATOM 0 HA GLU A 11 11.996 -30.201 8.819 1.00 0.24 H new ATOM 0 HB2 GLU A 11 12.242 -27.930 10.838 1.00 0.29 H new ATOM 0 HB3 GLU A 11 12.627 -29.589 11.252 1.00 0.29 H new ATOM 0 HG2 GLU A 11 13.847 -28.771 8.684 1.00 0.29 H new ATOM 0 HG3 GLU A 11 14.365 -27.754 10.014 1.00 0.29 H new ATOM 173 N ILE A 12 9.719 -29.017 10.922 1.00 0.22 N ATOM 174 CA ILE A 12 8.513 -29.380 11.656 1.00 0.28 C ATOM 175 C ILE A 12 7.328 -29.526 10.706 1.00 0.28 C ATOM 176 O ILE A 12 6.380 -30.257 10.989 1.00 0.40 O ATOM 177 CB ILE A 12 8.197 -28.310 12.703 1.00 0.30 C ATOM 178 CG1 ILE A 12 7.043 -28.789 13.586 1.00 0.37 C ATOM 179 CG2 ILE A 12 7.798 -27.011 12.004 1.00 0.29 C ATOM 180 CD1 ILE A 12 6.899 -27.856 14.790 1.00 0.44 C ATOM 0 H ILE A 12 10.059 -28.073 11.104 1.00 0.22 H new ATOM 0 HA ILE A 12 8.688 -30.335 12.151 1.00 0.28 H new ATOM 0 HB ILE A 12 9.079 -28.133 13.319 1.00 0.30 H new ATOM 0 HG12 ILE A 12 6.116 -28.806 13.013 1.00 0.37 H new ATOM 0 HG13 ILE A 12 7.228 -29.809 13.923 1.00 0.37 H new ATOM 0 HG21 ILE A 12 7.573 -26.250 12.751 1.00 0.29 H new ATOM 0 HG22 ILE A 12 8.619 -26.670 11.374 1.00 0.29 H new ATOM 0 HG23 ILE A 12 6.916 -27.186 11.387 1.00 0.29 H new ATOM 0 HD11 ILE A 12 6.077 -28.198 15.419 1.00 0.44 H new ATOM 0 HD12 ILE A 12 7.824 -27.861 15.367 1.00 0.44 H new ATOM 0 HD13 ILE A 12 6.694 -26.843 14.443 1.00 0.44 H new ATOM 192 N GLY A 13 7.391 -28.826 9.578 1.00 0.20 N ATOM 193 CA GLY A 13 6.316 -28.885 8.594 1.00 0.21 C ATOM 194 C GLY A 13 6.358 -30.195 7.814 1.00 0.19 C ATOM 195 O GLY A 13 5.359 -30.609 7.226 1.00 0.21 O ATOM 0 H GLY A 13 8.168 -28.216 9.324 1.00 0.20 H new ATOM 0 HA2 GLY A 13 5.353 -28.788 9.096 1.00 0.21 H new ATOM 0 HA3 GLY A 13 6.403 -28.045 7.905 1.00 0.21 H new ATOM 199 N MET A 14 7.519 -30.841 7.812 1.00 0.20 N ATOM 200 CA MET A 14 7.675 -32.104 7.097 1.00 0.21 C ATOM 201 C MET A 14 8.033 -33.230 8.061 1.00 0.22 C ATOM 202 O MET A 14 7.848 -34.407 7.750 1.00 0.36 O ATOM 203 CB MET A 14 8.770 -31.970 6.037 1.00 0.27 C ATOM 204 CG MET A 14 8.440 -30.801 5.105 1.00 0.28 C ATOM 205 SD MET A 14 6.910 -31.161 4.207 1.00 0.45 S ATOM 206 CE MET A 14 6.178 -29.512 4.336 1.00 0.31 C ATOM 0 H MET A 14 8.358 -30.516 8.292 1.00 0.20 H new ATOM 0 HA MET A 14 6.727 -32.345 6.615 1.00 0.21 H new ATOM 0 HB2 MET A 14 9.736 -31.806 6.515 1.00 0.27 H new ATOM 0 HB3 MET A 14 8.851 -32.894 5.464 1.00 0.27 H new ATOM 0 HG2 MET A 14 8.329 -29.882 5.681 1.00 0.28 H new ATOM 0 HG3 MET A 14 9.258 -30.640 4.402 1.00 0.28 H new ATOM 0 HE1 MET A 14 5.095 -29.600 4.421 1.00 0.31 H new ATOM 0 HE2 MET A 14 6.572 -29.007 5.218 1.00 0.31 H new ATOM 0 HE3 MET A 14 6.426 -28.933 3.446 1.00 0.31 H new