USER MOD reduce.3.24.130724 H: found=0, std=0, add=113, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 113 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 1 ARG N :NH3+ -137:sc= 0.04 (180deg=0) USER MOD Single : A 4 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-3.5!) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.476 7.597 -0.471 1.00 0.00 N ATOM 2 CA ARG A 1 -0.753 7.060 -1.111 1.00 0.00 C ATOM 3 C ARG A 1 -1.388 5.968 -0.257 1.00 0.00 C ATOM 4 O ARG A 1 -0.800 5.512 0.724 1.00 0.00 O ATOM 5 CB ARG A 1 -0.383 6.505 -2.488 1.00 0.00 C ATOM 6 CG ARG A 1 -1.501 6.618 -3.511 1.00 0.00 C ATOM 7 CD ARG A 1 -0.956 6.872 -4.907 1.00 0.00 C ATOM 8 NE ARG A 1 0.075 5.906 -5.276 1.00 0.00 N ATOM 9 CZ ARG A 1 0.943 6.091 -6.269 1.00 0.00 C ATOM 10 NH1 ARG A 1 0.907 7.204 -6.992 1.00 0.00 N ATOM 11 NH2 ARG A 1 1.850 5.162 -6.538 1.00 0.00 N ATOM 0 H1 ARG A 1 0.487 8.634 -0.555 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.488 7.331 0.534 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.314 7.203 -0.944 1.00 0.00 H new ATOM 0 HA ARG A 1 -1.483 7.863 -1.213 1.00 0.00 H new ATOM 0 HB2 ARG A 1 0.494 7.035 -2.860 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -0.102 5.457 -2.384 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -2.090 5.701 -3.511 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -2.173 7.428 -3.229 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -1.772 6.825 -5.629 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -0.543 7.880 -4.957 1.00 0.00 H new ATOM 0 HE ARG A 1 0.134 5.039 -4.742 1.00 0.00 H new ATOM 0 HH11 ARG A 1 0.212 7.922 -6.788 1.00 0.00 H new ATOM 0 HH12 ARG A 1 1.574 7.341 -7.751 1.00 0.00 H new ATOM 0 HH21 ARG A 1 1.883 4.306 -5.984 1.00 0.00 H new ATOM 0 HH22 ARG A 1 2.515 5.303 -7.298 1.00 0.00 H new ATOM 27 N CYS A 2 -2.592 5.552 -0.636 1.00 0.00 N ATOM 28 CA CYS A 2 -3.308 4.514 0.095 1.00 0.00 C ATOM 29 C CYS A 2 -2.957 3.131 -0.445 1.00 0.00 C ATOM 30 O CYS A 2 -3.764 2.491 -1.120 1.00 0.00 O ATOM 31 CB CYS A 2 -4.816 4.749 0.002 1.00 0.00 C ATOM 32 SG CYS A 2 -5.731 4.324 1.520 1.00 0.00 S ATOM 0 H CYS A 2 -3.092 5.918 -1.446 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.006 4.560 1.141 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -4.995 5.797 -0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -5.214 4.162 -0.826 1.00 0.00 H new ATOM 37 N CYS A 3 -1.745 2.675 -0.144 1.00 0.00 N ATOM 38 CA CYS A 3 -1.283 1.369 -0.599 1.00 0.00 C ATOM 39 C CYS A 3 -1.454 0.318 0.494 1.00 0.00 C ATOM 40 O CYS A 3 -0.711 -0.661 0.547 1.00 0.00 O ATOM 41 CB CYS A 3 0.185 1.444 -1.019 1.00 0.00 C ATOM 42 SG CYS A 3 0.693 0.134 -2.179 1.00 0.00 S ATOM 0 H CYS A 3 -1.065 3.192 0.414 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.888 1.077 -1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.371 2.414 -1.479 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.810 1.388 -0.128 1.00 0.00 H new ATOM 47 N HIS A 4 -2.434 0.530 1.366 1.00 0.00 N ATOM 48 CA HIS A 4 -2.698 -0.394 2.456 1.00 0.00 C ATOM 49 C HIS A 4 -3.702 -1.464 2.033 1.00 0.00 C ATOM 50 O HIS A 4 -4.582 -1.211 1.210 1.00 0.00 O ATOM 51 CB HIS A 4 -3.223 0.360 3.680 1.00 0.00 C ATOM 52 CG HIS A 4 -2.672 1.739 3.836 1.00 0.00 C ATOM 53 ND1 HIS A 4 -3.041 2.807 3.044 1.00 0.00 N ATOM 54 CD2 HIS A 4 -1.780 2.218 4.718 1.00 0.00 C ATOM 55 CE1 HIS A 4 -2.388 3.887 3.438 1.00 0.00 C ATOM 56 NE2 HIS A 4 -1.615 3.555 4.455 1.00 0.00 N ATOM 0 H HIS A 4 -3.058 1.336 1.336 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.760 -0.884 2.716 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -4.309 0.421 3.616 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.988 -0.216 4.575 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.283 1.654 5.493 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.473 4.872 3.002 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -0.997 4.188 4.962 1.00 0.00 H new ATOM 65 N PRO A 5 -3.583 -2.680 2.595 1.00 0.00 N ATOM 66 CA PRO A 5 -4.485 -3.791 2.273 1.00 0.00 C ATOM 67 C PRO A 5 -5.953 -3.402 2.404 1.00 0.00 C ATOM 68 O PRO A 5 -6.763 -3.690 1.524 1.00 0.00 O ATOM 69 CB PRO A 5 -4.121 -4.857 3.304 1.00 0.00 C ATOM 70 CG PRO A 5 -2.711 -4.559 3.681 1.00 0.00 C ATOM 71 CD PRO A 5 -2.561 -3.065 3.587 1.00 0.00 C ATOM 0 HA PRO A 5 -4.369 -4.122 1.241 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.780 -4.810 4.171 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -4.215 -5.859 2.886 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -2.495 -4.910 4.690 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -2.014 -5.064 3.012 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -2.733 -2.583 4.549 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.560 -2.781 3.263 1.00 0.00 H new ATOM 79 N GLN A 6 -6.289 -2.744 3.509 1.00 0.00 N ATOM 80 CA GLN A 6 -7.660 -2.313 3.756 1.00 0.00 C ATOM 81 C GLN A 6 -8.140 -1.373 2.655 1.00 0.00 C ATOM 82 O GLN A 6 -9.328 -1.330 2.336 1.00 0.00 O ATOM 83 CB GLN A 6 -7.762 -1.620 5.115 1.00 0.00 C ATOM 84 CG GLN A 6 -9.073 -1.886 5.837 1.00 0.00 C ATOM 85 CD GLN A 6 -9.351 -0.875 6.932 1.00 0.00 C ATOM 86 OE1 GLN A 6 -8.788 -0.955 8.024 1.00 0.00 O ATOM 87 NE2 GLN A 6 -10.224 0.083 6.646 1.00 0.00 N ATOM 0 H GLN A 6 -5.630 -2.498 4.248 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.298 -3.197 3.759 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -6.936 -1.951 5.745 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -7.645 -0.545 4.975 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -9.890 -1.869 5.116 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -9.049 -2.887 6.269 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -10.667 0.111 5.728 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.452 0.791 7.344 1.00 0.00 H new ATOM 96 N CYS A 7 -7.208 -0.622 2.077 1.00 0.00 N ATOM 97 CA CYS A 7 -7.535 0.318 1.011 1.00 0.00 C ATOM 98 C CYS A 7 -7.599 -0.391 -0.338 1.00 0.00 C ATOM 99 O CYS A 7 -8.364 -0.002 -1.220 1.00 0.00 O ATOM 100 CB CYS A 7 -6.500 1.444 0.963 1.00 0.00 C ATOM 101 SG CYS A 7 -7.223 3.114 0.865 1.00 0.00 S ATOM 0 H CYS A 7 -6.220 -0.646 2.329 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.516 0.745 1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.871 1.383 1.851 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.850 1.290 0.101 1.00 0.00 H new ATOM 106 N GLY A 8 -6.787 -1.432 -0.492 1.00 0.00 N ATOM 107 CA GLY A 8 -6.765 -2.179 -1.736 1.00 0.00 C ATOM 108 C GLY A 8 -5.399 -2.165 -2.393 1.00 0.00 C ATOM 109 O GLY A 8 -5.272 -1.831 -3.571 1.00 0.00 O ATOM 0 H GLY A 8 -6.144 -1.772 0.223 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.062 -3.210 -1.543 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.500 -1.759 -2.422 1.00 0.00 H new ATOM 113 N MET A 9 -4.374 -2.528 -1.629 1.00 0.00 N ATOM 114 CA MET A 9 -3.009 -2.555 -2.141 1.00 0.00 C ATOM 115 C MET A 9 -2.890 -3.504 -3.330 1.00 0.00 C ATOM 116 O MET A 9 -2.663 -4.702 -3.160 1.00 0.00 O ATOM 117 CB MET A 9 -2.036 -2.976 -1.038 1.00 0.00 C ATOM 118 CG MET A 9 -2.334 -4.350 -0.458 1.00 0.00 C ATOM 119 SD MET A 9 -1.069 -5.570 -0.865 1.00 0.00 S ATOM 120 CE MET A 9 -1.827 -7.066 -0.237 1.00 0.00 C ATOM 0 H MET A 9 -4.463 -2.808 -0.652 1.00 0.00 H new ATOM 0 HA MET A 9 -2.755 -1.549 -2.476 1.00 0.00 H new ATOM 0 HB2 MET A 9 -1.022 -2.971 -1.438 1.00 0.00 H new ATOM 0 HB3 MET A 9 -2.066 -2.238 -0.237 1.00 0.00 H new ATOM 0 HG2 MET A 9 -2.421 -4.271 0.626 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.298 -4.695 -0.831 1.00 0.00 H new ATOM 0 HE1 MET A 9 -1.164 -7.912 -0.415 1.00 0.00 H new ATOM 0 HE2 MET A 9 -2.004 -6.962 0.834 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.775 -7.235 -0.747 1.00 0.00 H new ATOM 130 N VAL A 10 -3.044 -2.960 -4.532 1.00 0.00 N ATOM 131 CA VAL A 10 -2.952 -3.758 -5.749 1.00 0.00 C ATOM 132 C VAL A 10 -1.498 -4.017 -6.126 1.00 0.00 C ATOM 133 O VAL A 10 -1.172 -5.054 -6.704 1.00 0.00 O ATOM 134 CB VAL A 10 -3.661 -3.067 -6.929 1.00 0.00 C ATOM 135 CG1 VAL A 10 -3.729 -3.997 -8.131 1.00 0.00 C ATOM 136 CG2 VAL A 10 -5.053 -2.608 -6.522 1.00 0.00 C ATOM 0 H VAL A 10 -3.233 -1.970 -4.690 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.447 -4.707 -5.543 1.00 0.00 H new ATOM 0 HB VAL A 10 -3.082 -2.188 -7.211 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -4.233 -3.491 -8.954 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.719 -4.270 -8.437 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.283 -4.897 -7.864 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -5.538 -2.122 -7.369 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -5.644 -3.470 -6.211 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -4.976 -1.903 -5.694 1.00 0.00 H new ATOM 146 N GLU A 11 -0.628 -3.069 -5.794 1.00 0.00 N ATOM 147 CA GLU A 11 0.793 -3.195 -6.096 1.00 0.00 C ATOM 148 C GLU A 11 1.612 -3.316 -4.815 1.00 0.00 C ATOM 149 O GLU A 11 1.459 -2.517 -3.891 1.00 0.00 O ATOM 150 CB GLU A 11 1.271 -1.990 -6.909 1.00 0.00 C ATOM 151 CG GLU A 11 0.338 -1.618 -8.050 1.00 0.00 C ATOM 152 CD GLU A 11 0.517 -2.511 -9.263 1.00 0.00 C ATOM 153 OE1 GLU A 11 0.276 -3.730 -9.143 1.00 0.00 O ATOM 154 OE2 GLU A 11 0.896 -1.989 -10.332 1.00 0.00 O ATOM 0 H GLU A 11 -0.882 -2.205 -5.316 1.00 0.00 H new ATOM 0 HA GLU A 11 0.936 -4.101 -6.684 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.378 -1.133 -6.244 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.260 -2.205 -7.314 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -0.694 -1.681 -7.706 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.516 -0.582 -8.337 1.00 0.00 H new ATOM 161 N GLU A 12 2.481 -4.320 -4.767 1.00 0.00 N ATOM 162 CA GLU A 12 3.325 -4.547 -3.599 1.00 0.00 C ATOM 163 C GLU A 12 4.194 -3.327 -3.308 1.00 0.00 C ATOM 164 O GLU A 12 5.205 -3.100 -3.973 1.00 0.00 O ATOM 165 CB GLU A 12 4.208 -5.778 -3.814 1.00 0.00 C ATOM 166 CG GLU A 12 4.361 -6.640 -2.572 1.00 0.00 C ATOM 167 CD GLU A 12 5.411 -7.721 -2.740 1.00 0.00 C ATOM 168 OE1 GLU A 12 6.448 -7.448 -3.381 1.00 0.00 O ATOM 169 OE2 GLU A 12 5.197 -8.841 -2.230 1.00 0.00 O ATOM 0 H GLU A 12 2.620 -4.990 -5.524 1.00 0.00 H new ATOM 0 HA GLU A 12 2.675 -4.719 -2.741 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.785 -6.383 -4.616 1.00 0.00 H new ATOM 0 HB3 GLU A 12 5.195 -5.454 -4.145 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.628 -6.007 -1.725 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.403 -7.103 -2.335 1.00 0.00 H new ATOM 176 N CYS A 13 3.792 -2.545 -2.311 1.00 0.00 N ATOM 177 CA CYS A 13 4.534 -1.348 -1.932 1.00 0.00 C ATOM 178 C CYS A 13 5.617 -1.680 -0.910 1.00 0.00 C ATOM 179 O CYS A 13 5.794 -2.838 -0.533 1.00 0.00 O ATOM 180 CB CYS A 13 3.584 -0.293 -1.361 1.00 0.00 C ATOM 181 SG CYS A 13 2.619 0.599 -2.623 1.00 0.00 S ATOM 0 H CYS A 13 2.957 -2.719 -1.751 1.00 0.00 H new ATOM 0 HA CYS A 13 5.013 -0.950 -2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.896 -0.776 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 13 4.163 0.428 -0.785 1.00 0.00 H new ATOM 186 N ARG A 14 6.338 -0.656 -0.467 1.00 0.00 N ATOM 187 CA ARG A 14 7.404 -0.839 0.512 1.00 0.00 C ATOM 188 C ARG A 14 7.314 0.208 1.617 1.00 0.00 C ATOM 189 O ARG A 14 8.332 0.668 2.135 1.00 0.00 O ATOM 190 CB ARG A 14 8.771 -0.761 -0.171 1.00 0.00 C ATOM 191 CG ARG A 14 9.013 0.552 -0.897 1.00 0.00 C ATOM 192 CD ARG A 14 10.213 0.462 -1.825 1.00 0.00 C ATOM 193 NE ARG A 14 11.456 0.832 -1.151 1.00 0.00 N ATOM 194 CZ ARG A 14 12.614 1.018 -1.781 1.00 0.00 C ATOM 195 NH1 ARG A 14 12.692 0.870 -3.098 1.00 0.00 N ATOM 196 NH2 ARG A 14 13.696 1.353 -1.092 1.00 0.00 N ATOM 0 H ARG A 14 6.204 0.309 -0.770 1.00 0.00 H new ATOM 0 HA ARG A 14 7.286 -1.825 0.961 1.00 0.00 H new ATOM 0 HB2 ARG A 14 9.551 -0.902 0.578 1.00 0.00 H new ATOM 0 HB3 ARG A 14 8.860 -1.582 -0.882 1.00 0.00 H new ATOM 0 HG2 ARG A 14 8.126 0.820 -1.472 1.00 0.00 H new ATOM 0 HG3 ARG A 14 9.173 1.347 -0.169 1.00 0.00 H new ATOM 0 HD2 ARG A 14 10.298 -0.554 -2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 14 10.057 1.116 -2.683 1.00 0.00 H new ATOM 0 HE ARG A 14 11.435 0.955 -0.139 1.00 0.00 H new ATOM 0 HH11 ARG A 14 11.862 0.613 -3.632 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.582 1.014 -3.576 1.00 0.00 H new ATOM 0 HH21 ARG A 14 13.641 1.468 -0.080 1.00 0.00 H new ATOM 0 HH22 ARG A 14 14.584 1.496 -1.574 1.00 0.00 H new ATOM 210 N LYS A 15 6.089 0.582 1.973 1.00 0.00 N ATOM 211 CA LYS A 15 5.866 1.575 3.017 1.00 0.00 C ATOM 212 C LYS A 15 4.567 1.295 3.766 1.00 0.00 C ATOM 213 O LYS A 15 3.550 1.010 3.099 1.00 0.00 O ATOM 214 CB LYS A 15 5.828 2.980 2.413 1.00 0.00 C ATOM 215 CG LYS A 15 6.942 3.243 1.414 1.00 0.00 C ATOM 216 CD LYS A 15 6.956 4.696 0.965 1.00 0.00 C ATOM 217 CE LYS A 15 7.843 4.893 -0.254 1.00 0.00 C ATOM 218 NZ LYS A 15 8.579 6.186 -0.201 1.00 0.00 N ATOM 0 H LYS A 15 5.236 0.212 1.554 1.00 0.00 H new ATOM 0 HA LYS A 15 6.692 1.514 3.725 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.867 3.129 1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.891 3.714 3.217 1.00 0.00 H new ATOM 0 HG2 LYS A 15 7.902 2.991 1.864 1.00 0.00 H new ATOM 0 HG3 LYS A 15 6.816 2.594 0.547 1.00 0.00 H new ATOM 0 HD2 LYS A 15 5.940 5.016 0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 15 7.311 5.327 1.780 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.556 4.072 -0.321 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.233 4.859 -1.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.172 6.283 -1.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 7.898 6.972 -0.163 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.181 6.208 0.647 1.00 0.00 H new TER 232 LYS A 15