USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 83 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 177 HIS : no HD1:sc= -0.413 X(o=-0.41,f=-0.14) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc=-0.00418 X(o=-0.0042,f=0) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 150:sc= -0.985 (180deg=-2.64!) USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 12.488 -0.395 0.258 1.00 0.00 N ATOM 50 CA VAL A 176 11.508 -1.467 0.258 1.00 0.00 C ATOM 51 C VAL A 176 10.392 -1.133 1.250 1.00 0.00 C ATOM 52 O VAL A 176 9.225 -1.050 0.872 1.00 0.00 O ATOM 53 CB VAL A 176 12.192 -2.803 0.556 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.230 -3.770 1.249 1.00 0.00 C ATOM 55 CG2 VAL A 176 12.766 -3.421 -0.720 1.00 0.00 C ATOM 0 HA VAL A 176 11.050 -1.564 -0.726 1.00 0.00 H new ATOM 0 HB VAL A 176 13.021 -2.610 1.237 1.00 0.00 H new ATOM 0 HG11 VAL A 176 11.742 -4.711 1.449 1.00 0.00 H new ATOM 0 HG12 VAL A 176 10.891 -3.334 2.189 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.371 -3.954 0.603 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.247 -4.370 -0.481 1.00 0.00 H new ATOM 0 HG22 VAL A 176 11.961 -3.592 -1.435 1.00 0.00 H new ATOM 0 HG23 VAL A 176 13.500 -2.742 -1.155 1.00 0.00 H new ATOM 65 N HIS A 177 10.791 -0.950 2.500 1.00 0.00 N ATOM 66 CA HIS A 177 9.840 -0.626 3.549 1.00 0.00 C ATOM 67 C HIS A 177 8.918 0.500 3.077 1.00 0.00 C ATOM 68 O HIS A 177 7.720 0.484 3.355 1.00 0.00 O ATOM 69 CB HIS A 177 10.564 -0.292 4.855 1.00 0.00 C ATOM 70 CG HIS A 177 9.859 -0.790 6.094 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.929 -0.136 7.311 1.00 0.00 N ATOM 72 CD2 HIS A 177 9.070 -1.885 6.291 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.212 -0.815 8.193 1.00 0.00 C ATOM 74 NE2 HIS A 177 8.680 -1.899 7.558 1.00 0.00 N ATOM 0 H HIS A 177 11.760 -1.020 2.810 1.00 0.00 H new ATOM 0 HA HIS A 177 9.216 -1.495 3.759 1.00 0.00 H new ATOM 0 HB2 HIS A 177 11.566 -0.720 4.823 1.00 0.00 H new ATOM 0 HB3 HIS A 177 10.682 0.789 4.927 1.00 0.00 H new ATOM 0 HD2 HIS A 177 8.807 -2.617 5.542 1.00 0.00 H new ATOM 0 HE1 HIS A 177 9.073 -0.556 9.232 1.00 0.00 H new ATOM 0 HE2 HIS A 177 8.081 -2.604 7.987 1.00 0.00 H new ATOM 83 N ASP A 178 9.513 1.451 2.372 1.00 0.00 N ATOM 84 CA ASP A 178 8.760 2.582 1.858 1.00 0.00 C ATOM 85 C ASP A 178 7.888 2.121 0.688 1.00 0.00 C ATOM 86 O ASP A 178 6.770 2.603 0.515 1.00 0.00 O ATOM 87 CB ASP A 178 9.696 3.680 1.346 1.00 0.00 C ATOM 88 CG ASP A 178 9.148 5.103 1.467 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.526 5.385 2.513 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.366 5.878 0.510 1.00 0.00 O ATOM 0 H ASP A 178 10.507 1.461 2.145 1.00 0.00 H new ATOM 0 HA ASP A 178 8.150 2.977 2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.636 3.621 1.895 1.00 0.00 H new ATOM 0 HB3 ASP A 178 9.925 3.483 0.299 1.00 0.00 H new ATOM 95 N CYS A 179 8.434 1.193 -0.086 1.00 0.00 N ATOM 96 CA CYS A 179 7.720 0.663 -1.234 1.00 0.00 C ATOM 97 C CYS A 179 6.498 -0.107 -0.726 1.00 0.00 C ATOM 98 O CYS A 179 5.409 0.013 -1.284 1.00 0.00 O ATOM 99 CB CYS A 179 8.623 -0.212 -2.107 1.00 0.00 C ATOM 100 SG CYS A 179 8.441 0.259 -3.865 1.00 0.00 S ATOM 0 H CYS A 179 9.362 0.796 0.060 1.00 0.00 H new ATOM 0 HA CYS A 179 7.392 1.483 -1.872 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.662 -0.099 -1.797 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.363 -1.262 -1.975 1.00 0.00 H new ATOM 0 HG CYS A 179 9.213 -0.488 -4.597 1.00 0.00 H new ATOM 106 N VAL A 180 6.721 -0.881 0.326 1.00 0.00 N ATOM 107 CA VAL A 180 5.653 -1.669 0.915 1.00 0.00 C ATOM 108 C VAL A 180 4.415 -0.788 1.097 1.00 0.00 C ATOM 109 O VAL A 180 3.440 -0.922 0.361 1.00 0.00 O ATOM 110 CB VAL A 180 6.131 -2.305 2.222 1.00 0.00 C ATOM 111 CG1 VAL A 180 5.020 -2.300 3.273 1.00 0.00 C ATOM 112 CG2 VAL A 180 6.652 -3.724 1.981 1.00 0.00 C ATOM 0 H VAL A 180 7.626 -0.979 0.786 1.00 0.00 H new ATOM 0 HA VAL A 180 5.374 -2.489 0.253 1.00 0.00 H new ATOM 0 HB VAL A 180 6.956 -1.705 2.605 1.00 0.00 H new ATOM 0 HG11 VAL A 180 5.386 -2.758 4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 180 4.715 -1.273 3.475 1.00 0.00 H new ATOM 0 HG13 VAL A 180 4.165 -2.866 2.902 1.00 0.00 H new ATOM 0 HG21 VAL A 180 6.986 -4.154 2.925 1.00 0.00 H new ATOM 0 HG22 VAL A 180 5.854 -4.339 1.564 1.00 0.00 H new ATOM 0 HG23 VAL A 180 7.488 -3.691 1.282 1.00 0.00 H new ATOM 122 N ASN A 181 4.496 0.094 2.082 1.00 0.00 N ATOM 123 CA ASN A 181 3.395 0.997 2.371 1.00 0.00 C ATOM 124 C ASN A 181 2.943 1.674 1.075 1.00 0.00 C ATOM 125 O ASN A 181 1.748 1.746 0.791 1.00 0.00 O ATOM 126 CB ASN A 181 3.822 2.091 3.351 1.00 0.00 C ATOM 127 CG ASN A 181 2.663 2.488 4.269 1.00 0.00 C ATOM 128 OD1 ASN A 181 1.666 3.048 3.845 1.00 0.00 O ATOM 129 ND2 ASN A 181 2.850 2.167 5.545 1.00 0.00 N ATOM 0 H ASN A 181 5.307 0.203 2.690 1.00 0.00 H new ATOM 0 HA ASN A 181 2.587 0.413 2.812 1.00 0.00 H new ATOM 0 HB2 ASN A 181 4.662 1.740 3.951 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.168 2.964 2.798 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.134 2.389 6.237 1.00 0.00 H new ATOM 0 HD22 ASN A 181 3.709 1.698 5.832 1.00 0.00 H new ATOM 136 N ILE A 182 3.923 2.153 0.322 1.00 0.00 N ATOM 137 CA ILE A 182 3.641 2.822 -0.937 1.00 0.00 C ATOM 138 C ILE A 182 2.742 1.928 -1.793 1.00 0.00 C ATOM 139 O ILE A 182 1.946 2.424 -2.589 1.00 0.00 O ATOM 140 CB ILE A 182 4.943 3.229 -1.630 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.592 4.420 -0.921 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.710 3.504 -3.117 1.00 0.00 C ATOM 143 CD1 ILE A 182 7.086 4.500 -1.242 1.00 0.00 C ATOM 0 H ILE A 182 4.913 2.091 0.560 1.00 0.00 H new ATOM 0 HA ILE A 182 3.096 3.750 -0.763 1.00 0.00 H new ATOM 0 HB ILE A 182 5.641 2.395 -1.563 1.00 0.00 H new ATOM 0 HG12 ILE A 182 5.100 5.343 -1.228 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.452 4.327 0.156 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.651 3.791 -3.586 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.325 2.604 -3.597 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.987 4.312 -3.229 1.00 0.00 H new ATOM 0 HD11 ILE A 182 7.524 5.355 -0.726 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.579 3.585 -0.912 1.00 0.00 H new ATOM 0 HD13 ILE A 182 7.221 4.617 -2.317 1.00 0.00 H new ATOM 155 N THR A 183 2.899 0.627 -1.601 1.00 0.00 N ATOM 156 CA THR A 183 2.110 -0.340 -2.346 1.00 0.00 C ATOM 157 C THR A 183 0.778 -0.601 -1.639 1.00 0.00 C ATOM 158 O THR A 183 -0.253 -0.754 -2.290 1.00 0.00 O ATOM 159 CB THR A 183 2.958 -1.601 -2.528 1.00 0.00 C ATOM 160 OG1 THR A 183 2.708 -1.996 -3.874 1.00 0.00 O ATOM 161 CG2 THR A 183 2.445 -2.777 -1.694 1.00 0.00 C ATOM 0 H THR A 183 3.561 0.219 -0.940 1.00 0.00 H new ATOM 0 HA THR A 183 1.848 0.040 -3.334 1.00 0.00 H new ATOM 0 HB THR A 183 3.991 -1.386 -2.256 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.220 -2.806 -4.078 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.082 -3.646 -1.860 1.00 0.00 H new ATOM 0 HG22 THR A 183 2.464 -2.510 -0.638 1.00 0.00 H new ATOM 0 HG23 THR A 183 1.423 -3.014 -1.990 1.00 0.00 H new ATOM 169 N ILE A 184 0.845 -0.642 -0.317 1.00 0.00 N ATOM 170 CA ILE A 184 -0.343 -0.880 0.485 1.00 0.00 C ATOM 171 C ILE A 184 -1.221 0.373 0.475 1.00 0.00 C ATOM 172 O ILE A 184 -2.387 0.323 0.862 1.00 0.00 O ATOM 173 CB ILE A 184 0.044 -1.349 1.889 1.00 0.00 C ATOM 174 CG1 ILE A 184 -0.957 -2.379 2.418 1.00 0.00 C ATOM 175 CG2 ILE A 184 0.199 -0.161 2.841 1.00 0.00 C ATOM 176 CD1 ILE A 184 -0.322 -3.252 3.503 1.00 0.00 C ATOM 0 H ILE A 184 1.703 -0.514 0.219 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.936 -1.688 0.056 1.00 0.00 H new ATOM 0 HB ILE A 184 1.014 -1.843 1.829 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -1.831 -1.868 2.822 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -1.306 -3.007 1.598 1.00 0.00 H new ATOM 0 HG21 ILE A 184 0.474 -0.522 3.832 1.00 0.00 H new ATOM 0 HG22 ILE A 184 0.977 0.505 2.468 1.00 0.00 H new ATOM 0 HG23 ILE A 184 -0.744 0.382 2.902 1.00 0.00 H new ATOM 0 HD11 ILE A 184 -1.054 -3.976 3.862 1.00 0.00 H new ATOM 0 HD12 ILE A 184 0.537 -3.780 3.089 1.00 0.00 H new ATOM 0 HD13 ILE A 184 0.004 -2.623 4.332 1.00 0.00 H new ATOM 188 N LYS A 185 -0.625 1.470 0.028 1.00 0.00 N ATOM 189 CA LYS A 185 -1.338 2.734 -0.038 1.00 0.00 C ATOM 190 C LYS A 185 -2.784 2.478 -0.466 1.00 0.00 C ATOM 191 O LYS A 185 -3.716 2.732 0.297 1.00 0.00 O ATOM 192 CB LYS A 185 -0.595 3.722 -0.940 1.00 0.00 C ATOM 193 CG LYS A 185 -1.020 5.162 -0.644 1.00 0.00 C ATOM 194 CD LYS A 185 -0.291 5.708 0.585 1.00 0.00 C ATOM 195 CE LYS A 185 1.019 6.391 0.187 1.00 0.00 C ATOM 196 NZ LYS A 185 2.177 5.549 0.564 1.00 0.00 N ATOM 0 H LYS A 185 0.343 1.509 -0.292 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.375 3.202 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.480 3.618 -0.791 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.796 3.487 -1.985 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -0.807 5.792 -1.507 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -2.097 5.200 -0.479 1.00 0.00 H new ATOM 0 HD2 LYS A 185 -0.932 6.419 1.107 1.00 0.00 H new ATOM 0 HD3 LYS A 185 -0.085 4.895 1.281 1.00 0.00 H new ATOM 0 HE2 LYS A 185 1.029 6.574 -0.888 1.00 0.00 H new ATOM 0 HE3 LYS A 185 1.093 7.362 0.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 2.959 5.716 -0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 2.484 5.793 1.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 1.902 4.546 0.531 1.00 0.00 H new