USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=2 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 X(o=0,f=0) USER MOD Single : A 179 CYS SG : rot 180:sc= 0 USER MOD Single : A 181 ASN : amide:sc= -0.0927 X(o=-0.093,f=0) USER MOD Single : A 183 THR OG1 : rot 180:sc= 0 USER MOD Single : A 185 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 176 13.208 0.443 -0.218 1.00 0.00 N ATOM 50 CA VAL A 176 12.183 -0.529 -0.559 1.00 0.00 C ATOM 51 C VAL A 176 11.068 -0.475 0.488 1.00 0.00 C ATOM 52 O VAL A 176 9.888 -0.431 0.141 1.00 0.00 O ATOM 53 CB VAL A 176 12.805 -1.919 -0.698 1.00 0.00 C ATOM 54 CG1 VAL A 176 11.787 -3.011 -0.364 1.00 0.00 C ATOM 55 CG2 VAL A 176 13.388 -2.122 -2.097 1.00 0.00 C ATOM 0 HA VAL A 176 11.736 -0.290 -1.524 1.00 0.00 H new ATOM 0 HB VAL A 176 13.623 -1.993 0.019 1.00 0.00 H new ATOM 0 HG11 VAL A 176 12.255 -3.990 -0.471 1.00 0.00 H new ATOM 0 HG12 VAL A 176 11.441 -2.884 0.662 1.00 0.00 H new ATOM 0 HG13 VAL A 176 10.939 -2.938 -1.045 1.00 0.00 H new ATOM 0 HG21 VAL A 176 13.824 -3.118 -2.168 1.00 0.00 H new ATOM 0 HG22 VAL A 176 12.597 -2.018 -2.840 1.00 0.00 H new ATOM 0 HG23 VAL A 176 14.159 -1.374 -2.282 1.00 0.00 H new ATOM 65 N HIS A 177 11.479 -0.480 1.746 1.00 0.00 N ATOM 66 CA HIS A 177 10.530 -0.432 2.845 1.00 0.00 C ATOM 67 C HIS A 177 9.506 0.676 2.591 1.00 0.00 C ATOM 68 O HIS A 177 8.358 0.576 3.020 1.00 0.00 O ATOM 69 CB HIS A 177 11.256 -0.273 4.183 1.00 0.00 C ATOM 70 CG HIS A 177 10.448 -0.723 5.377 1.00 0.00 C ATOM 71 ND1 HIS A 177 9.607 0.125 6.077 1.00 0.00 N ATOM 72 CD2 HIS A 177 10.359 -1.941 5.985 1.00 0.00 C ATOM 73 CE1 HIS A 177 9.045 -0.560 7.061 1.00 0.00 C ATOM 74 NE2 HIS A 177 9.512 -1.841 7.003 1.00 0.00 N ATOM 0 H HIS A 177 12.458 -0.517 2.030 1.00 0.00 H new ATOM 0 HA HIS A 177 9.986 -1.375 2.902 1.00 0.00 H new ATOM 0 HB2 HIS A 177 12.185 -0.842 4.151 1.00 0.00 H new ATOM 0 HB3 HIS A 177 11.528 0.774 4.315 1.00 0.00 H new ATOM 0 HD2 HIS A 177 10.888 -2.835 5.689 1.00 0.00 H new ATOM 0 HE1 HIS A 177 8.341 -0.173 7.783 1.00 0.00 H new ATOM 0 HE2 HIS A 177 9.253 -2.597 7.637 1.00 0.00 H new ATOM 83 N ASP A 178 9.960 1.708 1.895 1.00 0.00 N ATOM 84 CA ASP A 178 9.098 2.834 1.578 1.00 0.00 C ATOM 85 C ASP A 178 8.146 2.440 0.447 1.00 0.00 C ATOM 86 O ASP A 178 6.960 2.763 0.488 1.00 0.00 O ATOM 87 CB ASP A 178 9.915 4.040 1.109 1.00 0.00 C ATOM 88 CG ASP A 178 9.309 5.403 1.446 1.00 0.00 C ATOM 89 OD1 ASP A 178 8.225 5.404 2.068 1.00 0.00 O ATOM 90 OD2 ASP A 178 9.942 6.414 1.071 1.00 0.00 O ATOM 0 H ASP A 178 10.914 1.788 1.542 1.00 0.00 H new ATOM 0 HA ASP A 178 8.548 3.100 2.480 1.00 0.00 H new ATOM 0 HB2 ASP A 178 10.909 3.981 1.553 1.00 0.00 H new ATOM 0 HB3 ASP A 178 10.044 3.974 0.029 1.00 0.00 H new ATOM 95 N CYS A 179 8.702 1.747 -0.536 1.00 0.00 N ATOM 96 CA CYS A 179 7.917 1.306 -1.676 1.00 0.00 C ATOM 97 C CYS A 179 6.871 0.304 -1.181 1.00 0.00 C ATOM 98 O CYS A 179 5.715 0.352 -1.597 1.00 0.00 O ATOM 99 CB CYS A 179 8.800 0.711 -2.775 1.00 0.00 C ATOM 100 SG CYS A 179 8.340 1.419 -4.399 1.00 0.00 S ATOM 0 H CYS A 179 9.686 1.480 -0.566 1.00 0.00 H new ATOM 0 HA CYS A 179 7.415 2.162 -2.127 1.00 0.00 H new ATOM 0 HB2 CYS A 179 9.849 0.918 -2.562 1.00 0.00 H new ATOM 0 HB3 CYS A 179 8.687 -0.373 -2.796 1.00 0.00 H new ATOM 0 HG CYS A 179 9.097 0.909 -5.325 1.00 0.00 H new ATOM 106 N VAL A 180 7.316 -0.580 -0.300 1.00 0.00 N ATOM 107 CA VAL A 180 6.434 -1.591 0.256 1.00 0.00 C ATOM 108 C VAL A 180 5.132 -0.930 0.714 1.00 0.00 C ATOM 109 O VAL A 180 4.095 -1.077 0.069 1.00 0.00 O ATOM 110 CB VAL A 180 7.147 -2.349 1.378 1.00 0.00 C ATOM 111 CG1 VAL A 180 6.182 -2.673 2.520 1.00 0.00 C ATOM 112 CG2 VAL A 180 7.812 -3.618 0.845 1.00 0.00 C ATOM 0 H VAL A 180 8.276 -0.617 0.042 1.00 0.00 H new ATOM 0 HA VAL A 180 6.174 -2.330 -0.502 1.00 0.00 H new ATOM 0 HB VAL A 180 7.930 -1.702 1.775 1.00 0.00 H new ATOM 0 HG11 VAL A 180 6.714 -3.212 3.304 1.00 0.00 H new ATOM 0 HG12 VAL A 180 5.776 -1.747 2.927 1.00 0.00 H new ATOM 0 HG13 VAL A 180 5.367 -3.292 2.143 1.00 0.00 H new ATOM 0 HG21 VAL A 180 8.312 -4.138 1.662 1.00 0.00 H new ATOM 0 HG22 VAL A 180 7.055 -4.270 0.409 1.00 0.00 H new ATOM 0 HG23 VAL A 180 8.544 -3.352 0.083 1.00 0.00 H new ATOM 122 N ASN A 181 5.229 -0.215 1.826 1.00 0.00 N ATOM 123 CA ASN A 181 4.072 0.469 2.379 1.00 0.00 C ATOM 124 C ASN A 181 3.387 1.276 1.274 1.00 0.00 C ATOM 125 O ASN A 181 2.165 1.229 1.133 1.00 0.00 O ATOM 126 CB ASN A 181 4.484 1.440 3.487 1.00 0.00 C ATOM 127 CG ASN A 181 3.410 1.520 4.574 1.00 0.00 C ATOM 128 OD1 ASN A 181 2.750 2.529 4.757 1.00 0.00 O ATOM 129 ND2 ASN A 181 3.272 0.402 5.281 1.00 0.00 N ATOM 0 H ASN A 181 6.091 -0.095 2.359 1.00 0.00 H new ATOM 0 HA ASN A 181 3.400 -0.284 2.791 1.00 0.00 H new ATOM 0 HB2 ASN A 181 5.428 1.117 3.926 1.00 0.00 H new ATOM 0 HB3 ASN A 181 4.652 2.430 3.064 1.00 0.00 H new ATOM 0 HD21 ASN A 181 2.580 0.354 6.029 1.00 0.00 H new ATOM 0 HD22 ASN A 181 3.858 -0.407 5.075 1.00 0.00 H new ATOM 136 N ILE A 182 4.202 1.996 0.519 1.00 0.00 N ATOM 137 CA ILE A 182 3.690 2.812 -0.569 1.00 0.00 C ATOM 138 C ILE A 182 2.806 1.951 -1.474 1.00 0.00 C ATOM 139 O ILE A 182 1.867 2.453 -2.089 1.00 0.00 O ATOM 140 CB ILE A 182 4.838 3.503 -1.308 1.00 0.00 C ATOM 141 CG1 ILE A 182 5.430 4.634 -0.464 1.00 0.00 C ATOM 142 CG2 ILE A 182 4.388 3.990 -2.687 1.00 0.00 C ATOM 143 CD1 ILE A 182 6.854 4.966 -0.915 1.00 0.00 C ATOM 0 H ILE A 182 5.214 2.032 0.639 1.00 0.00 H new ATOM 0 HA ILE A 182 3.063 3.615 -0.180 1.00 0.00 H new ATOM 0 HB ILE A 182 5.631 2.773 -1.469 1.00 0.00 H new ATOM 0 HG12 ILE A 182 4.802 5.521 -0.547 1.00 0.00 H new ATOM 0 HG13 ILE A 182 5.436 4.344 0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 182 5.223 4.477 -3.191 1.00 0.00 H new ATOM 0 HG22 ILE A 182 4.052 3.140 -3.281 1.00 0.00 H new ATOM 0 HG23 ILE A 182 3.569 4.700 -2.573 1.00 0.00 H new ATOM 0 HD11 ILE A 182 7.252 5.773 -0.299 1.00 0.00 H new ATOM 0 HD12 ILE A 182 7.485 4.083 -0.808 1.00 0.00 H new ATOM 0 HD13 ILE A 182 6.841 5.279 -1.959 1.00 0.00 H new ATOM 155 N THR A 183 3.138 0.669 -1.525 1.00 0.00 N ATOM 156 CA THR A 183 2.386 -0.266 -2.344 1.00 0.00 C ATOM 157 C THR A 183 1.189 -0.814 -1.566 1.00 0.00 C ATOM 158 O THR A 183 0.110 -0.997 -2.127 1.00 0.00 O ATOM 159 CB THR A 183 3.349 -1.354 -2.823 1.00 0.00 C ATOM 160 OG1 THR A 183 2.988 -1.561 -4.187 1.00 0.00 O ATOM 161 CG2 THR A 183 3.083 -2.707 -2.158 1.00 0.00 C ATOM 0 H THR A 183 3.917 0.256 -1.013 1.00 0.00 H new ATOM 0 HA THR A 183 1.965 0.226 -3.221 1.00 0.00 H new ATOM 0 HB THR A 183 4.375 -1.045 -2.620 1.00 0.00 H new ATOM 0 HG1 THR A 183 3.565 -2.251 -4.577 1.00 0.00 H new ATOM 0 HG21 THR A 183 3.794 -3.443 -2.533 1.00 0.00 H new ATOM 0 HG22 THR A 183 3.197 -2.610 -1.078 1.00 0.00 H new ATOM 0 HG23 THR A 183 2.068 -3.032 -2.388 1.00 0.00 H new ATOM 169 N ILE A 184 1.419 -1.060 -0.284 1.00 0.00 N ATOM 170 CA ILE A 184 0.373 -1.583 0.577 1.00 0.00 C ATOM 171 C ILE A 184 -0.647 -0.479 0.862 1.00 0.00 C ATOM 172 O ILE A 184 -1.753 -0.755 1.326 1.00 0.00 O ATOM 173 CB ILE A 184 0.977 -2.202 1.839 1.00 0.00 C ATOM 174 CG1 ILE A 184 0.181 -3.431 2.283 1.00 0.00 C ATOM 175 CG2 ILE A 184 1.098 -1.163 2.955 1.00 0.00 C ATOM 176 CD1 ILE A 184 1.100 -4.635 2.491 1.00 0.00 C ATOM 0 H ILE A 184 2.315 -0.906 0.179 1.00 0.00 H new ATOM 0 HA ILE A 184 -0.162 -2.391 0.078 1.00 0.00 H new ATOM 0 HB ILE A 184 1.986 -2.541 1.604 1.00 0.00 H new ATOM 0 HG12 ILE A 184 -0.349 -3.210 3.209 1.00 0.00 H new ATOM 0 HG13 ILE A 184 -0.573 -3.670 1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 184 1.530 -1.629 3.841 1.00 0.00 H new ATOM 0 HG22 ILE A 184 1.740 -0.347 2.624 1.00 0.00 H new ATOM 0 HG23 ILE A 184 0.110 -0.772 3.196 1.00 0.00 H new ATOM 0 HD11 ILE A 184 0.508 -5.494 2.806 1.00 0.00 H new ATOM 0 HD12 ILE A 184 1.610 -4.869 1.557 1.00 0.00 H new ATOM 0 HD13 ILE A 184 1.838 -4.401 3.259 1.00 0.00 H new ATOM 188 N LYS A 185 -0.240 0.748 0.571 1.00 0.00 N ATOM 189 CA LYS A 185 -1.105 1.895 0.790 1.00 0.00 C ATOM 190 C LYS A 185 -2.538 1.531 0.395 1.00 0.00 C ATOM 191 O LYS A 185 -3.433 1.519 1.238 1.00 0.00 O ATOM 192 CB LYS A 185 -0.560 3.124 0.060 1.00 0.00 C ATOM 193 CG LYS A 185 -1.127 4.413 0.658 1.00 0.00 C ATOM 194 CD LYS A 185 -0.018 5.441 0.895 1.00 0.00 C ATOM 195 CE LYS A 185 -0.495 6.555 1.831 1.00 0.00 C ATOM 196 NZ LYS A 185 0.527 7.622 1.929 1.00 0.00 N ATOM 0 H LYS A 185 0.677 0.973 0.185 1.00 0.00 H new ATOM 0 HA LYS A 185 -1.123 2.162 1.847 1.00 0.00 H new ATOM 0 HB2 LYS A 185 0.528 3.137 0.124 1.00 0.00 H new ATOM 0 HB3 LYS A 185 -0.816 3.066 -0.998 1.00 0.00 H new ATOM 0 HG2 LYS A 185 -1.877 4.830 -0.013 1.00 0.00 H new ATOM 0 HG3 LYS A 185 -1.630 4.191 1.599 1.00 0.00 H new ATOM 0 HD2 LYS A 185 0.854 4.948 1.325 1.00 0.00 H new ATOM 0 HD3 LYS A 185 0.295 5.870 -0.057 1.00 0.00 H new ATOM 0 HE2 LYS A 185 -1.431 6.973 1.461 1.00 0.00 H new ATOM 0 HE3 LYS A 185 -0.698 6.145 2.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 185 0.188 8.370 2.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 185 1.411 7.222 2.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 185 0.700 8.024 0.986 1.00 0.00 H new