USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 108 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 9 CYS SG : rot -18:sc= 0.0713 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.012 4.399 6.066 1.00 25.00 N ATOM 130 CA CYS A 9 7.369 3.856 6.185 1.00 25.00 C ATOM 131 C CYS A 9 7.588 3.205 7.553 1.00 25.00 C ATOM 132 O CYS A 9 6.682 3.136 8.363 1.00 25.00 O ATOM 133 CB CYS A 9 8.421 4.941 5.921 1.00 25.00 C ATOM 134 SG CYS A 9 9.904 4.324 5.065 1.00 25.00 S ATOM 0 HA CYS A 9 7.484 3.083 5.426 1.00 25.00 H new ATOM 0 HB2 CYS A 9 7.971 5.734 5.324 1.00 25.00 H new ATOM 0 HB3 CYS A 9 8.718 5.386 6.871 1.00 25.00 H new ATOM 0 HG CYS A 9 9.963 3.030 5.177 1.00 25.00 H new ATOM 139 N GLY A 10 8.771 2.652 7.766 1.00 25.00 N ATOM 140 CA GLY A 10 9.080 2.011 9.044 1.00 25.00 C ATOM 141 C GLY A 10 8.161 0.853 9.401 1.00 25.00 C ATOM 142 O GLY A 10 7.906 0.598 10.565 1.00 25.00 O ATOM 0 H GLY A 10 9.528 2.631 7.083 1.00 25.00 H new ATOM 0 HA2 GLY A 10 10.108 1.649 9.017 1.00 25.00 H new ATOM 0 HA3 GLY A 10 9.027 2.759 9.835 1.00 25.00 H new ATOM 146 N GLY A 11 7.625 0.178 8.392 1.00 25.00 N ATOM 147 CA GLY A 11 6.689 -0.917 8.622 1.00 25.00 C ATOM 148 C GLY A 11 5.236 -0.477 8.661 1.00 25.00 C ATOM 149 O GLY A 11 4.355 -1.274 8.378 1.00 25.00 O ATOM 0 H GLY A 11 7.821 0.368 7.409 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.813 -1.661 7.836 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.938 -1.404 9.565 1.00 25.00 H new ATOM 153 N GLU A 12 4.981 0.802 8.915 1.00 25.00 N ATOM 154 CA GLU A 12 3.610 1.331 8.921 1.00 25.00 C ATOM 155 C GLU A 12 2.975 1.182 7.544 1.00 25.00 C ATOM 156 O GLU A 12 1.775 1.047 7.407 1.00 25.00 O ATOM 157 CB GLU A 12 3.610 2.815 9.282 1.00 25.00 C ATOM 158 CG GLU A 12 4.077 3.138 10.691 1.00 25.00 C ATOM 159 CD GLU A 12 3.990 4.608 10.994 1.00 25.00 C ATOM 160 OE1 GLU A 12 3.369 5.069 11.907 1.00 25.00 O ATOM 161 OE2 GLU A 12 4.627 5.342 10.151 1.00 25.00 O ATOM 0 H GLU A 12 5.700 1.496 9.120 1.00 25.00 H new ATOM 0 HA GLU A 12 3.042 0.766 9.660 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.248 3.345 8.575 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.600 3.204 9.153 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.472 2.584 11.409 1.00 25.00 H new ATOM 0 HG3 GLU A 12 5.107 2.803 10.817 1.00 25.00 H new ATOM 168 N LEU A 13 3.809 1.179 6.516 1.00 25.00 N ATOM 169 CA LEU A 13 3.332 0.989 5.152 1.00 25.00 C ATOM 170 C LEU A 13 2.626 -0.349 5.003 1.00 25.00 C ATOM 171 O LEU A 13 1.590 -0.445 4.370 1.00 25.00 O ATOM 172 CB LEU A 13 4.503 1.027 4.173 1.00 25.00 C ATOM 173 CG LEU A 13 4.290 1.907 2.942 1.00 25.00 C ATOM 174 CD1 LEU A 13 5.519 1.780 2.058 1.00 25.00 C ATOM 175 CD2 LEU A 13 3.037 1.573 2.159 1.00 25.00 C ATOM 0 H LEU A 13 4.818 1.306 6.598 1.00 25.00 H new ATOM 0 HA LEU A 13 2.632 1.795 4.933 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.388 1.378 4.703 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.713 0.010 3.842 1.00 25.00 H new ATOM 0 HG LEU A 13 4.149 2.932 3.284 1.00 25.00 H new ATOM 0 HD11 LEU A 13 5.394 2.399 1.170 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.399 2.110 2.609 1.00 25.00 H new ATOM 0 HD13 LEU A 13 5.647 0.739 1.760 1.00 25.00 H new ATOM 0 HD21 LEU A 13 2.956 2.240 1.301 1.00 25.00 H new ATOM 0 HD22 LEU A 13 3.089 0.541 1.813 1.00 25.00 H new ATOM 0 HD23 LEU A 13 2.164 1.697 2.799 1.00 25.00 H new ATOM 187 N VAL A 14 3.215 -1.377 5.587 1.00 25.00 N ATOM 188 CA VAL A 14 2.658 -2.725 5.522 1.00 25.00 C ATOM 189 C VAL A 14 1.345 -2.752 6.291 1.00 25.00 C ATOM 190 O VAL A 14 0.391 -3.344 5.832 1.00 25.00 O ATOM 191 CB VAL A 14 3.659 -3.777 6.090 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.029 -5.178 6.163 1.00 25.00 C ATOM 193 CG2 VAL A 14 4.919 -3.827 5.199 1.00 25.00 C ATOM 0 H VAL A 14 4.084 -1.308 6.116 1.00 25.00 H new ATOM 0 HA VAL A 14 2.475 -2.988 4.480 1.00 25.00 H new ATOM 0 HB VAL A 14 3.926 -3.473 7.102 1.00 25.00 H new ATOM 0 HG11 VAL A 14 3.757 -5.884 6.564 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.155 -5.150 6.813 1.00 25.00 H new ATOM 0 HG13 VAL A 14 2.729 -5.494 5.164 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.617 -4.563 5.598 1.00 25.00 H new ATOM 0 HG22 VAL A 14 4.636 -4.107 4.184 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.394 -2.846 5.185 1.00 25.00 H new ATOM 203 N ASP A 15 1.280 -2.056 7.416 1.00 25.00 N ATOM 204 CA ASP A 15 0.036 -1.974 8.191 1.00 25.00 C ATOM 205 C ASP A 15 -1.091 -1.379 7.338 1.00 25.00 C ATOM 206 O ASP A 15 -2.170 -1.955 7.226 1.00 25.00 O ATOM 207 CB ASP A 15 0.257 -1.118 9.439 1.00 25.00 C ATOM 208 CG ASP A 15 -0.946 -1.108 10.353 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.322 -2.185 10.856 1.00 25.00 O ATOM 210 OD2 ASP A 15 -1.487 -0.010 10.604 1.00 25.00 O ATOM 0 H ASP A 15 2.064 -1.541 7.816 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.254 -2.980 8.494 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.122 -1.494 9.986 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.490 -0.096 9.139 1.00 25.00 H new ATOM 215 N THR A 16 -0.814 -0.271 6.665 1.00 25.00 N ATOM 216 CA THR A 16 -1.803 0.340 5.777 1.00 25.00 C ATOM 217 C THR A 16 -2.161 -0.585 4.615 1.00 25.00 C ATOM 218 O THR A 16 -3.318 -0.700 4.242 1.00 25.00 O ATOM 219 CB THR A 16 -1.276 1.663 5.194 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.712 2.442 6.247 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.393 2.474 4.552 1.00 25.00 C ATOM 0 H THR A 16 0.078 0.222 6.713 1.00 25.00 H new ATOM 0 HA THR A 16 -2.692 0.525 6.380 1.00 25.00 H new ATOM 0 HB THR A 16 -0.532 1.423 4.434 1.00 25.00 H new ATOM 0 HG1 THR A 16 -0.372 3.286 5.883 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.985 3.402 4.151 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.844 1.897 3.745 1.00 25.00 H new ATOM 0 HG23 THR A 16 -3.151 2.705 5.300 1.00 25.00 H new ATOM 229 N LEU A 17 -1.174 -1.264 4.054 1.00 25.00 N ATOM 230 CA LEU A 17 -1.417 -2.187 2.946 1.00 25.00 C ATOM 231 C LEU A 17 -2.322 -3.342 3.389 1.00 25.00 C ATOM 232 O LEU A 17 -3.192 -3.762 2.637 1.00 25.00 O ATOM 233 CB LEU A 17 -0.091 -2.722 2.399 1.00 25.00 C ATOM 234 CG LEU A 17 0.659 -1.768 1.452 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.152 -2.077 1.441 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.114 -1.866 0.025 1.00 25.00 C ATOM 0 H LEU A 17 -0.198 -1.197 4.343 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.927 -1.643 2.151 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.561 -2.961 3.240 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.284 -3.655 1.870 1.00 25.00 H new ATOM 0 HG LEU A 17 0.504 -0.755 1.823 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.661 -1.390 0.765 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.555 -1.961 2.447 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.309 -3.101 1.103 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.662 -1.181 -0.622 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.234 -2.886 -0.341 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.943 -1.601 0.020 1.00 25.00 H new ATOM 248 N GLN A 18 -2.158 -3.814 4.618 1.00 25.00 N ATOM 249 CA GLN A 18 -3.024 -4.867 5.158 1.00 25.00 C ATOM 250 C GLN A 18 -4.440 -4.329 5.385 1.00 25.00 C ATOM 251 O GLN A 18 -5.424 -5.012 5.115 1.00 25.00 O ATOM 252 CB GLN A 18 -2.469 -5.403 6.485 1.00 25.00 C ATOM 253 CG GLN A 18 -1.107 -6.095 6.375 1.00 25.00 C ATOM 254 CD GLN A 18 -1.182 -7.538 5.951 1.00 25.00 C ATOM 255 OE1 GLN A 18 -2.220 -8.049 5.581 1.00 25.00 O ATOM 256 NE2 GLN A 18 -0.058 -8.200 5.986 1.00 25.00 N ATOM 0 H GLN A 18 -1.437 -3.489 5.262 1.00 25.00 H new ATOM 0 HA GLN A 18 -3.055 -5.679 4.431 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.385 -4.575 7.189 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.187 -6.108 6.905 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -0.491 -5.549 5.660 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.603 -6.037 7.340 1.00 25.00 H new ATOM 0 HE21 GLN A 18 0.795 -7.740 6.302 1.00 25.00 H new ATOM 0 HE22 GLN A 18 -0.033 -9.178 5.697 1.00 25.00 H new ATOM 265 N PHE A 19 -4.544 -3.094 5.847 1.00 25.00 N ATOM 266 CA PHE A 19 -5.847 -2.464 6.068 1.00 25.00 C ATOM 267 C PHE A 19 -6.609 -2.297 4.746 1.00 25.00 C ATOM 268 O PHE A 19 -7.818 -2.494 4.680 1.00 25.00 O ATOM 269 CB PHE A 19 -5.645 -1.098 6.737 1.00 25.00 C ATOM 270 CG PHE A 19 -6.929 -0.402 7.096 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.581 -0.687 8.310 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.488 0.558 6.228 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.785 -0.025 8.660 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.693 1.225 6.566 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.337 0.936 7.786 1.00 25.00 C ATOM 0 H PHE A 19 -3.745 -2.503 6.078 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.440 -3.106 6.719 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.050 -1.231 7.640 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -5.070 -0.458 6.068 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.159 -1.419 8.983 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.993 0.788 5.296 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.278 -0.255 9.593 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.116 1.953 5.890 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.250 1.448 8.051 1.00 25.00 H new ATOM 285 N VAL A 20 -5.890 -1.944 3.689 1.00 25.00 N ATOM 286 CA VAL A 20 -6.495 -1.731 2.371 1.00 25.00 C ATOM 287 C VAL A 20 -6.760 -3.053 1.627 1.00 25.00 C ATOM 288 O VAL A 20 -7.811 -3.214 1.001 1.00 25.00 O ATOM 289 CB VAL A 20 -5.574 -0.792 1.506 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.086 -0.639 0.064 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.506 0.604 2.147 1.00 25.00 C ATOM 0 H VAL A 20 -4.881 -1.797 3.714 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.462 -1.254 2.527 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.588 -1.256 1.474 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.417 0.018 -0.492 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.117 -1.617 -0.417 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.088 -0.209 0.077 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.867 1.250 1.545 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.508 1.030 2.198 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -5.094 0.523 3.153 1.00 25.00 H new ATOM 301 N CYS A 21 -5.810 -3.979 1.657 1.00 25.00 N ATOM 302 CA CYS A 21 -5.900 -5.205 0.855 1.00 25.00 C ATOM 303 C CYS A 21 -5.228 -6.441 1.474 1.00 25.00 C ATOM 304 O CYS A 21 -4.717 -7.277 0.756 1.00 25.00 O ATOM 305 CB CYS A 21 -5.285 -4.940 -0.531 1.00 25.00 C ATOM 306 SG CYS A 21 -6.496 -4.386 -1.770 1.00 25.00 S ATOM 0 H CYS A 21 -4.966 -3.910 2.226 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.962 -5.445 0.797 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.505 -4.185 -0.435 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.805 -5.852 -0.887 1.00 25.00 H new ATOM 0 HG CYS A 21 -5.895 -4.184 -2.905 1.00 25.00 H new ATOM 311 N GLY A 22 -5.251 -6.593 2.787 1.00 25.00 N ATOM 312 CA GLY A 22 -4.626 -7.764 3.394 1.00 25.00 C ATOM 313 C GLY A 22 -5.247 -9.079 2.956 1.00 25.00 C ATOM 314 O GLY A 22 -4.544 -9.997 2.558 1.00 25.00 O ATOM 0 H GLY A 22 -5.683 -5.941 3.442 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -3.565 -7.771 3.143 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -4.696 -7.682 4.479 1.00 25.00 H new ATOM 318 N ASP A 23 -6.571 -9.143 2.978 1.00 25.00 N ATOM 319 CA ASP A 23 -7.311 -10.349 2.569 1.00 25.00 C ATOM 320 C ASP A 23 -7.072 -10.715 1.103 1.00 25.00 C ATOM 321 O ASP A 23 -6.859 -11.870 0.758 1.00 25.00 O ATOM 322 CB ASP A 23 -8.806 -10.092 2.772 1.00 25.00 C ATOM 323 CG ASP A 23 -9.669 -11.236 2.274 1.00 25.00 C ATOM 324 OD1 ASP A 23 -10.326 -11.052 1.225 1.00 25.00 O ATOM 325 OD2 ASP A 23 -9.748 -12.276 2.958 1.00 25.00 O ATOM 0 H ASP A 23 -7.167 -8.371 3.276 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.957 -11.180 3.179 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -9.002 -9.929 3.832 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -9.087 -9.177 2.251 1.00 25.00 H new ATOM 330 N ARG A 24 -7.100 -9.709 0.242 1.00 25.00 N ATOM 331 CA ARG A 24 -6.950 -9.910 -1.197 1.00 25.00 C ATOM 332 C ARG A 24 -5.495 -10.013 -1.629 1.00 25.00 C ATOM 333 O ARG A 24 -5.202 -10.316 -2.784 1.00 25.00 O ATOM 334 CB ARG A 24 -7.626 -8.746 -1.914 1.00 25.00 C ATOM 335 CG ARG A 24 -9.121 -8.698 -1.625 1.00 25.00 C ATOM 336 CD ARG A 24 -9.779 -7.480 -2.221 1.00 25.00 C ATOM 337 NE ARG A 24 -9.496 -6.246 -1.463 1.00 25.00 N ATOM 338 CZ ARG A 24 -10.110 -5.081 -1.648 1.00 25.00 C ATOM 339 NH1 ARG A 24 -11.041 -4.925 -2.559 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.799 -4.057 -0.907 1.00 25.00 N ATOM 0 H ARG A 24 -7.226 -8.735 0.516 1.00 25.00 H new ATOM 0 HA ARG A 24 -7.418 -10.859 -1.460 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -7.165 -7.809 -1.602 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.466 -8.838 -2.988 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -9.595 -9.596 -2.022 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -9.281 -8.704 -0.547 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.438 -7.355 -3.249 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.857 -7.638 -2.260 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.775 -6.290 -0.743 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -11.313 -5.711 -3.150 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -11.493 -4.018 -2.676 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -9.085 -4.148 -0.185 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -10.270 -3.163 -1.049 1.00 25.00 H new