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 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 77:sc= 0.438 USER MOD Single : A 18 GLN : amide:sc= -0.354 X(o=-0.35,f=-0.33) USER MOD Single : A 21 CYS SG : rot 88:sc= -0.825 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.270 4.528 6.106 1.00 25.00 N ATOM 130 CA CYS A 9 7.467 3.731 5.862 1.00 25.00 C ATOM 131 C CYS A 9 7.511 2.511 6.774 1.00 25.00 C ATOM 132 O CYS A 9 6.757 2.419 7.736 1.00 25.00 O ATOM 133 CB CYS A 9 8.700 4.606 6.114 1.00 25.00 C ATOM 134 SG CYS A 9 10.079 4.314 4.958 1.00 25.00 S ATOM 0 HA CYS A 9 7.453 3.380 4.830 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.406 5.654 6.052 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.052 4.433 7.131 1.00 25.00 H new ATOM 0 HG CYS A 9 11.069 5.103 5.255 1.00 25.00 H new ATOM 139 N GLY A 10 8.419 1.590 6.487 1.00 25.00 N ATOM 140 CA GLY A 10 8.600 0.433 7.348 1.00 25.00 C ATOM 141 C GLY A 10 7.363 -0.437 7.455 1.00 25.00 C ATOM 142 O GLY A 10 6.615 -0.605 6.493 1.00 25.00 O ATOM 0 H GLY A 10 9.035 1.620 5.674 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.426 -0.168 6.968 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.884 0.772 8.344 1.00 25.00 H new ATOM 146 N GLY A 11 7.145 -0.984 8.643 1.00 25.00 N ATOM 147 CA GLY A 11 5.999 -1.846 8.878 1.00 25.00 C ATOM 148 C GLY A 11 4.679 -1.103 8.856 1.00 25.00 C ATOM 149 O GLY A 11 3.651 -1.701 8.616 1.00 25.00 O ATOM 0 H GLY A 11 7.746 -0.846 9.456 1.00 25.00 H new ATOM 0 HA2 GLY A 11 5.980 -2.629 8.120 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.115 -2.339 9.843 1.00 25.00 H new ATOM 153 N GLU A 12 4.707 0.205 9.064 1.00 25.00 N ATOM 154 CA GLU A 12 3.481 1.006 9.053 1.00 25.00 C ATOM 155 C GLU A 12 2.929 1.072 7.619 1.00 25.00 C ATOM 156 O GLU A 12 1.720 1.153 7.401 1.00 25.00 O ATOM 157 CB GLU A 12 3.774 2.407 9.619 1.00 25.00 C ATOM 158 CG GLU A 12 4.291 2.364 11.084 1.00 25.00 C ATOM 159 CD GLU A 12 4.631 3.743 11.665 1.00 25.00 C ATOM 160 OE1 GLU A 12 5.204 4.574 10.928 1.00 25.00 O ATOM 161 OE2 GLU A 12 4.409 3.960 12.894 1.00 25.00 O ATOM 0 H GLU A 12 5.559 0.737 9.242 1.00 25.00 H new ATOM 0 HA GLU A 12 2.722 0.545 9.685 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.515 2.901 8.991 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.867 3.009 9.575 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.535 1.893 11.712 1.00 25.00 H new ATOM 0 HG3 GLU A 12 5.179 1.734 11.127 1.00 25.00 H new ATOM 168 N LEU A 13 3.816 0.948 6.637 1.00 25.00 N ATOM 169 CA LEU A 13 3.389 0.883 5.239 1.00 25.00 C ATOM 170 C LEU A 13 2.713 -0.452 4.976 1.00 25.00 C ATOM 171 O LEU A 13 1.677 -0.528 4.330 1.00 25.00 O ATOM 172 CB LEU A 13 4.590 1.038 4.299 1.00 25.00 C ATOM 173 CG LEU A 13 4.373 1.943 3.075 1.00 25.00 C ATOM 174 CD1 LEU A 13 5.654 1.983 2.255 1.00 25.00 C ATOM 175 CD2 LEU A 13 3.214 1.520 2.199 1.00 25.00 C ATOM 0 H LEU A 13 4.825 0.891 6.778 1.00 25.00 H new ATOM 0 HA LEU A 13 2.689 1.697 5.051 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.428 1.432 4.874 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.882 0.048 3.948 1.00 25.00 H new ATOM 0 HG LEU A 13 4.118 2.933 3.453 1.00 25.00 H new ATOM 0 HD11 LEU A 13 5.509 2.623 1.385 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.465 2.380 2.866 1.00 25.00 H new ATOM 0 HD13 LEU A 13 5.907 0.975 1.926 1.00 25.00 H new ATOM 0 HD21 LEU A 13 3.125 2.207 1.357 1.00 25.00 H new ATOM 0 HD22 LEU A 13 3.389 0.510 1.827 1.00 25.00 H new ATOM 0 HD23 LEU A 13 2.293 1.538 2.781 1.00 25.00 H new ATOM 187 N VAL A 14 3.322 -1.503 5.498 1.00 25.00 N ATOM 188 CA VAL A 14 2.818 -2.862 5.329 1.00 25.00 C ATOM 189 C VAL A 14 1.451 -3.004 6.008 1.00 25.00 C ATOM 190 O VAL A 14 0.551 -3.632 5.464 1.00 25.00 O ATOM 191 CB VAL A 14 3.836 -3.890 5.907 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.310 -5.315 5.784 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.188 -3.771 5.165 1.00 25.00 C ATOM 0 H VAL A 14 4.178 -1.442 6.050 1.00 25.00 H new ATOM 0 HA VAL A 14 2.696 -3.067 4.265 1.00 25.00 H new ATOM 0 HB VAL A 14 3.977 -3.665 6.964 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.042 -6.010 6.196 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.374 -5.406 6.335 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.138 -5.550 4.734 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.893 -4.493 5.576 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.040 -3.972 4.104 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.585 -2.764 5.292 1.00 25.00 H new ATOM 203 N ASP A 15 1.289 -2.374 7.162 1.00 25.00 N ATOM 204 CA ASP A 15 0.011 -2.379 7.880 1.00 25.00 C ATOM 205 C ASP A 15 -1.088 -1.727 7.043 1.00 25.00 C ATOM 206 O ASP A 15 -2.151 -2.298 6.838 1.00 25.00 O ATOM 207 CB ASP A 15 0.167 -1.619 9.198 1.00 25.00 C ATOM 208 CG ASP A 15 -1.111 -1.593 10.006 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.331 -2.528 10.802 1.00 25.00 O ATOM 210 OD2 ASP A 15 -1.877 -0.619 9.869 1.00 25.00 O ATOM 0 H ASP A 15 2.028 -1.848 7.628 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.273 -3.413 8.076 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.957 -2.082 9.789 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.482 -0.597 8.989 1.00 25.00 H new ATOM 215 N THR A 16 -0.804 -0.556 6.494 1.00 25.00 N ATOM 216 CA THR A 16 -1.777 0.143 5.653 1.00 25.00 C ATOM 217 C THR A 16 -2.098 -0.660 4.389 1.00 25.00 C ATOM 218 O THR A 16 -3.240 -0.685 3.940 1.00 25.00 O ATOM 219 CB THR A 16 -1.255 1.530 5.259 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.917 2.257 6.442 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.307 2.337 4.505 1.00 25.00 C ATOM 0 H THR A 16 0.084 -0.068 6.611 1.00 25.00 H new ATOM 0 HA THR A 16 -2.691 0.255 6.236 1.00 25.00 H new ATOM 0 HB THR A 16 -0.388 1.384 4.614 1.00 25.00 H new ATOM 0 HG1 THR A 16 -0.063 1.930 6.794 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.898 3.313 4.244 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.590 1.807 3.596 1.00 25.00 H new ATOM 0 HG23 THR A 16 -3.186 2.469 5.136 1.00 25.00 H new ATOM 229 N LEU A 17 -1.108 -1.347 3.832 1.00 25.00 N ATOM 230 CA LEU A 17 -1.337 -2.196 2.662 1.00 25.00 C ATOM 231 C LEU A 17 -2.275 -3.347 3.035 1.00 25.00 C ATOM 232 O LEU A 17 -3.172 -3.687 2.273 1.00 25.00 O ATOM 233 CB LEU A 17 -0.005 -2.752 2.131 1.00 25.00 C ATOM 234 CG LEU A 17 0.827 -1.781 1.275 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.314 -2.107 1.338 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.364 -1.808 -0.184 1.00 25.00 C ATOM 0 H LEU A 17 -0.144 -1.336 4.166 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.798 -1.596 1.877 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.600 -3.069 2.980 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.214 -3.643 1.538 1.00 25.00 H new ATOM 0 HG LEU A 17 0.673 -0.783 1.686 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.868 -1.400 0.721 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.659 -2.036 2.370 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.481 -3.119 0.968 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.967 -1.114 -0.770 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.479 -2.815 -0.584 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.684 -1.514 -0.239 1.00 25.00 H new ATOM 248 N GLN A 18 -2.110 -3.920 4.220 1.00 25.00 N ATOM 249 CA GLN A 18 -3.011 -4.980 4.678 1.00 25.00 C ATOM 250 C GLN A 18 -4.410 -4.426 4.922 1.00 25.00 C ATOM 251 O GLN A 18 -5.394 -5.082 4.625 1.00 25.00 O ATOM 252 CB GLN A 18 -2.489 -5.629 5.962 1.00 25.00 C ATOM 253 CG GLN A 18 -1.286 -6.524 5.743 1.00 25.00 C ATOM 254 CD GLN A 18 -0.783 -7.148 7.025 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.551 -7.546 7.880 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.513 -7.259 7.150 1.00 25.00 N ATOM 0 H GLN A 18 -1.370 -3.675 4.878 1.00 25.00 H new ATOM 0 HA GLN A 18 -3.055 -5.737 3.895 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.225 -4.847 6.673 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.289 -6.214 6.415 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.549 -7.313 5.038 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.484 -5.943 5.287 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.128 -6.914 6.413 1.00 25.00 H new ATOM 0 HE22 GLN A 18 0.910 -7.691 7.985 1.00 25.00 H new ATOM 265 N PHE A 19 -4.508 -3.209 5.427 1.00 25.00 N ATOM 266 CA PHE A 19 -5.808 -2.579 5.647 1.00 25.00 C ATOM 267 C PHE A 19 -6.550 -2.330 4.327 1.00 25.00 C ATOM 268 O PHE A 19 -7.716 -2.690 4.181 1.00 25.00 O ATOM 269 CB PHE A 19 -5.621 -1.250 6.390 1.00 25.00 C ATOM 270 CG PHE A 19 -6.911 -0.524 6.659 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.696 -0.853 7.778 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.350 0.497 5.791 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.920 -0.177 8.031 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.569 1.178 6.030 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.356 0.839 7.151 1.00 25.00 C ATOM 0 H PHE A 19 -3.708 -2.635 5.693 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.410 -3.261 6.248 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.117 -1.441 7.337 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.966 -0.605 5.804 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.365 -1.628 8.453 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.750 0.763 4.934 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.515 -0.439 8.893 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.895 1.955 5.355 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.287 1.354 7.336 1.00 25.00 H new ATOM 285 N VAL A 20 -5.886 -1.691 3.374 1.00 25.00 N ATOM 286 CA VAL A 20 -6.537 -1.300 2.120 1.00 25.00 C ATOM 287 C VAL A 20 -6.797 -2.494 1.184 1.00 25.00 C ATOM 288 O VAL A 20 -7.774 -2.493 0.423 1.00 25.00 O ATOM 289 CB VAL A 20 -5.703 -0.170 1.407 1.00 25.00 C ATOM 290 CG1 VAL A 20 -4.445 -0.704 0.778 1.00 25.00 C ATOM 291 CG2 VAL A 20 -6.512 0.539 0.341 1.00 25.00 C ATOM 0 H VAL A 20 -4.902 -1.431 3.439 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.521 -0.903 2.371 1.00 25.00 H new ATOM 0 HB VAL A 20 -5.436 0.538 2.191 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -3.903 0.111 0.299 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -3.817 -1.155 1.546 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -4.702 -1.456 0.032 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -5.901 1.311 -0.127 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.828 -0.180 -0.414 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -7.390 0.998 0.796 1.00 25.00 H new ATOM 301 N CYS A 21 -5.947 -3.514 1.233 1.00 25.00 N ATOM 302 CA CYS A 21 -6.088 -4.665 0.336 1.00 25.00 C ATOM 303 C CYS A 21 -6.775 -5.858 0.994 1.00 25.00 C ATOM 304 O CYS A 21 -7.334 -6.711 0.307 1.00 25.00 O ATOM 305 CB CYS A 21 -4.717 -5.108 -0.168 1.00 25.00 C ATOM 306 SG CYS A 21 -3.740 -3.765 -0.917 1.00 25.00 S ATOM 0 H CYS A 21 -5.158 -3.572 1.877 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.718 -4.333 -0.489 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.155 -5.534 0.663 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.850 -5.902 -0.903 1.00 25.00 H new ATOM 0 HG CYS A 21 -3.050 -3.163 0.006 1.00 25.00 H new ATOM 311 N GLY A 22 -6.751 -5.917 2.313 1.00 25.00 N ATOM 312 CA GLY A 22 -7.341 -7.037 3.025 1.00 25.00 C ATOM 313 C GLY A 22 -6.475 -8.279 2.942 1.00 25.00 C ATOM 314 O GLY A 22 -5.310 -8.234 2.540 1.00 25.00 O ATOM 0 H GLY A 22 -6.331 -5.206 2.912 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.488 -6.766 4.071 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.326 -7.253 2.610 1.00 25.00 H new ATOM 318 N ASP A 23 -7.082 -9.412 3.259 1.00 25.00 N ATOM 319 CA ASP A 23 -6.434 -10.729 3.201 1.00 25.00 C ATOM 320 C ASP A 23 -6.205 -11.175 1.760 1.00 25.00 C ATOM 321 O ASP A 23 -5.556 -12.179 1.495 1.00 25.00 O ATOM 322 CB ASP A 23 -7.333 -11.765 3.890 1.00 25.00 C ATOM 323 CG ASP A 23 -8.659 -11.980 3.148 1.00 25.00 C ATOM 324 OD1 ASP A 23 -9.017 -13.142 2.886 1.00 25.00 O ATOM 325 OD2 ASP A 23 -9.348 -10.971 2.834 1.00 25.00 O ATOM 0 H ASP A 23 -8.053 -9.452 3.569 1.00 25.00 H new ATOM 0 HA ASP A 23 -5.470 -10.651 3.703 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -6.801 -12.714 3.959 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -7.540 -11.441 4.910 1.00 25.00 H new ATOM 330 N ARG A 24 -6.745 -10.402 0.831 1.00 25.00 N ATOM 331 CA ARG A 24 -6.671 -10.701 -0.599 1.00 25.00 C ATOM 332 C ARG A 24 -5.266 -10.466 -1.158 1.00 25.00 C ATOM 333 O ARG A 24 -4.962 -10.888 -2.268 1.00 25.00 O ATOM 334 CB ARG A 24 -7.706 -9.851 -1.339 1.00 25.00 C ATOM 335 CG ARG A 24 -9.149 -10.108 -0.836 1.00 25.00 C ATOM 336 CD ARG A 24 -10.133 -9.029 -1.267 1.00 25.00 C ATOM 337 NE ARG A 24 -9.784 -7.722 -0.684 1.00 25.00 N ATOM 338 CZ ARG A 24 -10.599 -6.684 -0.561 1.00 25.00 C ATOM 339 NH1 ARG A 24 -11.851 -6.720 -0.947 1.00 25.00 N ATOM 340 NH2 ARG A 24 -10.139 -5.587 -0.031 1.00 25.00 N ATOM 0 H ARG A 24 -7.251 -9.543 1.045 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.892 -11.758 -0.748 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -7.463 -8.796 -1.213 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.652 -10.066 -2.406 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -9.491 -11.073 -1.209 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -9.142 -10.171 0.252 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -10.140 -8.954 -2.354 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -11.141 -9.309 -0.960 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.829 -7.605 -0.344 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -12.233 -7.571 -1.361 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -12.443 -5.898 -0.834 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -9.169 -5.539 0.280 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -10.749 -4.776 0.073 1.00 25.00 H new