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 78:sc= 0.99 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.439 4.657 6.222 1.00 25.00 N ATOM 130 CA CYS A 9 7.614 3.823 5.963 1.00 25.00 C ATOM 131 C CYS A 9 7.596 2.540 6.807 1.00 25.00 C ATOM 132 O CYS A 9 6.863 2.435 7.799 1.00 25.00 O ATOM 133 CB CYS A 9 8.879 4.617 6.303 1.00 25.00 C ATOM 134 SG CYS A 9 8.972 6.286 5.571 1.00 25.00 S ATOM 0 HA CYS A 9 7.601 3.542 4.910 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.950 4.709 7.387 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.747 4.045 5.974 1.00 25.00 H new ATOM 0 HG CYS A 9 10.083 6.857 5.932 1.00 25.00 H new ATOM 139 N GLY A 10 8.453 1.597 6.446 1.00 25.00 N ATOM 140 CA GLY A 10 8.655 0.405 7.249 1.00 25.00 C ATOM 141 C GLY A 10 7.437 -0.487 7.383 1.00 25.00 C ATOM 142 O GLY A 10 6.641 -0.650 6.452 1.00 25.00 O ATOM 0 H GLY A 10 9.020 1.636 5.599 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.467 -0.176 6.812 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.978 0.706 8.245 1.00 25.00 H new ATOM 146 N GLY A 11 7.294 -1.068 8.562 1.00 25.00 N ATOM 147 CA GLY A 11 6.181 -1.958 8.833 1.00 25.00 C ATOM 148 C GLY A 11 4.831 -1.258 8.832 1.00 25.00 C ATOM 149 O GLY A 11 3.825 -1.891 8.607 1.00 25.00 O ATOM 0 H GLY A 11 7.935 -0.939 9.345 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.170 -2.752 8.086 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.334 -2.434 9.802 1.00 25.00 H new ATOM 153 N GLU A 12 4.804 0.042 9.059 1.00 25.00 N ATOM 154 CA GLU A 12 3.516 0.753 9.094 1.00 25.00 C ATOM 155 C GLU A 12 2.930 0.808 7.689 1.00 25.00 C ATOM 156 O GLU A 12 1.719 0.844 7.516 1.00 25.00 O ATOM 157 CB GLU A 12 3.661 2.177 9.633 1.00 25.00 C ATOM 158 CG GLU A 12 3.969 2.256 11.131 1.00 25.00 C ATOM 159 CD GLU A 12 3.862 3.666 11.660 1.00 25.00 C ATOM 160 OE1 GLU A 12 3.609 3.931 12.802 1.00 25.00 O ATOM 161 OE2 GLU A 12 4.116 4.561 10.779 1.00 25.00 O ATOM 0 H GLU A 12 5.627 0.623 9.219 1.00 25.00 H new ATOM 0 HA GLU A 12 2.854 0.206 9.765 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.456 2.682 9.084 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.739 2.724 9.434 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.280 1.611 11.677 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.974 1.876 11.314 1.00 25.00 H new ATOM 168 N LEU A 13 3.804 0.804 6.687 1.00 25.00 N ATOM 169 CA LEU A 13 3.358 0.808 5.307 1.00 25.00 C ATOM 170 C LEU A 13 2.671 -0.532 5.039 1.00 25.00 C ATOM 171 O LEU A 13 1.626 -0.602 4.421 1.00 25.00 O ATOM 172 CB LEU A 13 4.549 0.998 4.354 1.00 25.00 C ATOM 173 CG LEU A 13 4.324 1.920 3.147 1.00 25.00 C ATOM 174 CD1 LEU A 13 5.609 1.953 2.318 1.00 25.00 C ATOM 175 CD2 LEU A 13 3.149 1.533 2.289 1.00 25.00 C ATOM 0 H LEU A 13 4.817 0.798 6.808 1.00 25.00 H new ATOM 0 HA LEU A 13 2.666 1.633 5.136 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.387 1.390 4.930 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.848 0.018 3.983 1.00 25.00 H new ATOM 0 HG LEU A 13 4.080 2.910 3.533 1.00 25.00 H new ATOM 0 HD11 LEU A 13 5.469 2.604 1.455 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.427 2.333 2.930 1.00 25.00 H new ATOM 0 HD13 LEU A 13 5.848 0.946 1.978 1.00 25.00 H new ATOM 0 HD21 LEU A 13 3.058 2.233 1.459 1.00 25.00 H new ATOM 0 HD22 LEU A 13 3.299 0.526 1.900 1.00 25.00 H new ATOM 0 HD23 LEU A 13 2.238 1.559 2.887 1.00 25.00 H new ATOM 187 N VAL A 14 3.285 -1.586 5.544 1.00 25.00 N ATOM 188 CA VAL A 14 2.765 -2.952 5.392 1.00 25.00 C ATOM 189 C VAL A 14 1.435 -3.107 6.114 1.00 25.00 C ATOM 190 O VAL A 14 0.509 -3.726 5.584 1.00 25.00 O ATOM 191 CB VAL A 14 3.782 -3.998 5.952 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.224 -5.417 5.861 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.092 -3.910 5.167 1.00 25.00 C ATOM 0 H VAL A 14 4.156 -1.530 6.071 1.00 25.00 H new ATOM 0 HA VAL A 14 2.617 -3.132 4.327 1.00 25.00 H new ATOM 0 HB VAL A 14 3.962 -3.770 7.003 1.00 25.00 H new ATOM 0 HG11 VAL A 14 3.955 -6.121 6.258 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.303 -5.484 6.441 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.015 -5.660 4.819 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.801 -4.640 5.558 1.00 25.00 H new ATOM 0 HG22 VAL A 14 4.900 -4.119 4.115 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.510 -2.908 5.268 1.00 25.00 H new ATOM 203 N ASP A 15 1.323 -2.529 7.296 1.00 25.00 N ATOM 204 CA ASP A 15 0.084 -2.575 8.089 1.00 25.00 C ATOM 205 C ASP A 15 -1.034 -1.912 7.287 1.00 25.00 C ATOM 206 O ASP A 15 -2.109 -2.465 7.085 1.00 25.00 O ATOM 207 CB ASP A 15 0.324 -1.842 9.420 1.00 25.00 C ATOM 208 CG ASP A 15 -0.793 -2.046 10.423 1.00 25.00 C ATOM 209 OD1 ASP A 15 -0.842 -1.265 11.394 1.00 25.00 O ATOM 210 OD2 ASP A 15 -1.559 -3.020 10.301 1.00 25.00 O ATOM 0 H ASP A 15 2.081 -2.012 7.743 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.206 -3.603 8.306 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.262 -2.189 9.854 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.438 -0.776 9.225 1.00 25.00 H new ATOM 215 N THR A 16 -0.743 -0.733 6.766 1.00 25.00 N ATOM 216 CA THR A 16 -1.700 0.006 5.929 1.00 25.00 C ATOM 217 C THR A 16 -2.093 -0.800 4.690 1.00 25.00 C ATOM 218 O THR A 16 -3.268 -0.859 4.318 1.00 25.00 O ATOM 219 CB THR A 16 -1.103 1.358 5.502 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.678 2.074 6.667 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.132 2.231 4.778 1.00 25.00 C ATOM 0 H THR A 16 0.149 -0.257 6.903 1.00 25.00 H new ATOM 0 HA THR A 16 -2.597 0.179 6.524 1.00 25.00 H new ATOM 0 HB THR A 16 -0.272 1.150 4.828 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.179 1.715 6.977 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.671 3.177 4.493 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.483 1.715 3.884 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.976 2.424 5.440 1.00 25.00 H new ATOM 229 N LEU A 17 -1.128 -1.456 4.063 1.00 25.00 N ATOM 230 CA LEU A 17 -1.399 -2.273 2.881 1.00 25.00 C ATOM 231 C LEU A 17 -2.309 -3.464 3.228 1.00 25.00 C ATOM 232 O LEU A 17 -3.204 -3.783 2.442 1.00 25.00 O ATOM 233 CB LEU A 17 -0.088 -2.799 2.291 1.00 25.00 C ATOM 234 CG LEU A 17 0.667 -1.800 1.389 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.154 -2.083 1.382 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.125 -1.817 -0.046 1.00 25.00 C ATOM 0 H LEU A 17 -0.149 -1.441 4.350 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.906 -1.643 2.150 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.569 -3.095 3.109 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.302 -3.698 1.713 1.00 25.00 H new ATOM 0 HG LEU A 17 0.503 -0.807 1.807 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.658 -1.363 0.738 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.545 -1.999 2.396 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.331 -3.091 1.007 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.680 -1.102 -0.653 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.240 -2.816 -0.467 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.931 -1.546 -0.039 1.00 25.00 H new ATOM 248 N GLN A 18 -2.102 -4.103 4.380 1.00 25.00 N ATOM 249 CA GLN A 18 -2.973 -5.204 4.786 1.00 25.00 C ATOM 250 C GLN A 18 -4.385 -4.678 5.042 1.00 25.00 C ATOM 251 O GLN A 18 -5.351 -5.347 4.732 1.00 25.00 O ATOM 252 CB GLN A 18 -2.421 -5.899 6.035 1.00 25.00 C ATOM 253 CG GLN A 18 -1.128 -6.685 5.776 1.00 25.00 C ATOM 254 CD GLN A 18 -0.526 -7.292 7.036 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.108 -7.259 8.090 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.656 -7.840 6.919 1.00 25.00 N ATOM 0 H GLN A 18 -1.353 -3.882 5.037 1.00 25.00 H new ATOM 0 HA GLN A 18 -3.010 -5.939 3.982 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.234 -5.151 6.805 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.178 -6.578 6.428 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.333 -7.481 5.060 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.395 -6.023 5.315 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.125 -7.853 6.013 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.109 -8.254 7.734 1.00 25.00 H new ATOM 265 N PHE A 19 -4.513 -3.472 5.583 1.00 25.00 N ATOM 266 CA PHE A 19 -5.845 -2.907 5.811 1.00 25.00 C ATOM 267 C PHE A 19 -6.578 -2.557 4.496 1.00 25.00 C ATOM 268 O PHE A 19 -7.750 -2.884 4.324 1.00 25.00 O ATOM 269 CB PHE A 19 -5.737 -1.638 6.680 1.00 25.00 C ATOM 270 CG PHE A 19 -7.086 -1.059 7.068 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.831 -1.617 8.126 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.612 0.059 6.374 1.00 25.00 C ATOM 273 CE1 PHE A 19 -9.086 -1.088 8.485 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.859 0.598 6.718 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.609 0.023 7.773 1.00 25.00 C ATOM 0 H PHE A 19 -3.735 -2.877 5.867 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.428 -3.673 6.322 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.176 -1.872 7.585 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -5.167 -0.883 6.139 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.434 -2.462 8.669 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -7.044 0.502 5.569 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.647 -1.525 9.298 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.247 1.450 6.180 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.575 0.428 8.035 1.00 25.00 H new ATOM 285 N VAL A 20 -5.907 -1.842 3.602 1.00 25.00 N ATOM 286 CA VAL A 20 -6.533 -1.370 2.357 1.00 25.00 C ATOM 287 C VAL A 20 -6.801 -2.528 1.394 1.00 25.00 C ATOM 288 O VAL A 20 -7.857 -2.585 0.766 1.00 25.00 O ATOM 289 CB VAL A 20 -5.623 -0.294 1.664 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.189 0.127 0.301 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.491 0.955 2.559 1.00 25.00 C ATOM 0 H VAL A 20 -4.929 -1.572 3.709 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.490 -0.917 2.616 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.643 -0.747 1.512 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.534 0.872 -0.150 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.252 -0.744 -0.352 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.184 0.552 0.436 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.857 1.691 2.065 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.478 1.384 2.733 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -5.044 0.674 3.513 1.00 25.00 H new ATOM 301 N CYS A 21 -5.858 -3.446 1.250 1.00 25.00 N ATOM 302 CA CYS A 21 -6.002 -4.537 0.280 1.00 25.00 C ATOM 303 C CYS A 21 -6.732 -5.725 0.887 1.00 25.00 C ATOM 304 O CYS A 21 -7.228 -6.615 0.183 1.00 25.00 O ATOM 305 CB CYS A 21 -4.619 -4.957 -0.198 1.00 25.00 C ATOM 306 SG CYS A 21 -3.678 -3.541 -0.858 1.00 25.00 S ATOM 0 H CYS A 21 -4.989 -3.464 1.784 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.596 -4.183 -0.562 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.069 -5.407 0.629 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.716 -5.721 -0.969 1.00 25.00 H new ATOM 0 HG CYS A 21 -2.506 -3.944 -1.251 1.00 25.00 H new ATOM 311 N GLY A 22 -6.795 -5.735 2.207 1.00 25.00 N ATOM 312 CA GLY A 22 -7.421 -6.817 2.919 1.00 25.00 C ATOM 313 C GLY A 22 -6.523 -8.039 2.840 1.00 25.00 C ATOM 314 O GLY A 22 -5.360 -7.991 2.424 1.00 25.00 O ATOM 0 H GLY A 22 -6.416 -4.999 2.803 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.588 -6.538 3.959 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.397 -7.038 2.488 1.00 25.00 H new ATOM 318 N ASP A 23 -7.102 -9.168 3.221 1.00 25.00 N ATOM 319 CA ASP A 23 -6.377 -10.447 3.229 1.00 25.00 C ATOM 320 C ASP A 23 -6.096 -10.976 1.822 1.00 25.00 C ATOM 321 O ASP A 23 -5.483 -12.010 1.631 1.00 25.00 O ATOM 322 CB ASP A 23 -7.199 -11.470 4.031 1.00 25.00 C ATOM 323 CG ASP A 23 -6.336 -12.592 4.602 1.00 25.00 C ATOM 324 OD1 ASP A 23 -5.247 -12.297 5.160 1.00 25.00 O ATOM 325 OD2 ASP A 23 -6.786 -13.757 4.571 1.00 25.00 O ATOM 0 H ASP A 23 -8.072 -9.233 3.530 1.00 25.00 H new ATOM 0 HA ASP A 23 -5.405 -10.284 3.694 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -7.713 -10.960 4.846 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -7.968 -11.898 3.388 1.00 25.00 H new ATOM 330 N ARG A 24 -6.530 -10.225 0.809 1.00 25.00 N ATOM 331 CA ARG A 24 -6.277 -10.629 -0.591 1.00 25.00 C ATOM 332 C ARG A 24 -4.824 -10.444 -1.016 1.00 25.00 C ATOM 333 O ARG A 24 -4.430 -10.881 -2.096 1.00 25.00 O ATOM 334 CB ARG A 24 -7.156 -9.808 -1.541 1.00 25.00 C ATOM 335 CG ARG A 24 -8.613 -9.796 -1.142 1.00 25.00 C ATOM 336 CD ARG A 24 -9.482 -9.910 -2.377 1.00 25.00 C ATOM 337 NE ARG A 24 -9.148 -8.894 -3.405 1.00 25.00 N ATOM 338 CZ ARG A 24 -9.743 -8.774 -4.587 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.739 -9.548 -4.952 1.00 25.00 N ATOM 340 NH2 ARG A 24 -9.332 -7.843 -5.409 1.00 25.00 N ATOM 0 H ARG A 24 -7.047 -9.353 0.917 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.515 -11.691 -0.646 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.786 -8.783 -1.573 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.065 -10.211 -2.550 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.821 -10.622 -0.462 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.845 -8.876 -0.606 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.369 -10.906 -2.806 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -10.528 -9.802 -2.092 1.00 25.00 H new ATOM 0 HE ARG A 24 -8.401 -8.234 -3.187 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -11.081 -10.271 -4.320 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -11.171 -9.426 -5.868 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -8.567 -7.225 -5.138 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -9.776 -7.735 -6.321 1.00 25.00 H new