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= 0.0886 USER MOD Single : A 16 THR OG1 : rot 75:sc= 0.961 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 21 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 5.936 5.015 6.584 1.00 25.00 N ATOM 130 CA CYS A 9 7.106 4.142 6.592 1.00 25.00 C ATOM 131 C CYS A 9 7.250 3.480 7.958 1.00 25.00 C ATOM 132 O CYS A 9 6.359 3.593 8.790 1.00 25.00 O ATOM 133 CB CYS A 9 8.356 4.968 6.266 1.00 25.00 C ATOM 134 SG CYS A 9 9.613 4.048 5.321 1.00 25.00 S ATOM 0 HA CYS A 9 6.986 3.362 5.840 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.060 5.850 5.698 1.00 25.00 H new ATOM 0 HB3 CYS A 9 8.800 5.322 7.196 1.00 25.00 H new ATOM 0 HG CYS A 9 10.632 4.821 5.088 1.00 25.00 H new ATOM 139 N GLY A 10 8.363 2.796 8.192 1.00 25.00 N ATOM 140 CA GLY A 10 8.613 2.201 9.501 1.00 25.00 C ATOM 141 C GLY A 10 7.659 1.079 9.861 1.00 25.00 C ATOM 142 O GLY A 10 7.318 0.902 11.016 1.00 25.00 O ATOM 0 H GLY A 10 9.099 2.640 7.503 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.633 1.818 9.526 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.546 2.979 10.261 1.00 25.00 H new ATOM 146 N GLY A 11 7.195 0.342 8.861 1.00 25.00 N ATOM 147 CA GLY A 11 6.254 -0.746 9.097 1.00 25.00 C ATOM 148 C GLY A 11 4.804 -0.308 9.017 1.00 25.00 C ATOM 149 O GLY A 11 3.949 -1.104 8.653 1.00 25.00 O ATOM 0 H GLY A 11 7.453 0.476 7.883 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.430 -1.535 8.366 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.444 -1.175 10.081 1.00 25.00 H new ATOM 153 N GLU A 12 4.538 0.971 9.258 1.00 25.00 N ATOM 154 CA GLU A 12 3.171 1.506 9.169 1.00 25.00 C ATOM 155 C GLU A 12 2.635 1.341 7.747 1.00 25.00 C ATOM 156 O GLU A 12 1.442 1.197 7.527 1.00 25.00 O ATOM 157 CB GLU A 12 3.151 2.999 9.533 1.00 25.00 C ATOM 158 CG GLU A 12 3.672 3.344 10.935 1.00 25.00 C ATOM 159 CD GLU A 12 2.667 3.059 12.014 1.00 25.00 C ATOM 160 OE1 GLU A 12 2.329 1.962 12.324 1.00 25.00 O ATOM 161 OE2 GLU A 12 2.219 4.129 12.594 1.00 25.00 O ATOM 0 H GLU A 12 5.244 1.660 9.516 1.00 25.00 H new ATOM 0 HA GLU A 12 2.545 0.953 9.869 1.00 25.00 H new ATOM 0 HB2 GLU A 12 3.747 3.542 8.799 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.127 3.363 9.445 1.00 25.00 H new ATOM 0 HG2 GLU A 12 4.580 2.774 11.131 1.00 25.00 H new ATOM 0 HG3 GLU A 12 3.944 4.399 10.967 1.00 25.00 H new ATOM 168 N LEU A 13 3.543 1.336 6.779 1.00 25.00 N ATOM 169 CA LEU A 13 3.167 1.138 5.382 1.00 25.00 C ATOM 170 C LEU A 13 2.559 -0.237 5.175 1.00 25.00 C ATOM 171 O LEU A 13 1.575 -0.390 4.477 1.00 25.00 O ATOM 172 CB LEU A 13 4.396 1.261 4.480 1.00 25.00 C ATOM 173 CG LEU A 13 4.229 2.143 3.236 1.00 25.00 C ATOM 174 CD1 LEU A 13 5.524 2.084 2.433 1.00 25.00 C ATOM 175 CD2 LEU A 13 3.059 1.771 2.357 1.00 25.00 C ATOM 0 H LEU A 13 4.543 1.466 6.933 1.00 25.00 H new ATOM 0 HA LEU A 13 2.434 1.903 5.126 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.220 1.656 5.074 1.00 25.00 H new ATOM 0 HB3 LEU A 13 4.687 0.262 4.157 1.00 25.00 H new ATOM 0 HG LEU A 13 4.014 3.153 3.586 1.00 25.00 H new ATOM 0 HD11 LEU A 13 5.428 2.705 1.542 1.00 25.00 H new ATOM 0 HD12 LEU A 13 6.348 2.451 3.044 1.00 25.00 H new ATOM 0 HD13 LEU A 13 5.722 1.054 2.138 1.00 25.00 H new ATOM 0 HD21 LEU A 13 3.017 2.446 1.502 1.00 25.00 H new ATOM 0 HD22 LEU A 13 3.180 0.747 2.005 1.00 25.00 H new ATOM 0 HD23 LEU A 13 2.134 1.852 2.929 1.00 25.00 H new ATOM 187 N VAL A 14 3.183 -1.236 5.777 1.00 25.00 N ATOM 188 CA VAL A 14 2.753 -2.625 5.634 1.00 25.00 C ATOM 189 C VAL A 14 1.400 -2.808 6.308 1.00 25.00 C ATOM 190 O VAL A 14 0.523 -3.459 5.760 1.00 25.00 O ATOM 191 CB VAL A 14 3.797 -3.603 6.256 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.338 -5.060 6.127 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.164 -3.432 5.561 1.00 25.00 C ATOM 0 H VAL A 14 3.999 -1.112 6.377 1.00 25.00 H new ATOM 0 HA VAL A 14 2.668 -2.855 4.572 1.00 25.00 H new ATOM 0 HB VAL A 14 3.891 -3.362 7.315 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.086 -5.718 6.569 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.388 -5.190 6.646 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.213 -5.310 5.074 1.00 25.00 H new ATOM 0 HG21 VAL A 14 5.885 -4.119 6.003 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.061 -3.648 4.498 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.513 -2.407 5.691 1.00 25.00 H new ATOM 203 N ASP A 15 1.220 -2.185 7.461 1.00 25.00 N ATOM 204 CA ASP A 15 -0.060 -2.234 8.174 1.00 25.00 C ATOM 205 C ASP A 15 -1.165 -1.624 7.312 1.00 25.00 C ATOM 206 O ASP A 15 -2.210 -2.229 7.094 1.00 25.00 O ATOM 207 CB ASP A 15 0.055 -1.466 9.491 1.00 25.00 C ATOM 208 CG ASP A 15 -1.218 -1.525 10.306 1.00 25.00 C ATOM 209 OD1 ASP A 15 -2.033 -0.585 10.200 1.00 25.00 O ATOM 210 OD2 ASP A 15 -1.392 -2.495 11.070 1.00 25.00 O ATOM 0 H ASP A 15 1.941 -1.637 7.929 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.311 -3.274 8.384 1.00 25.00 H new ATOM 0 HB2 ASP A 15 0.878 -1.876 10.077 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.301 -0.425 9.281 1.00 25.00 H new ATOM 215 N THR A 16 -0.886 -0.461 6.744 1.00 25.00 N ATOM 216 CA THR A 16 -1.840 0.201 5.854 1.00 25.00 C ATOM 217 C THR A 16 -2.146 -0.666 4.634 1.00 25.00 C ATOM 218 O THR A 16 -3.290 -0.785 4.226 1.00 25.00 O ATOM 219 CB THR A 16 -1.287 1.560 5.370 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.929 2.361 6.501 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.315 2.333 4.556 1.00 25.00 C ATOM 0 H THR A 16 -0.011 0.046 6.880 1.00 25.00 H new ATOM 0 HA THR A 16 -2.756 0.360 6.423 1.00 25.00 H new ATOM 0 HB THR A 16 -0.421 1.352 4.741 1.00 25.00 H new ATOM 0 HG1 THR A 16 -0.093 2.026 6.887 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.886 3.282 4.235 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.600 1.749 3.681 1.00 25.00 H new ATOM 0 HG23 THR A 16 -3.197 2.522 5.168 1.00 25.00 H new ATOM 229 N LEU A 17 -1.128 -1.290 4.058 1.00 25.00 N ATOM 230 CA LEU A 17 -1.325 -2.147 2.889 1.00 25.00 C ATOM 231 C LEU A 17 -2.205 -3.349 3.236 1.00 25.00 C ATOM 232 O LEU A 17 -3.066 -3.731 2.451 1.00 25.00 O ATOM 233 CB LEU A 17 0.028 -2.623 2.352 1.00 25.00 C ATOM 234 CG LEU A 17 0.769 -1.601 1.475 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.271 -1.841 1.531 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.293 -1.678 0.021 1.00 25.00 C ATOM 0 H LEU A 17 -0.161 -1.222 4.376 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.830 -1.564 2.119 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.666 -2.887 3.196 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.127 -3.533 1.773 1.00 25.00 H new ATOM 0 HG LEU A 17 0.548 -0.607 1.864 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.780 -1.109 0.904 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.617 -1.742 2.560 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.493 -2.845 1.169 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.833 -0.945 -0.578 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.482 -2.677 -0.371 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.775 -1.467 -0.024 1.00 25.00 H new ATOM 248 N GLN A 18 -2.023 -3.913 4.421 1.00 25.00 N ATOM 249 CA GLN A 18 -2.862 -5.026 4.866 1.00 25.00 C ATOM 250 C GLN A 18 -4.295 -4.555 5.096 1.00 25.00 C ATOM 251 O GLN A 18 -5.232 -5.267 4.778 1.00 25.00 O ATOM 252 CB GLN A 18 -2.311 -5.646 6.156 1.00 25.00 C ATOM 253 CG GLN A 18 -1.036 -6.454 5.943 1.00 25.00 C ATOM 254 CD GLN A 18 -0.481 -7.032 7.229 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.106 -6.990 8.269 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.699 -7.591 7.153 1.00 25.00 N ATOM 0 H GLN A 18 -1.309 -3.624 5.090 1.00 25.00 H new ATOM 0 HA GLN A 18 -2.855 -5.784 4.083 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.113 -4.852 6.876 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.072 -6.291 6.594 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.239 -7.265 5.244 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.281 -5.817 5.482 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.198 -7.610 6.264 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.120 -8.008 7.983 1.00 25.00 H new ATOM 265 N PHE A 19 -4.473 -3.352 5.617 1.00 25.00 N ATOM 266 CA PHE A 19 -5.817 -2.818 5.832 1.00 25.00 C ATOM 267 C PHE A 19 -6.541 -2.527 4.509 1.00 25.00 C ATOM 268 O PHE A 19 -7.709 -2.863 4.346 1.00 25.00 O ATOM 269 CB PHE A 19 -5.739 -1.537 6.667 1.00 25.00 C ATOM 270 CG PHE A 19 -7.087 -0.990 7.052 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.706 0.006 6.272 1.00 25.00 C ATOM 272 CD2 PHE A 19 -7.753 -1.477 8.192 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.982 0.513 6.625 1.00 25.00 C ATOM 274 CE2 PHE A 19 -9.029 -0.978 8.557 1.00 25.00 C ATOM 275 CZ PHE A 19 -9.644 0.017 7.769 1.00 25.00 C ATOM 0 H PHE A 19 -3.716 -2.729 5.898 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.390 -3.577 6.364 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -5.165 -1.737 7.572 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -5.195 -0.778 6.105 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.203 0.388 5.396 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -7.286 -2.241 8.797 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.447 1.277 6.020 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -9.528 -1.359 9.436 1.00 25.00 H new ATOM 0 HZ PHE A 19 -10.618 0.398 8.040 1.00 25.00 H new ATOM 285 N VAL A 20 -5.850 -1.886 3.576 1.00 25.00 N ATOM 286 CA VAL A 20 -6.452 -1.492 2.295 1.00 25.00 C ATOM 287 C VAL A 20 -6.727 -2.701 1.392 1.00 25.00 C ATOM 288 O VAL A 20 -7.766 -2.766 0.734 1.00 25.00 O ATOM 289 CB VAL A 20 -5.522 -0.472 1.534 1.00 25.00 C ATOM 290 CG1 VAL A 20 -6.060 -0.144 0.138 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.404 0.844 2.319 1.00 25.00 C ATOM 0 H VAL A 20 -4.869 -1.624 3.676 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.405 -1.017 2.527 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.547 -0.950 1.441 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.391 0.562 -0.353 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.120 -1.058 -0.453 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -7.053 0.298 0.225 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.758 1.534 1.777 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.393 1.288 2.436 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.978 0.644 3.302 1.00 25.00 H new ATOM 301 N CYS A 21 -5.788 -3.634 1.322 1.00 25.00 N ATOM 302 CA CYS A 21 -5.898 -4.756 0.386 1.00 25.00 C ATOM 303 C CYS A 21 -6.459 -6.031 1.010 1.00 25.00 C ATOM 304 O CYS A 21 -6.863 -6.962 0.302 1.00 25.00 O ATOM 305 CB CYS A 21 -4.521 -5.040 -0.200 1.00 25.00 C ATOM 306 SG CYS A 21 -3.746 -3.553 -0.918 1.00 25.00 S ATOM 0 H CYS A 21 -4.945 -3.641 1.896 1.00 25.00 H new ATOM 0 HA CYS A 21 -6.609 -4.458 -0.385 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -3.874 -5.442 0.580 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.608 -5.807 -0.969 1.00 25.00 H new ATOM 0 HG CYS A 21 -2.577 -3.861 -1.397 1.00 25.00 H new ATOM 311 N GLY A 22 -6.476 -6.084 2.330 1.00 25.00 N ATOM 312 CA GLY A 22 -6.977 -7.253 3.022 1.00 25.00 C ATOM 313 C GLY A 22 -6.088 -8.469 2.841 1.00 25.00 C ATOM 314 O GLY A 22 -4.932 -8.386 2.421 1.00 25.00 O ATOM 0 H GLY A 22 -6.150 -5.334 2.940 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.067 -7.029 4.085 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -7.978 -7.483 2.659 1.00 25.00 H new ATOM 318 N ASP A 23 -6.675 -9.622 3.120 1.00 25.00 N ATOM 319 CA ASP A 23 -5.999 -10.921 3.017 1.00 25.00 C ATOM 320 C ASP A 23 -5.683 -11.326 1.566 1.00 25.00 C ATOM 321 O ASP A 23 -5.162 -12.399 1.305 1.00 25.00 O ATOM 322 CB ASP A 23 -6.911 -11.975 3.650 1.00 25.00 C ATOM 323 CG ASP A 23 -6.234 -13.319 3.810 1.00 25.00 C ATOM 324 OD1 ASP A 23 -6.771 -14.307 3.261 1.00 25.00 O ATOM 325 OD2 ASP A 23 -5.200 -13.400 4.499 1.00 25.00 O ATOM 0 H ASP A 23 -7.645 -9.691 3.428 1.00 25.00 H new ATOM 0 HA ASP A 23 -5.042 -10.846 3.533 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -7.243 -11.622 4.627 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -7.803 -12.094 3.034 1.00 25.00 H new ATOM 330 N ARG A 24 -6.033 -10.483 0.607 1.00 25.00 N ATOM 331 CA ARG A 24 -5.782 -10.795 -0.802 1.00 25.00 C ATOM 332 C ARG A 24 -4.360 -10.434 -1.209 1.00 25.00 C ATOM 333 O ARG A 24 -3.881 -10.877 -2.247 1.00 25.00 O ATOM 334 CB ARG A 24 -6.810 -10.088 -1.682 1.00 25.00 C ATOM 335 CG ARG A 24 -8.275 -10.441 -1.324 1.00 25.00 C ATOM 336 CD ARG A 24 -8.614 -11.940 -1.512 1.00 25.00 C ATOM 337 NE ARG A 24 -8.211 -12.802 -0.375 1.00 25.00 N ATOM 338 CZ ARG A 24 -8.599 -14.062 -0.188 1.00 25.00 C ATOM 339 NH1 ARG A 24 -9.419 -14.674 -1.010 1.00 25.00 N ATOM 340 NH2 ARG A 24 -8.159 -14.725 0.841 1.00 25.00 N ATOM 0 H ARG A 24 -6.488 -9.585 0.770 1.00 25.00 H new ATOM 0 HA ARG A 24 -5.887 -11.871 -0.941 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.672 -9.010 -1.594 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -6.626 -10.349 -2.724 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -8.465 -10.161 -0.288 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.945 -9.845 -1.943 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -9.688 -12.041 -1.667 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -8.126 -12.300 -2.417 1.00 25.00 H new ATOM 0 HE ARG A 24 -7.585 -12.397 0.321 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -9.783 -14.183 -1.827 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -9.693 -15.640 -0.832 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -7.520 -14.279 1.500 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -8.453 -15.690 0.989 1.00 25.00 H new