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 74:sc= 0.982 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.59) USER MOD Single : A 21 CYS SG : rot 180:sc= -0.0997 USER MOD ----------------------------------------------------------------- ATOM 129 N CYS A 9 6.323 4.743 6.349 1.00 25.00 N ATOM 130 CA CYS A 9 7.513 3.923 6.137 1.00 25.00 C ATOM 131 C CYS A 9 7.525 2.670 7.012 1.00 25.00 C ATOM 132 O CYS A 9 6.779 2.561 7.985 1.00 25.00 O ATOM 133 CB CYS A 9 8.754 4.757 6.483 1.00 25.00 C ATOM 134 SG CYS A 9 8.871 6.350 5.604 1.00 25.00 S ATOM 0 HA CYS A 9 7.511 3.608 5.094 1.00 25.00 H new ATOM 0 HB2 CYS A 9 8.759 4.948 7.556 1.00 25.00 H new ATOM 0 HB3 CYS A 9 9.644 4.169 6.260 1.00 25.00 H new ATOM 0 HG CYS A 9 9.952 6.971 5.972 1.00 25.00 H new ATOM 139 N GLY A 10 8.437 1.757 6.704 1.00 25.00 N ATOM 140 CA GLY A 10 8.660 0.597 7.552 1.00 25.00 C ATOM 141 C GLY A 10 7.479 -0.345 7.645 1.00 25.00 C ATOM 142 O GLY A 10 6.724 -0.517 6.693 1.00 25.00 O ATOM 0 H GLY A 10 9.031 1.798 5.876 1.00 25.00 H new ATOM 0 HA2 GLY A 10 9.520 0.045 7.173 1.00 25.00 H new ATOM 0 HA3 GLY A 10 8.917 0.939 8.555 1.00 25.00 H new ATOM 146 N GLY A 11 7.316 -0.953 8.812 1.00 25.00 N ATOM 147 CA GLY A 11 6.228 -1.892 9.024 1.00 25.00 C ATOM 148 C GLY A 11 4.864 -1.234 8.984 1.00 25.00 C ATOM 149 O GLY A 11 3.888 -1.883 8.680 1.00 25.00 O ATOM 0 H GLY A 11 7.921 -0.813 9.621 1.00 25.00 H new ATOM 0 HA2 GLY A 11 6.273 -2.670 8.262 1.00 25.00 H new ATOM 0 HA3 GLY A 11 6.361 -2.382 9.988 1.00 25.00 H new ATOM 153 N GLU A 12 4.799 0.065 9.247 1.00 25.00 N ATOM 154 CA GLU A 12 3.520 0.780 9.208 1.00 25.00 C ATOM 155 C GLU A 12 3.003 0.882 7.774 1.00 25.00 C ATOM 156 O GLU A 12 1.803 0.924 7.540 1.00 25.00 O ATOM 157 CB GLU A 12 3.673 2.174 9.814 1.00 25.00 C ATOM 158 CG GLU A 12 3.991 2.137 11.314 1.00 25.00 C ATOM 159 CD GLU A 12 4.161 3.509 11.910 1.00 25.00 C ATOM 160 OE1 GLU A 12 4.665 3.709 12.978 1.00 25.00 O ATOM 161 OE2 GLU A 12 3.741 4.464 11.159 1.00 25.00 O ATOM 0 H GLU A 12 5.604 0.644 9.487 1.00 25.00 H new ATOM 0 HA GLU A 12 2.795 0.218 9.797 1.00 25.00 H new ATOM 0 HB2 GLU A 12 4.467 2.707 9.292 1.00 25.00 H new ATOM 0 HB3 GLU A 12 2.753 2.737 9.656 1.00 25.00 H new ATOM 0 HG2 GLU A 12 3.190 1.616 11.838 1.00 25.00 H new ATOM 0 HG3 GLU A 12 4.903 1.562 11.473 1.00 25.00 H new ATOM 168 N LEU A 13 3.910 0.872 6.808 1.00 25.00 N ATOM 169 CA LEU A 13 3.508 0.888 5.405 1.00 25.00 C ATOM 170 C LEU A 13 2.889 -0.463 5.052 1.00 25.00 C ATOM 171 O LEU A 13 1.885 -0.534 4.357 1.00 25.00 O ATOM 172 CB LEU A 13 4.725 1.172 4.517 1.00 25.00 C ATOM 173 CG LEU A 13 4.488 1.224 2.998 1.00 25.00 C ATOM 174 CD1 LEU A 13 3.367 2.163 2.609 1.00 25.00 C ATOM 175 CD2 LEU A 13 5.782 1.672 2.333 1.00 25.00 C ATOM 0 H LEU A 13 4.918 0.853 6.964 1.00 25.00 H new ATOM 0 HA LEU A 13 2.772 1.675 5.238 1.00 25.00 H new ATOM 0 HB2 LEU A 13 5.153 2.126 4.825 1.00 25.00 H new ATOM 0 HB3 LEU A 13 5.475 0.407 4.716 1.00 25.00 H new ATOM 0 HG LEU A 13 4.191 0.229 2.666 1.00 25.00 H new ATOM 0 HD11 LEU A 13 3.247 2.157 1.526 1.00 25.00 H new ATOM 0 HD12 LEU A 13 2.439 1.836 3.079 1.00 25.00 H new ATOM 0 HD13 LEU A 13 3.606 3.173 2.942 1.00 25.00 H new ATOM 0 HD21 LEU A 13 5.640 1.717 1.253 1.00 25.00 H new ATOM 0 HD22 LEU A 13 6.059 2.659 2.704 1.00 25.00 H new ATOM 0 HD23 LEU A 13 6.575 0.961 2.565 1.00 25.00 H new ATOM 187 N VAL A 14 3.480 -1.528 5.573 1.00 25.00 N ATOM 188 CA VAL A 14 2.974 -2.887 5.355 1.00 25.00 C ATOM 189 C VAL A 14 1.620 -3.056 6.049 1.00 25.00 C ATOM 190 O VAL A 14 0.696 -3.624 5.483 1.00 25.00 O ATOM 191 CB VAL A 14 3.983 -3.947 5.900 1.00 25.00 C ATOM 192 CG1 VAL A 14 3.458 -5.364 5.689 1.00 25.00 C ATOM 193 CG2 VAL A 14 5.349 -3.793 5.201 1.00 25.00 C ATOM 0 H VAL A 14 4.317 -1.483 6.155 1.00 25.00 H new ATOM 0 HA VAL A 14 2.854 -3.042 4.283 1.00 25.00 H new ATOM 0 HB VAL A 14 4.102 -3.776 6.970 1.00 25.00 H new ATOM 0 HG11 VAL A 14 4.181 -6.081 6.078 1.00 25.00 H new ATOM 0 HG12 VAL A 14 2.510 -5.483 6.214 1.00 25.00 H new ATOM 0 HG13 VAL A 14 3.308 -5.541 4.624 1.00 25.00 H new ATOM 0 HG21 VAL A 14 6.043 -4.538 5.590 1.00 25.00 H new ATOM 0 HG22 VAL A 14 5.227 -3.937 4.127 1.00 25.00 H new ATOM 0 HG23 VAL A 14 5.744 -2.795 5.390 1.00 25.00 H new ATOM 203 N ASP A 15 1.503 -2.514 7.250 1.00 25.00 N ATOM 204 CA ASP A 15 0.253 -2.535 8.014 1.00 25.00 C ATOM 205 C ASP A 15 -0.857 -1.840 7.228 1.00 25.00 C ATOM 206 O ASP A 15 -1.941 -2.379 7.055 1.00 25.00 O ATOM 207 CB ASP A 15 0.477 -1.817 9.346 1.00 25.00 C ATOM 208 CG ASP A 15 -0.759 -1.801 10.217 1.00 25.00 C ATOM 209 OD1 ASP A 15 -1.331 -0.708 10.402 1.00 25.00 O ATOM 210 OD2 ASP A 15 -1.109 -2.857 10.778 1.00 25.00 O ATOM 0 H ASP A 15 2.271 -2.044 7.730 1.00 25.00 H new ATOM 0 HA ASP A 15 -0.047 -3.567 8.196 1.00 25.00 H new ATOM 0 HB2 ASP A 15 1.289 -2.305 9.885 1.00 25.00 H new ATOM 0 HB3 ASP A 15 0.793 -0.792 9.153 1.00 25.00 H new ATOM 215 N THR A 16 -0.551 -0.675 6.676 1.00 25.00 N ATOM 216 CA THR A 16 -1.517 0.051 5.853 1.00 25.00 C ATOM 217 C THR A 16 -1.892 -0.741 4.601 1.00 25.00 C ATOM 218 O THR A 16 -3.049 -0.778 4.222 1.00 25.00 O ATOM 219 CB THR A 16 -0.962 1.419 5.428 1.00 25.00 C ATOM 220 OG1 THR A 16 -0.565 2.151 6.592 1.00 25.00 O ATOM 221 CG2 THR A 16 -2.009 2.251 4.688 1.00 25.00 C ATOM 0 H THR A 16 0.352 -0.212 6.780 1.00 25.00 H new ATOM 0 HA THR A 16 -2.408 0.194 6.464 1.00 25.00 H new ATOM 0 HB THR A 16 -0.118 1.237 4.763 1.00 25.00 H new ATOM 0 HG1 THR A 16 0.264 1.770 6.951 1.00 25.00 H new ATOM 0 HG21 THR A 16 -1.577 3.211 4.405 1.00 25.00 H new ATOM 0 HG22 THR A 16 -2.330 1.719 3.792 1.00 25.00 H new ATOM 0 HG23 THR A 16 -2.868 2.417 5.338 1.00 25.00 H new ATOM 229 N LEU A 17 -0.933 -1.400 3.969 1.00 25.00 N ATOM 230 CA LEU A 17 -1.233 -2.205 2.780 1.00 25.00 C ATOM 231 C LEU A 17 -2.199 -3.337 3.128 1.00 25.00 C ATOM 232 O LEU A 17 -3.125 -3.624 2.367 1.00 25.00 O ATOM 233 CB LEU A 17 0.057 -2.777 2.183 1.00 25.00 C ATOM 234 CG LEU A 17 0.839 -1.785 1.309 1.00 25.00 C ATOM 235 CD1 LEU A 17 2.311 -2.145 1.286 1.00 25.00 C ATOM 236 CD2 LEU A 17 0.297 -1.767 -0.124 1.00 25.00 C ATOM 0 H LEU A 17 0.048 -1.399 4.249 1.00 25.00 H new ATOM 0 HA LEU A 17 -1.706 -1.560 2.040 1.00 25.00 H new ATOM 0 HB2 LEU A 17 0.701 -3.115 2.995 1.00 25.00 H new ATOM 0 HB3 LEU A 17 -0.190 -3.654 1.585 1.00 25.00 H new ATOM 0 HG LEU A 17 0.716 -0.793 1.743 1.00 25.00 H new ATOM 0 HD11 LEU A 17 2.850 -1.432 0.662 1.00 25.00 H new ATOM 0 HD12 LEU A 17 2.709 -2.114 2.300 1.00 25.00 H new ATOM 0 HD13 LEU A 17 2.434 -3.149 0.879 1.00 25.00 H new ATOM 0 HD21 LEU A 17 0.869 -1.056 -0.720 1.00 25.00 H new ATOM 0 HD22 LEU A 17 0.388 -2.762 -0.560 1.00 25.00 H new ATOM 0 HD23 LEU A 17 -0.752 -1.470 -0.113 1.00 25.00 H new ATOM 248 N GLN A 18 -2.017 -3.945 4.291 1.00 25.00 N ATOM 249 CA GLN A 18 -2.923 -4.997 4.753 1.00 25.00 C ATOM 250 C GLN A 18 -4.296 -4.417 5.095 1.00 25.00 C ATOM 251 O GLN A 18 -5.312 -5.022 4.797 1.00 25.00 O ATOM 252 CB GLN A 18 -2.341 -5.707 5.980 1.00 25.00 C ATOM 253 CG GLN A 18 -1.111 -6.545 5.656 1.00 25.00 C ATOM 254 CD GLN A 18 -0.503 -7.209 6.876 1.00 25.00 C ATOM 255 OE1 GLN A 18 -1.074 -7.224 7.947 1.00 25.00 O ATOM 256 NE2 GLN A 18 0.662 -7.782 6.701 1.00 25.00 N ATOM 0 H GLN A 18 -1.254 -3.732 4.933 1.00 25.00 H new ATOM 0 HA GLN A 18 -3.038 -5.720 3.946 1.00 25.00 H new ATOM 0 HB2 GLN A 18 -2.079 -4.963 6.733 1.00 25.00 H new ATOM 0 HB3 GLN A 18 -3.106 -6.348 6.418 1.00 25.00 H new ATOM 0 HG2 GLN A 18 -1.382 -7.312 4.930 1.00 25.00 H new ATOM 0 HG3 GLN A 18 -0.361 -5.910 5.184 1.00 25.00 H new ATOM 0 HE21 GLN A 18 1.114 -7.750 5.787 1.00 25.00 H new ATOM 0 HE22 GLN A 18 1.117 -8.260 7.479 1.00 25.00 H new ATOM 265 N PHE A 19 -4.331 -3.231 5.681 1.00 25.00 N ATOM 266 CA PHE A 19 -5.600 -2.575 6.001 1.00 25.00 C ATOM 267 C PHE A 19 -6.389 -2.198 4.738 1.00 25.00 C ATOM 268 O PHE A 19 -7.597 -2.401 4.668 1.00 25.00 O ATOM 269 CB PHE A 19 -5.330 -1.314 6.827 1.00 25.00 C ATOM 270 CG PHE A 19 -6.572 -0.542 7.171 1.00 25.00 C ATOM 271 CD1 PHE A 19 -7.396 -0.948 8.236 1.00 25.00 C ATOM 272 CD2 PHE A 19 -6.931 0.596 6.423 1.00 25.00 C ATOM 273 CE1 PHE A 19 -8.577 -0.228 8.554 1.00 25.00 C ATOM 274 CE2 PHE A 19 -8.107 1.327 6.731 1.00 25.00 C ATOM 275 CZ PHE A 19 -8.931 0.912 7.798 1.00 25.00 C ATOM 0 H PHE A 19 -3.501 -2.700 5.946 1.00 25.00 H new ATOM 0 HA PHE A 19 -6.203 -3.282 6.572 1.00 25.00 H new ATOM 0 HB2 PHE A 19 -4.821 -1.596 7.749 1.00 25.00 H new ATOM 0 HB3 PHE A 19 -4.651 -0.666 6.273 1.00 25.00 H new ATOM 0 HD1 PHE A 19 -7.127 -1.817 8.818 1.00 25.00 H new ATOM 0 HD2 PHE A 19 -6.303 0.916 5.605 1.00 25.00 H new ATOM 0 HE1 PHE A 19 -9.204 -0.551 9.372 1.00 25.00 H new ATOM 0 HE2 PHE A 19 -8.371 2.199 6.150 1.00 25.00 H new ATOM 0 HZ PHE A 19 -9.829 1.463 8.036 1.00 25.00 H new ATOM 285 N VAL A 20 -5.708 -1.632 3.752 1.00 25.00 N ATOM 286 CA VAL A 20 -6.360 -1.160 2.527 1.00 25.00 C ATOM 287 C VAL A 20 -6.800 -2.315 1.626 1.00 25.00 C ATOM 288 O VAL A 20 -7.866 -2.244 1.009 1.00 25.00 O ATOM 289 CB VAL A 20 -5.410 -0.191 1.739 1.00 25.00 C ATOM 290 CG1 VAL A 20 -5.995 0.205 0.370 1.00 25.00 C ATOM 291 CG2 VAL A 20 -5.175 1.087 2.557 1.00 25.00 C ATOM 0 H VAL A 20 -4.699 -1.486 3.772 1.00 25.00 H new ATOM 0 HA VAL A 20 -7.257 -0.619 2.828 1.00 25.00 H new ATOM 0 HB VAL A 20 -4.473 -0.723 1.574 1.00 25.00 H new ATOM 0 HG11 VAL A 20 -5.304 0.876 -0.140 1.00 25.00 H new ATOM 0 HG12 VAL A 20 -6.145 -0.690 -0.234 1.00 25.00 H new ATOM 0 HG13 VAL A 20 -6.950 0.709 0.515 1.00 25.00 H new ATOM 0 HG21 VAL A 20 -4.515 1.756 2.005 1.00 25.00 H new ATOM 0 HG22 VAL A 20 -6.128 1.584 2.737 1.00 25.00 H new ATOM 0 HG23 VAL A 20 -4.715 0.829 3.511 1.00 25.00 H new ATOM 301 N CYS A 21 -5.991 -3.360 1.517 1.00 25.00 N ATOM 302 CA CYS A 21 -6.316 -4.460 0.603 1.00 25.00 C ATOM 303 C CYS A 21 -6.967 -5.679 1.262 1.00 25.00 C ATOM 304 O CYS A 21 -7.539 -6.530 0.580 1.00 25.00 O ATOM 305 CB CYS A 21 -5.075 -4.904 -0.160 1.00 25.00 C ATOM 306 SG CYS A 21 -5.535 -5.545 -1.794 1.00 25.00 S ATOM 0 H CYS A 21 -5.121 -3.474 2.036 1.00 25.00 H new ATOM 0 HA CYS A 21 -7.064 -4.047 -0.073 1.00 25.00 H new ATOM 0 HB2 CYS A 21 -4.389 -4.065 -0.271 1.00 25.00 H new ATOM 0 HB3 CYS A 21 -4.549 -5.673 0.405 1.00 25.00 H new ATOM 0 HG CYS A 21 -4.465 -5.917 -2.431 1.00 25.00 H new ATOM 311 N GLY A 22 -6.887 -5.775 2.578 1.00 25.00 N ATOM 312 CA GLY A 22 -7.489 -6.895 3.277 1.00 25.00 C ATOM 313 C GLY A 22 -6.783 -8.213 3.019 1.00 25.00 C ATOM 314 O GLY A 22 -5.558 -8.288 2.901 1.00 25.00 O ATOM 0 H GLY A 22 -6.416 -5.098 3.178 1.00 25.00 H new ATOM 0 HA2 GLY A 22 -7.484 -6.691 4.348 1.00 25.00 H new ATOM 0 HA3 GLY A 22 -8.532 -6.984 2.975 1.00 25.00 H new ATOM 318 N ASP A 23 -7.581 -9.263 2.917 1.00 25.00 N ATOM 319 CA ASP A 23 -7.098 -10.634 2.722 1.00 25.00 C ATOM 320 C ASP A 23 -6.569 -10.881 1.316 1.00 25.00 C ATOM 321 O ASP A 23 -5.978 -11.921 1.035 1.00 25.00 O ATOM 322 CB ASP A 23 -8.259 -11.612 2.953 1.00 25.00 C ATOM 323 CG ASP A 23 -9.353 -11.488 1.883 1.00 25.00 C ATOM 324 OD1 ASP A 23 -9.706 -12.508 1.262 1.00 25.00 O ATOM 325 OD2 ASP A 23 -9.863 -10.359 1.672 1.00 25.00 O ATOM 0 H ASP A 23 -8.597 -9.194 2.967 1.00 25.00 H new ATOM 0 HA ASP A 23 -6.282 -10.784 3.429 1.00 25.00 H new ATOM 0 HB2 ASP A 23 -7.875 -12.632 2.959 1.00 25.00 H new ATOM 0 HB3 ASP A 23 -8.694 -11.429 3.936 1.00 25.00 H new ATOM 330 N ARG A 24 -6.820 -9.941 0.417 1.00 25.00 N ATOM 331 CA ARG A 24 -6.505 -10.136 -0.997 1.00 25.00 C ATOM 332 C ARG A 24 -5.016 -10.088 -1.314 1.00 25.00 C ATOM 333 O ARG A 24 -4.597 -10.525 -2.382 1.00 25.00 O ATOM 334 CB ARG A 24 -7.252 -9.100 -1.828 1.00 25.00 C ATOM 335 CG ARG A 24 -8.735 -9.019 -1.464 1.00 25.00 C ATOM 336 CD ARG A 24 -9.544 -8.485 -2.613 1.00 25.00 C ATOM 337 NE ARG A 24 -9.762 -9.549 -3.606 1.00 25.00 N ATOM 338 CZ ARG A 24 -10.354 -9.395 -4.780 1.00 25.00 C ATOM 339 NH1 ARG A 24 -10.799 -8.234 -5.192 1.00 25.00 N ATOM 340 NH2 ARG A 24 -10.501 -10.434 -5.553 1.00 25.00 N ATOM 0 H ARG A 24 -7.239 -9.037 0.637 1.00 25.00 H new ATOM 0 HA ARG A 24 -6.830 -11.145 -1.252 1.00 25.00 H new ATOM 0 HB2 ARG A 24 -6.792 -8.123 -1.684 1.00 25.00 H new ATOM 0 HB3 ARG A 24 -7.153 -9.346 -2.885 1.00 25.00 H new ATOM 0 HG2 ARG A 24 -9.099 -10.008 -1.187 1.00 25.00 H new ATOM 0 HG3 ARG A 24 -8.865 -8.376 -0.593 1.00 25.00 H new ATOM 0 HD2 ARG A 24 -10.502 -8.110 -2.252 1.00 25.00 H new ATOM 0 HD3 ARG A 24 -9.026 -7.644 -3.075 1.00 25.00 H new ATOM 0 HE ARG A 24 -9.429 -10.484 -3.370 1.00 25.00 H new ATOM 0 HH11 ARG A 24 -10.695 -7.409 -4.601 1.00 25.00 H new ATOM 0 HH12 ARG A 24 -11.250 -8.155 -6.103 1.00 25.00 H new ATOM 0 HH21 ARG A 24 -10.162 -11.347 -5.250 1.00 25.00 H new ATOM 0 HH22 ARG A 24 -10.955 -10.334 -6.461 1.00 25.00 H new