USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 100 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 10 ASN : amide:sc= -0.227 X(o=-0.23,f=-0.14) USER MOD Single : A 12 THR OG1 : rot 68:sc= 0.428 USER MOD Single : A 13 ASN : amide:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.094 -0.502 1.643 1.00 0.00 N ATOM 128 CA TRP A 8 1.813 0.183 1.766 1.00 0.00 C ATOM 129 C TRP A 8 1.320 0.672 0.406 1.00 0.00 C ATOM 130 O TRP A 8 0.127 0.910 0.220 1.00 0.00 O ATOM 131 CB TRP A 8 1.938 1.345 2.757 1.00 0.00 C ATOM 132 CG TRP A 8 2.202 2.664 2.107 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.416 3.205 1.810 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.222 3.602 1.673 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.249 4.434 1.216 1.00 0.00 N ATOM 136 CE2 TRP A 8 1.906 4.699 1.121 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.171 3.616 1.699 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.238 5.803 0.598 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.833 4.706 1.182 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.131 5.789 0.636 1.00 0.00 C ATOM 0 HA TRP A 8 1.074 -0.522 2.146 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.019 1.415 3.339 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.744 1.128 3.458 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.369 2.738 2.011 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.000 5.047 0.898 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.721 2.786 2.117 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 1.779 6.638 0.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.913 4.727 1.197 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.680 6.629 0.237 1.00 0.00 H new ATOM 151 N PHE A 9 2.242 0.809 -0.542 1.00 0.00 N ATOM 152 CA PHE A 9 1.891 1.258 -1.885 1.00 0.00 C ATOM 153 C PHE A 9 0.976 0.242 -2.560 1.00 0.00 C ATOM 154 O PHE A 9 0.230 0.576 -3.481 1.00 0.00 O ATOM 155 CB PHE A 9 3.154 1.470 -2.722 1.00 0.00 C ATOM 156 CG PHE A 9 3.140 2.737 -3.528 1.00 0.00 C ATOM 157 CD1 PHE A 9 3.404 3.958 -2.928 1.00 0.00 C ATOM 158 CD2 PHE A 9 2.868 2.708 -4.887 1.00 0.00 C ATOM 159 CE1 PHE A 9 3.397 5.125 -3.667 1.00 0.00 C ATOM 160 CE2 PHE A 9 2.860 3.872 -5.631 1.00 0.00 C ATOM 161 CZ PHE A 9 3.124 5.082 -5.020 1.00 0.00 C ATOM 0 H PHE A 9 3.234 0.616 -0.406 1.00 0.00 H new ATOM 0 HA PHE A 9 1.361 2.207 -1.806 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.020 1.481 -2.060 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.279 0.623 -3.396 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.618 3.998 -1.870 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.660 1.765 -5.370 1.00 0.00 H new ATOM 0 HE1 PHE A 9 3.605 6.070 -3.187 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.648 3.836 -6.689 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.117 5.993 -5.599 1.00 0.00 H new ATOM 171 N ASN A 10 1.032 -0.997 -2.082 1.00 0.00 N ATOM 172 CA ASN A 10 0.201 -2.065 -2.622 1.00 0.00 C ATOM 173 C ASN A 10 -1.092 -2.169 -1.823 1.00 0.00 C ATOM 174 O ASN A 10 -2.068 -2.778 -2.263 1.00 0.00 O ATOM 175 CB ASN A 10 0.962 -3.396 -2.594 1.00 0.00 C ATOM 176 CG ASN A 10 0.063 -4.585 -2.315 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.509 -5.175 -3.233 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.067 -4.943 -1.043 1.00 0.00 N ATOM 0 H ASN A 10 1.646 -1.286 -1.320 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.046 -1.834 -3.658 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.463 -3.542 -3.551 1.00 0.00 H new ATOM 0 HB3 ASN A 10 1.739 -3.348 -1.831 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.659 -5.735 -0.794 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.425 -4.426 -0.315 1.00 0.00 H new ATOM 185 N ILE A 11 -1.085 -1.557 -0.647 1.00 0.00 N ATOM 186 CA ILE A 11 -2.246 -1.559 0.233 1.00 0.00 C ATOM 187 C ILE A 11 -3.300 -0.570 -0.254 1.00 0.00 C ATOM 188 O ILE A 11 -4.490 -0.740 0.003 1.00 0.00 O ATOM 189 CB ILE A 11 -1.850 -1.210 1.682 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.707 -2.117 2.148 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.052 -1.332 2.608 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.316 -1.916 3.599 1.00 0.00 C ATOM 0 H ILE A 11 -0.281 -1.049 -0.278 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.663 -2.566 0.214 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.505 -0.177 1.713 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -0.999 -3.157 2.001 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.165 -1.939 1.519 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.754 -1.082 3.626 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.834 -0.647 2.281 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.430 -2.354 2.581 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.499 -2.594 3.853 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.008 -0.886 3.749 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.174 -2.124 4.239 1.00 0.00 H new ATOM 204 N THR A 12 -2.854 0.461 -0.965 1.00 0.00 N ATOM 205 CA THR A 12 -3.759 1.477 -1.494 1.00 0.00 C ATOM 206 C THR A 12 -4.742 0.875 -2.494 1.00 0.00 C ATOM 207 O THR A 12 -5.653 1.554 -2.968 1.00 0.00 O ATOM 208 CB THR A 12 -2.981 2.614 -2.184 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.621 2.217 -2.398 1.00 0.00 O ATOM 210 CG2 THR A 12 -3.016 3.882 -1.345 1.00 0.00 C ATOM 0 H THR A 12 -1.871 0.615 -1.188 1.00 0.00 H new ATOM 0 HA THR A 12 -4.310 1.881 -0.645 1.00 0.00 H new ATOM 0 HB THR A 12 -3.456 2.819 -3.143 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.590 1.502 -3.067 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.460 4.670 -1.853 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.050 4.199 -1.207 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.563 3.688 -0.373 1.00 0.00 H new ATOM 218 N ASN A 13 -4.548 -0.400 -2.816 1.00 0.00 N ATOM 219 CA ASN A 13 -5.415 -1.091 -3.766 1.00 0.00 C ATOM 220 C ASN A 13 -6.647 -1.674 -3.078 1.00 0.00 C ATOM 221 O ASN A 13 -7.770 -1.499 -3.551 1.00 0.00 O ATOM 222 CB ASN A 13 -4.643 -2.204 -4.479 1.00 0.00 C ATOM 223 CG ASN A 13 -3.958 -1.715 -5.740 1.00 0.00 C ATOM 224 OD1 ASN A 13 -4.164 -2.262 -6.824 1.00 0.00 O ATOM 225 ND2 ASN A 13 -3.139 -0.679 -5.605 1.00 0.00 N ATOM 0 H ASN A 13 -3.798 -0.976 -2.433 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.751 -0.358 -4.499 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.897 -2.617 -3.800 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.328 -3.014 -4.731 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -2.651 -0.305 -6.419 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.998 -0.257 -4.687 1.00 0.00 H new ATOM 232 N TRP A 14 -6.436 -2.372 -1.964 1.00 0.00 N ATOM 233 CA TRP A 14 -7.542 -2.979 -1.228 1.00 0.00 C ATOM 234 C TRP A 14 -8.041 -2.058 -0.122 1.00 0.00 C ATOM 235 O TRP A 14 -9.247 -1.920 0.079 1.00 0.00 O ATOM 236 CB TRP A 14 -7.146 -4.340 -0.641 1.00 0.00 C ATOM 237 CG TRP A 14 -5.730 -4.416 -0.152 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.600 -4.443 -0.916 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.296 -4.497 1.210 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.490 -4.526 -0.115 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.890 -4.564 1.195 1.00 0.00 C ATOM 242 CE3 TRP A 14 -5.958 -4.517 2.441 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.136 -4.651 2.363 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.208 -4.603 3.599 1.00 0.00 C ATOM 245 CH2 TRP A 14 -3.810 -4.669 3.553 1.00 0.00 C ATOM 0 H TRP A 14 -5.516 -2.530 -1.554 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.352 -3.136 -1.940 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.816 -4.574 0.186 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.297 -5.107 -1.400 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.582 -4.405 -1.995 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.524 -4.555 -0.441 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.036 -4.466 2.487 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.058 -4.702 2.330 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.709 -4.620 4.556 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.253 -4.735 4.476 1.00 0.00 H new ATOM 256 N LEU A 15 -7.114 -1.421 0.589 1.00 0.00 N ATOM 257 CA LEU A 15 -7.484 -0.507 1.662 1.00 0.00 C ATOM 258 C LEU A 15 -8.440 0.555 1.129 1.00 0.00 C ATOM 259 O LEU A 15 -9.347 1.002 1.832 1.00 0.00 O ATOM 260 CB LEU A 15 -6.235 0.136 2.284 1.00 0.00 C ATOM 261 CG LEU A 15 -5.898 1.549 1.803 1.00 0.00 C ATOM 262 CD1 LEU A 15 -6.676 2.585 2.600 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.403 1.805 1.913 1.00 0.00 C ATOM 0 H LEU A 15 -6.110 -1.521 0.442 1.00 0.00 H new ATOM 0 HA LEU A 15 -7.991 -1.069 2.446 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.365 0.163 3.366 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.380 -0.509 2.082 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.187 1.634 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.423 3.583 2.243 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.745 2.414 2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.418 2.501 3.656 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.180 2.814 1.567 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.092 1.701 2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.864 1.084 1.299 1.00 0.00 H new ATOM 275 N TRP A 16 -8.239 0.938 -0.130 1.00 0.00 N ATOM 276 CA TRP A 16 -9.092 1.927 -0.774 1.00 0.00 C ATOM 277 C TRP A 16 -10.501 1.370 -0.916 1.00 0.00 C ATOM 278 O TRP A 16 -11.489 2.086 -0.753 1.00 0.00 O ATOM 279 CB TRP A 16 -8.532 2.295 -2.150 1.00 0.00 C ATOM 280 CG TRP A 16 -8.283 3.762 -2.325 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.844 4.581 -3.262 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.404 4.584 -1.549 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.371 5.862 -3.114 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.485 5.890 -2.069 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.558 4.344 -0.463 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.752 6.950 -1.540 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -5.831 5.396 0.061 1.00 0.00 C ATOM 288 CH2 TRP A 16 -5.932 6.685 -0.477 1.00 0.00 C ATOM 0 H TRP A 16 -7.492 0.577 -0.723 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.121 2.827 -0.159 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.598 1.755 -2.309 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.229 1.959 -2.918 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.556 4.267 -4.011 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.636 6.662 -3.688 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.474 3.354 -0.041 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.828 7.945 -1.954 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.174 5.221 0.900 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.351 7.486 -0.044 1.00 0.00 H new ATOM 299 N TYR A 17 -10.575 0.075 -1.209 1.00 0.00 N ATOM 300 CA TYR A 17 -11.849 -0.611 -1.362 1.00 0.00 C ATOM 301 C TYR A 17 -12.559 -0.703 -0.013 1.00 0.00 C ATOM 302 O TYR A 17 -13.789 -0.718 0.057 1.00 0.00 O ATOM 303 CB TYR A 17 -11.615 -2.010 -1.955 1.00 0.00 C ATOM 304 CG TYR A 17 -12.488 -3.096 -1.363 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.801 -3.267 -1.784 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.997 -3.949 -0.383 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.599 -4.259 -1.245 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.788 -4.943 0.160 1.00 0.00 C ATOM 309 CZ TYR A 17 -14.088 -5.093 -0.274 1.00 0.00 C ATOM 310 OH TYR A 17 -14.879 -6.082 0.264 1.00 0.00 O ATOM 0 H TYR A 17 -9.759 -0.522 -1.346 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.486 -0.047 -2.044 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.787 -1.969 -3.030 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.570 -2.282 -1.810 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -14.205 -2.615 -2.544 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.980 -3.833 -0.040 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.618 -4.380 -1.583 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.390 -5.599 0.920 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.368 -6.582 0.934 1.00 0.00 H new ATOM 320 N ILE A 18 -11.769 -0.756 1.055 1.00 0.00 N ATOM 321 CA ILE A 18 -12.306 -0.840 2.408 1.00 0.00 C ATOM 322 C ILE A 18 -12.845 0.512 2.865 1.00 0.00 C ATOM 323 O ILE A 18 -13.758 0.583 3.688 1.00 0.00 O ATOM 324 CB ILE A 18 -11.233 -1.317 3.407 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.558 -2.591 2.896 1.00 0.00 C ATOM 326 CG2 ILE A 18 -11.850 -1.550 4.778 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.257 -2.911 3.600 1.00 0.00 C ATOM 0 H ILE A 18 -10.750 -0.742 1.008 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.119 -1.566 2.386 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.475 -0.540 3.500 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.244 -3.430 3.018 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.368 -2.488 1.828 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.079 -1.886 5.471 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.286 -0.620 5.143 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.627 -2.310 4.703 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.835 -3.827 3.186 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.554 -2.090 3.456 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.444 -3.047 4.665 1.00 0.00 H new