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= -0.566 X(o=-0.57,f=-0.088) USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.236 USER MOD Single : A 13 ASN : amide:sc= -0.0682 X(o=-0.068,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 3.032 -0.590 1.932 1.00 0.00 N ATOM 128 CA TRP A 8 1.778 0.136 2.071 1.00 0.00 C ATOM 129 C TRP A 8 1.304 0.663 0.718 1.00 0.00 C ATOM 130 O TRP A 8 0.112 0.895 0.517 1.00 0.00 O ATOM 131 CB TRP A 8 1.945 1.277 3.078 1.00 0.00 C ATOM 132 CG TRP A 8 2.322 2.580 2.453 1.00 0.00 C ATOM 133 CD1 TRP A 8 3.580 3.054 2.237 1.00 0.00 C ATOM 134 CD2 TRP A 8 1.424 3.571 1.960 1.00 0.00 C ATOM 135 NE1 TRP A 8 3.518 4.292 1.637 1.00 0.00 N ATOM 136 CE2 TRP A 8 2.200 4.629 1.458 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.036 3.660 1.898 1.00 0.00 C ATOM 138 CZ2 TRP A 8 1.628 5.768 0.897 1.00 0.00 C ATOM 139 CZ3 TRP A 8 -0.533 4.784 1.344 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.260 5.829 0.848 1.00 0.00 C ATOM 0 HA TRP A 8 1.015 -0.547 2.445 1.00 0.00 H new ATOM 0 HB2 TRP A 8 1.012 1.404 3.627 1.00 0.00 H new ATOM 0 HB3 TRP A 8 2.708 0.999 3.805 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.491 2.536 2.498 1.00 0.00 H new ATOM 0 HE1 TRP A 8 4.319 4.864 1.370 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -0.583 2.861 2.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 2.239 6.572 0.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.609 4.863 1.290 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.217 6.698 0.419 1.00 0.00 H new ATOM 151 N PHE A 9 2.242 0.838 -0.209 1.00 0.00 N ATOM 152 CA PHE A 9 1.910 1.326 -1.544 1.00 0.00 C ATOM 153 C PHE A 9 1.051 0.305 -2.279 1.00 0.00 C ATOM 154 O PHE A 9 0.285 0.652 -3.177 1.00 0.00 O ATOM 155 CB PHE A 9 3.182 1.621 -2.341 1.00 0.00 C ATOM 156 CG PHE A 9 3.131 2.921 -3.092 1.00 0.00 C ATOM 157 CD1 PHE A 9 2.606 2.978 -4.374 1.00 0.00 C ATOM 158 CD2 PHE A 9 3.610 4.087 -2.516 1.00 0.00 C ATOM 159 CE1 PHE A 9 2.559 4.173 -5.066 1.00 0.00 C ATOM 160 CE2 PHE A 9 3.566 5.285 -3.204 1.00 0.00 C ATOM 161 CZ PHE A 9 3.040 5.328 -4.480 1.00 0.00 C ATOM 0 H PHE A 9 3.234 0.650 -0.061 1.00 0.00 H new ATOM 0 HA PHE A 9 1.345 2.253 -1.443 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.033 1.637 -1.660 1.00 0.00 H new ATOM 0 HB3 PHE A 9 3.355 0.809 -3.047 1.00 0.00 H new ATOM 0 HD1 PHE A 9 2.229 2.078 -4.837 1.00 0.00 H new ATOM 0 HD2 PHE A 9 4.022 4.059 -1.518 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.147 4.204 -6.064 1.00 0.00 H new ATOM 0 HE2 PHE A 9 3.943 6.187 -2.744 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.005 6.263 -5.019 1.00 0.00 H new ATOM 171 N ASN A 10 1.171 -0.955 -1.873 1.00 0.00 N ATOM 172 CA ASN A 10 0.393 -2.029 -2.474 1.00 0.00 C ATOM 173 C ASN A 10 -0.921 -2.195 -1.721 1.00 0.00 C ATOM 174 O ASN A 10 -1.792 -2.965 -2.125 1.00 0.00 O ATOM 175 CB ASN A 10 1.183 -3.341 -2.460 1.00 0.00 C ATOM 176 CG ASN A 10 1.342 -3.911 -1.063 1.00 0.00 C ATOM 177 OD1 ASN A 10 2.366 -3.710 -0.411 1.00 0.00 O ATOM 178 ND2 ASN A 10 0.326 -4.629 -0.597 1.00 0.00 N ATOM 0 H ASN A 10 1.801 -1.256 -1.129 1.00 0.00 H new ATOM 0 HA ASN A 10 0.180 -1.771 -3.511 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.678 -4.072 -3.091 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.169 -3.172 -2.894 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.376 -5.039 0.336 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.505 -4.771 -1.172 1.00 0.00 H new ATOM 185 N ILE A 11 -1.050 -1.457 -0.621 1.00 0.00 N ATOM 186 CA ILE A 11 -2.250 -1.502 0.203 1.00 0.00 C ATOM 187 C ILE A 11 -3.305 -0.535 -0.321 1.00 0.00 C ATOM 188 O ILE A 11 -4.500 -0.742 -0.126 1.00 0.00 O ATOM 189 CB ILE A 11 -1.936 -1.161 1.676 1.00 0.00 C ATOM 190 CG1 ILE A 11 -0.826 -2.076 2.204 1.00 0.00 C ATOM 191 CG2 ILE A 11 -3.191 -1.281 2.531 1.00 0.00 C ATOM 192 CD1 ILE A 11 -0.550 -1.916 3.686 1.00 0.00 C ATOM 0 H ILE A 11 -0.332 -0.818 -0.280 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.635 -2.520 0.152 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.588 -0.130 1.731 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.098 -3.113 2.005 1.00 0.00 H new ATOM 0 HG13 ILE A 11 0.091 -1.875 1.650 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.951 -1.037 3.566 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.950 -0.591 2.162 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.572 -2.301 2.478 1.00 0.00 H new ATOM 0 HD11 ILE A 11 0.248 -2.597 3.983 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.246 -0.890 3.891 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.453 -2.146 4.251 1.00 0.00 H new ATOM 204 N THR A 12 -2.855 0.521 -0.994 1.00 0.00 N ATOM 205 CA THR A 12 -3.763 1.520 -1.551 1.00 0.00 C ATOM 206 C THR A 12 -4.652 0.918 -2.636 1.00 0.00 C ATOM 207 O THR A 12 -5.510 1.601 -3.195 1.00 0.00 O ATOM 208 CB THR A 12 -2.989 2.711 -2.147 1.00 0.00 C ATOM 209 OG1 THR A 12 -1.711 2.275 -2.625 1.00 0.00 O ATOM 210 CG2 THR A 12 -2.800 3.809 -1.112 1.00 0.00 C ATOM 0 H THR A 12 -1.867 0.707 -1.167 1.00 0.00 H new ATOM 0 HA THR A 12 -4.386 1.871 -0.728 1.00 0.00 H new ATOM 0 HB THR A 12 -3.570 3.113 -2.977 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.226 3.038 -3.004 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.251 4.638 -1.558 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.774 4.160 -0.772 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.239 3.417 -0.264 1.00 0.00 H new ATOM 218 N ASN A 13 -4.438 -0.360 -2.934 1.00 0.00 N ATOM 219 CA ASN A 13 -5.220 -1.049 -3.956 1.00 0.00 C ATOM 220 C ASN A 13 -6.483 -1.670 -3.363 1.00 0.00 C ATOM 221 O ASN A 13 -7.560 -1.587 -3.954 1.00 0.00 O ATOM 222 CB ASN A 13 -4.375 -2.132 -4.631 1.00 0.00 C ATOM 223 CG ASN A 13 -3.253 -1.553 -5.469 1.00 0.00 C ATOM 224 OD1 ASN A 13 -3.481 -1.043 -6.567 1.00 0.00 O ATOM 225 ND2 ASN A 13 -2.031 -1.630 -4.956 1.00 0.00 N ATOM 0 H ASN A 13 -3.730 -0.939 -2.483 1.00 0.00 H new ATOM 0 HA ASN A 13 -5.520 -0.311 -4.700 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.954 -2.788 -3.869 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.016 -2.747 -5.263 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.236 -1.258 -5.475 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -1.888 -2.061 -4.043 1.00 0.00 H new ATOM 232 N TRP A 14 -6.345 -2.293 -2.195 1.00 0.00 N ATOM 233 CA TRP A 14 -7.482 -2.927 -1.532 1.00 0.00 C ATOM 234 C TRP A 14 -8.041 -2.035 -0.433 1.00 0.00 C ATOM 235 O TRP A 14 -9.256 -1.941 -0.261 1.00 0.00 O ATOM 236 CB TRP A 14 -7.098 -4.293 -0.953 1.00 0.00 C ATOM 237 CG TRP A 14 -5.713 -4.353 -0.383 1.00 0.00 C ATOM 238 CD1 TRP A 14 -4.540 -4.340 -1.079 1.00 0.00 C ATOM 239 CD2 TRP A 14 -5.357 -4.457 1.000 1.00 0.00 C ATOM 240 NE1 TRP A 14 -3.477 -4.421 -0.216 1.00 0.00 N ATOM 241 CE2 TRP A 14 -3.952 -4.496 1.067 1.00 0.00 C ATOM 242 CE3 TRP A 14 -6.090 -4.516 2.188 1.00 0.00 C ATOM 243 CZ2 TRP A 14 -3.266 -4.595 2.275 1.00 0.00 C ATOM 244 CZ3 TRP A 14 -5.408 -4.614 3.387 1.00 0.00 C ATOM 245 CH2 TRP A 14 -4.008 -4.652 3.422 1.00 0.00 C ATOM 0 H TRP A 14 -5.462 -2.372 -1.690 1.00 0.00 H new ATOM 0 HA TRP A 14 -8.254 -3.077 -2.286 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -7.811 -4.558 -0.173 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -7.189 -5.045 -1.736 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -4.460 -4.275 -2.154 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -2.493 -4.425 -0.485 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.169 -4.486 2.170 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -2.187 -4.626 2.305 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.964 -4.662 4.312 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -3.505 -4.728 4.374 1.00 0.00 H new ATOM 256 N LEU A 15 -7.155 -1.374 0.305 1.00 0.00 N ATOM 257 CA LEU A 15 -7.582 -0.481 1.373 1.00 0.00 C ATOM 258 C LEU A 15 -8.498 0.594 0.801 1.00 0.00 C ATOM 259 O LEU A 15 -9.446 1.031 1.452 1.00 0.00 O ATOM 260 CB LEU A 15 -6.368 0.142 2.078 1.00 0.00 C ATOM 261 CG LEU A 15 -5.997 1.561 1.642 1.00 0.00 C ATOM 262 CD1 LEU A 15 -6.789 2.589 2.434 1.00 0.00 C ATOM 263 CD2 LEU A 15 -4.505 1.796 1.813 1.00 0.00 C ATOM 0 H LEU A 15 -6.144 -1.440 0.184 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.135 -1.052 2.118 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.561 0.151 3.151 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -5.506 -0.505 1.914 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.248 1.672 0.587 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.511 3.592 2.109 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.855 2.436 2.266 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.570 2.478 3.496 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.258 2.810 1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.234 1.665 2.861 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.952 1.082 1.203 1.00 0.00 H new ATOM 275 N TRP A 16 -8.217 0.995 -0.437 1.00 0.00 N ATOM 276 CA TRP A 16 -9.024 1.997 -1.121 1.00 0.00 C ATOM 277 C TRP A 16 -10.427 1.451 -1.350 1.00 0.00 C ATOM 278 O TRP A 16 -11.407 2.196 -1.367 1.00 0.00 O ATOM 279 CB TRP A 16 -8.385 2.373 -2.460 1.00 0.00 C ATOM 280 CG TRP A 16 -8.073 3.833 -2.589 1.00 0.00 C ATOM 281 CD1 TRP A 16 -8.530 4.684 -3.553 1.00 0.00 C ATOM 282 CD2 TRP A 16 -7.232 4.612 -1.731 1.00 0.00 C ATOM 283 NE1 TRP A 16 -8.028 5.946 -3.345 1.00 0.00 N ATOM 284 CE2 TRP A 16 -7.228 5.927 -2.233 1.00 0.00 C ATOM 285 CE3 TRP A 16 -6.484 4.327 -0.586 1.00 0.00 C ATOM 286 CZ2 TRP A 16 -6.506 6.953 -1.629 1.00 0.00 C ATOM 287 CZ3 TRP A 16 -5.767 5.345 0.013 1.00 0.00 C ATOM 288 CH2 TRP A 16 -5.783 6.645 -0.509 1.00 0.00 C ATOM 0 H TRP A 16 -7.434 0.639 -0.986 1.00 0.00 H new ATOM 0 HA TRP A 16 -9.080 2.891 -0.500 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -7.466 1.801 -2.587 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -9.056 2.081 -3.268 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -9.190 4.406 -4.361 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -8.220 6.764 -3.924 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -6.466 3.328 -0.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -6.516 7.956 -2.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -5.185 5.135 0.898 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -5.213 7.420 -0.017 1.00 0.00 H new ATOM 299 N TYR A 17 -10.503 0.135 -1.516 1.00 0.00 N ATOM 300 CA TYR A 17 -11.769 -0.548 -1.734 1.00 0.00 C ATOM 301 C TYR A 17 -12.522 -0.700 -0.413 1.00 0.00 C ATOM 302 O TYR A 17 -13.748 -0.809 -0.390 1.00 0.00 O ATOM 303 CB TYR A 17 -11.510 -1.919 -2.384 1.00 0.00 C ATOM 304 CG TYR A 17 -12.326 -3.059 -1.807 1.00 0.00 C ATOM 305 CD1 TYR A 17 -13.614 -3.318 -2.261 1.00 0.00 C ATOM 306 CD2 TYR A 17 -11.805 -3.877 -0.812 1.00 0.00 C ATOM 307 CE1 TYR A 17 -14.358 -4.359 -1.740 1.00 0.00 C ATOM 308 CE2 TYR A 17 -12.543 -4.921 -0.286 1.00 0.00 C ATOM 309 CZ TYR A 17 -13.819 -5.157 -0.753 1.00 0.00 C ATOM 310 OH TYR A 17 -14.556 -6.195 -0.232 1.00 0.00 O ATOM 0 H TYR A 17 -9.692 -0.484 -1.503 1.00 0.00 H new ATOM 0 HA TYR A 17 -12.389 0.044 -2.407 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -11.719 -1.845 -3.451 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -10.452 -2.160 -2.282 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -14.040 -2.695 -3.034 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -10.807 -3.694 -0.443 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -15.357 -4.547 -2.104 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -12.123 -5.548 0.486 1.00 0.00 H new ATOM 0 HH TYR A 17 -14.030 -6.658 0.453 1.00 0.00 H new ATOM 320 N ILE A 18 -11.772 -0.700 0.686 1.00 0.00 N ATOM 321 CA ILE A 18 -12.354 -0.834 2.017 1.00 0.00 C ATOM 322 C ILE A 18 -12.946 0.489 2.495 1.00 0.00 C ATOM 323 O ILE A 18 -14.079 0.537 2.973 1.00 0.00 O ATOM 324 CB ILE A 18 -11.303 -1.317 3.038 1.00 0.00 C ATOM 325 CG1 ILE A 18 -10.661 -2.620 2.560 1.00 0.00 C ATOM 326 CG2 ILE A 18 -11.937 -1.504 4.409 1.00 0.00 C ATOM 327 CD1 ILE A 18 -9.384 -2.972 3.292 1.00 0.00 C ATOM 0 H ILE A 18 -10.756 -0.608 0.680 1.00 0.00 H new ATOM 0 HA ILE A 18 -13.149 -1.576 1.945 1.00 0.00 H new ATOM 0 HB ILE A 18 -10.525 -0.558 3.122 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.376 -3.434 2.683 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -10.448 -2.540 1.494 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -11.181 -1.845 5.116 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -12.352 -0.556 4.750 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -12.733 -2.246 4.344 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -8.986 -3.908 2.900 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -8.652 -2.178 3.149 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -9.594 -3.085 4.356 1.00 0.00 H new