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= -0.431 X(o=-0.43,f=-0.053) USER MOD Single : A 12 THR OG1 : rot 60:sc= 0.679 USER MOD Single : A 13 ASN : amide:sc= -0.381 X(o=-0.38,f=-0.47) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -2.991 -0.881 -1.852 1.00 0.00 N ATOM 128 CA TRP A 8 -1.733 -0.164 -1.995 1.00 0.00 C ATOM 129 C TRP A 8 -1.282 0.411 -0.655 1.00 0.00 C ATOM 130 O TRP A 8 -0.102 0.703 -0.461 1.00 0.00 O ATOM 131 CB TRP A 8 -1.879 0.939 -3.047 1.00 0.00 C ATOM 132 CG TRP A 8 -2.188 2.281 -2.469 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.420 2.799 -2.209 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.241 3.269 -2.077 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.296 4.062 -1.679 1.00 0.00 N ATOM 136 CE2 TRP A 8 -1.962 4.373 -1.588 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.151 3.323 -2.094 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.330 5.522 -1.118 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.777 4.457 -1.630 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.040 5.546 -1.146 1.00 0.00 C ATOM 0 HA TRP A 8 -0.965 -0.862 -2.329 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -0.956 1.005 -3.623 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.670 0.662 -3.744 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.356 2.293 -2.392 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.068 4.668 -1.400 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.729 2.489 -2.465 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.898 6.362 -0.746 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.856 4.509 -1.639 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.562 6.421 -0.788 1.00 0.00 H new ATOM 151 N PHE A 9 -2.227 0.561 0.269 1.00 0.00 N ATOM 152 CA PHE A 9 -1.916 1.089 1.591 1.00 0.00 C ATOM 153 C PHE A 9 -1.003 0.126 2.338 1.00 0.00 C ATOM 154 O PHE A 9 -0.232 0.532 3.208 1.00 0.00 O ATOM 155 CB PHE A 9 -3.198 1.327 2.390 1.00 0.00 C ATOM 156 CG PHE A 9 -3.167 2.585 3.213 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.516 3.804 2.654 1.00 0.00 C ATOM 158 CD2 PHE A 9 -2.788 2.546 4.545 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.488 4.962 3.410 1.00 0.00 C ATOM 160 CE2 PHE A 9 -2.758 3.700 5.305 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.109 4.909 4.737 1.00 0.00 C ATOM 0 H PHE A 9 -3.209 0.325 0.127 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.402 2.043 1.471 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.042 1.373 1.702 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.370 0.476 3.049 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.813 3.850 1.617 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.513 1.603 4.995 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.762 5.906 2.963 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.460 3.656 6.342 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.087 5.812 5.330 1.00 0.00 H new ATOM 171 N ASN A 10 -1.086 -1.153 1.980 1.00 0.00 N ATOM 172 CA ASN A 10 -0.256 -2.175 2.604 1.00 0.00 C ATOM 173 C ASN A 10 1.065 -2.298 1.857 1.00 0.00 C ATOM 174 O ASN A 10 1.991 -2.975 2.306 1.00 0.00 O ATOM 175 CB ASN A 10 -0.981 -3.523 2.619 1.00 0.00 C ATOM 176 CG ASN A 10 -1.083 -4.145 1.240 1.00 0.00 C ATOM 177 OD1 ASN A 10 -2.082 -3.974 0.541 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.047 -4.875 0.842 1.00 0.00 N ATOM 0 H ASN A 10 -1.719 -1.504 1.262 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.057 -1.880 3.634 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.454 -4.207 3.284 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.982 -3.388 3.028 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.059 -5.320 -0.076 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.761 -4.990 1.454 1.00 0.00 H new ATOM 185 N ILE A 11 1.139 -1.630 0.711 1.00 0.00 N ATOM 186 CA ILE A 11 2.337 -1.645 -0.116 1.00 0.00 C ATOM 187 C ILE A 11 3.337 -0.595 0.356 1.00 0.00 C ATOM 188 O ILE A 11 4.542 -0.747 0.172 1.00 0.00 O ATOM 189 CB ILE A 11 1.995 -1.395 -1.599 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.900 -2.365 -2.059 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.241 -1.532 -2.464 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.575 -2.271 -3.536 1.00 0.00 C ATOM 0 H ILE A 11 0.377 -1.068 0.333 1.00 0.00 H new ATOM 0 HA ILE A 11 2.784 -2.634 -0.020 1.00 0.00 H new ATOM 0 HB ILE A 11 1.620 -0.377 -1.707 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.212 -3.384 -1.830 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.006 -2.173 -1.485 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.981 -1.352 -3.507 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.987 -0.804 -2.145 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.648 -2.538 -2.359 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.208 -2.988 -3.783 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.231 -1.263 -3.769 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.468 -2.494 -4.120 1.00 0.00 H new ATOM 204 N THR A 12 2.829 0.468 0.972 1.00 0.00 N ATOM 205 CA THR A 12 3.679 1.543 1.475 1.00 0.00 C ATOM 206 C THR A 12 4.593 1.051 2.596 1.00 0.00 C ATOM 207 O THR A 12 5.395 1.814 3.133 1.00 0.00 O ATOM 208 CB THR A 12 2.838 2.723 1.999 1.00 0.00 C ATOM 209 OG1 THR A 12 1.468 2.327 2.136 1.00 0.00 O ATOM 210 CG2 THR A 12 2.932 3.915 1.060 1.00 0.00 C ATOM 0 H THR A 12 1.832 0.608 1.135 1.00 0.00 H new ATOM 0 HA THR A 12 4.288 1.880 0.636 1.00 0.00 H new ATOM 0 HB THR A 12 3.232 3.015 2.973 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.405 1.577 2.764 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.330 4.735 1.452 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.971 4.234 0.980 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.562 3.632 0.074 1.00 0.00 H new ATOM 218 N ASN A 13 4.465 -0.227 2.945 1.00 0.00 N ATOM 219 CA ASN A 13 5.279 -0.817 4.003 1.00 0.00 C ATOM 220 C ASN A 13 6.555 -1.435 3.440 1.00 0.00 C ATOM 221 O ASN A 13 7.642 -1.237 3.985 1.00 0.00 O ATOM 222 CB ASN A 13 4.476 -1.876 4.761 1.00 0.00 C ATOM 223 CG ASN A 13 3.066 -1.416 5.077 1.00 0.00 C ATOM 224 OD1 ASN A 13 2.118 -2.198 5.013 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.921 -0.141 5.420 1.00 0.00 N ATOM 0 H ASN A 13 3.806 -0.873 2.511 1.00 0.00 H new ATOM 0 HA ASN A 13 5.562 -0.020 4.691 1.00 0.00 H new ATOM 0 HB2 ASN A 13 4.433 -2.789 4.167 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.991 -2.123 5.689 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.995 0.225 5.643 1.00 0.00 H new ATOM 0 HD22 ASN A 13 3.735 0.472 5.460 1.00 0.00 H new ATOM 232 N TRP A 14 6.422 -2.182 2.347 1.00 0.00 N ATOM 233 CA TRP A 14 7.575 -2.822 1.720 1.00 0.00 C ATOM 234 C TRP A 14 8.100 -1.983 0.564 1.00 0.00 C ATOM 235 O TRP A 14 9.310 -1.864 0.376 1.00 0.00 O ATOM 236 CB TRP A 14 7.236 -4.232 1.229 1.00 0.00 C ATOM 237 CG TRP A 14 5.863 -4.371 0.645 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.680 -4.348 1.321 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.534 -4.577 -0.733 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.634 -4.520 0.451 1.00 0.00 N ATOM 241 CE2 TRP A 14 4.132 -4.665 -0.818 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.288 -4.692 -1.904 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.472 -4.865 -2.028 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.631 -4.891 -3.103 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.235 -4.976 -3.157 1.00 0.00 C ATOM 0 H TRP A 14 5.533 -2.358 1.879 1.00 0.00 H new ATOM 0 HA TRP A 14 8.352 -2.902 2.480 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.969 -4.528 0.478 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.335 -4.927 2.062 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.581 -4.214 2.388 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.647 -4.537 0.706 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.366 -4.626 -1.872 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.395 -4.930 -2.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.204 -4.982 -4.014 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.751 -5.132 -4.110 1.00 0.00 H new ATOM 256 N LEU A 15 7.189 -1.395 -0.205 1.00 0.00 N ATOM 257 CA LEU A 15 7.582 -0.559 -1.329 1.00 0.00 C ATOM 258 C LEU A 15 8.474 0.572 -0.832 1.00 0.00 C ATOM 259 O LEU A 15 9.399 0.997 -1.521 1.00 0.00 O ATOM 260 CB LEU A 15 6.348 -0.012 -2.061 1.00 0.00 C ATOM 261 CG LEU A 15 5.948 1.423 -1.716 1.00 0.00 C ATOM 262 CD1 LEU A 15 6.713 2.415 -2.578 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.451 1.616 -1.894 1.00 0.00 C ATOM 0 H LEU A 15 6.182 -1.482 -0.070 1.00 0.00 H new ATOM 0 HA LEU A 15 8.143 -1.161 -2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.531 -0.070 -3.134 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.503 -0.666 -1.846 1.00 0.00 H new ATOM 0 HG LEU A 15 6.201 1.606 -0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.414 3.430 -2.317 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.783 2.297 -2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.491 2.230 -3.629 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.184 2.643 -1.644 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.178 1.412 -2.929 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.915 0.932 -1.236 1.00 0.00 H new ATOM 275 N TRP A 16 8.198 1.037 0.385 1.00 0.00 N ATOM 276 CA TRP A 16 8.987 2.098 0.994 1.00 0.00 C ATOM 277 C TRP A 16 10.407 1.604 1.226 1.00 0.00 C ATOM 278 O TRP A 16 11.371 2.363 1.128 1.00 0.00 O ATOM 279 CB TRP A 16 8.359 2.538 2.320 1.00 0.00 C ATOM 280 CG TRP A 16 8.123 4.015 2.408 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.660 4.877 3.321 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.288 4.804 1.553 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.212 6.154 3.085 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.368 6.135 2.005 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.481 4.516 0.449 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.673 7.173 1.391 1.00 0.00 C ATOM 287 CZ3 TRP A 16 5.791 5.547 -0.159 1.00 0.00 C ATOM 288 CH2 TRP A 16 5.891 6.862 0.313 1.00 0.00 C ATOM 0 H TRP A 16 7.433 0.694 0.966 1.00 0.00 H new ATOM 0 HA TRP A 16 9.008 2.956 0.322 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.411 2.018 2.454 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.009 2.232 3.140 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.338 4.596 4.113 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.466 6.981 3.625 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.398 3.505 0.078 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.749 8.188 1.753 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.164 5.335 -1.013 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.339 7.646 -0.184 1.00 0.00 H new ATOM 299 N TYR A 17 10.520 0.312 1.520 1.00 0.00 N ATOM 300 CA TYR A 17 11.811 -0.318 1.751 1.00 0.00 C ATOM 301 C TYR A 17 12.598 -0.389 0.444 1.00 0.00 C ATOM 302 O TYR A 17 13.829 -0.344 0.441 1.00 0.00 O ATOM 303 CB TYR A 17 11.610 -1.721 2.346 1.00 0.00 C ATOM 304 CG TYR A 17 12.581 -2.764 1.833 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.844 -2.903 2.394 1.00 0.00 C ATOM 306 CD2 TYR A 17 12.232 -3.609 0.786 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.732 -3.853 1.926 1.00 0.00 C ATOM 308 CE2 TYR A 17 13.113 -4.561 0.313 1.00 0.00 C ATOM 309 CZ TYR A 17 14.362 -4.679 0.885 1.00 0.00 C ATOM 310 OH TYR A 17 15.243 -5.626 0.416 1.00 0.00 O ATOM 0 H TYR A 17 9.725 -0.321 1.604 1.00 0.00 H new ATOM 0 HA TYR A 17 12.381 0.279 2.463 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.702 -1.659 3.430 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.594 -2.051 2.131 1.00 0.00 H new ATOM 0 HD1 TYR A 17 14.137 -2.258 3.209 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.255 -3.519 0.335 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.711 -3.948 2.373 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.825 -5.210 -0.501 1.00 0.00 H new ATOM 0 HH TYR A 17 14.827 -6.125 -0.318 1.00 0.00 H new ATOM 320 N ILE A 18 11.872 -0.494 -0.666 1.00 0.00 N ATOM 321 CA ILE A 18 12.487 -0.566 -1.985 1.00 0.00 C ATOM 322 C ILE A 18 12.932 0.816 -2.455 1.00 0.00 C ATOM 323 O ILE A 18 14.122 1.060 -2.661 1.00 0.00 O ATOM 324 CB ILE A 18 11.515 -1.166 -3.023 1.00 0.00 C ATOM 325 CG1 ILE A 18 11.007 -2.530 -2.551 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.193 -1.289 -4.380 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.608 -2.857 -3.030 1.00 0.00 C ATOM 0 H ILE A 18 10.853 -0.531 -0.676 1.00 0.00 H new ATOM 0 HA ILE A 18 13.358 -1.215 -1.899 1.00 0.00 H new ATOM 0 HB ILE A 18 10.661 -0.496 -3.126 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.691 -3.303 -2.900 1.00 0.00 H new ATOM 0 HG13 ILE A 18 11.024 -2.557 -1.461 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.493 -1.714 -5.099 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.509 -0.303 -4.720 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.064 -1.939 -4.294 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.316 -3.838 -2.657 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.911 -2.105 -2.659 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.589 -2.863 -4.120 1.00 0.00 H new