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= -0.569 X(o=-0.57,f=-0.13) USER MOD Single : A 12 THR OG1 : rot -85:sc= 0.102 USER MOD Single : A 13 ASN : amide:sc= -2.96 K(o=-3,f=-1.2) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.235 -0.478 -1.583 1.00 0.00 N ATOM 128 CA TRP A 8 -1.969 0.222 -1.769 1.00 0.00 C ATOM 129 C TRP A 8 -1.380 0.650 -0.428 1.00 0.00 C ATOM 130 O TRP A 8 -0.166 0.797 -0.295 1.00 0.00 O ATOM 131 CB TRP A 8 -2.162 1.432 -2.690 1.00 0.00 C ATOM 132 CG TRP A 8 -2.299 2.732 -1.961 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.455 3.317 -1.540 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.238 3.604 -1.565 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.179 4.506 -0.908 1.00 0.00 N ATOM 136 CE2 TRP A 8 -1.822 4.704 -0.910 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.149 3.558 -1.703 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.061 5.750 -0.394 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.903 4.593 -1.191 1.00 0.00 C ATOM 140 CH2 TRP A 8 0.298 5.678 -0.543 1.00 0.00 C ATOM 0 HA TRP A 8 -1.263 -0.463 -2.240 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.314 1.496 -3.372 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.051 1.274 -3.301 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.444 2.907 -1.682 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -3.870 5.138 -0.504 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.624 2.726 -2.202 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.526 6.587 0.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.978 4.567 -1.291 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.916 6.473 -0.153 1.00 0.00 H new ATOM 151 N PHE A 9 -2.243 0.843 0.565 1.00 0.00 N ATOM 152 CA PHE A 9 -1.791 1.243 1.892 1.00 0.00 C ATOM 153 C PHE A 9 -0.919 0.152 2.494 1.00 0.00 C ATOM 154 O PHE A 9 -0.052 0.419 3.327 1.00 0.00 O ATOM 155 CB PHE A 9 -2.984 1.532 2.803 1.00 0.00 C ATOM 156 CG PHE A 9 -2.993 2.929 3.353 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.609 3.955 2.657 1.00 0.00 C ATOM 158 CD2 PHE A 9 -2.386 3.215 4.565 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.620 5.243 3.158 1.00 0.00 C ATOM 160 CE2 PHE A 9 -2.393 4.501 5.072 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.011 5.516 4.368 1.00 0.00 C ATOM 0 H PHE A 9 -3.253 0.730 0.476 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.203 2.156 1.799 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.906 1.363 2.246 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -2.978 0.824 3.632 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.087 3.746 1.711 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -1.902 2.425 5.120 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.104 6.035 2.605 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -1.916 4.712 6.018 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.018 6.521 4.763 1.00 0.00 H new ATOM 171 N ASN A 10 -1.147 -1.079 2.048 1.00 0.00 N ATOM 172 CA ASN A 10 -0.377 -2.219 2.519 1.00 0.00 C ATOM 173 C ASN A 10 0.848 -2.421 1.635 1.00 0.00 C ATOM 174 O ASN A 10 1.479 -3.477 1.658 1.00 0.00 O ATOM 175 CB ASN A 10 -1.241 -3.483 2.525 1.00 0.00 C ATOM 176 CG ASN A 10 -1.452 -4.051 1.134 1.00 0.00 C ATOM 177 OD1 ASN A 10 -2.401 -3.688 0.439 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.566 -4.950 0.721 1.00 0.00 N ATOM 0 H ASN A 10 -1.862 -1.311 1.358 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.048 -2.022 3.539 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.770 -4.238 3.154 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.209 -3.255 2.971 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.657 -5.368 -0.205 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.206 -5.222 1.330 1.00 0.00 H new ATOM 185 N ILE A 11 1.173 -1.393 0.856 1.00 0.00 N ATOM 186 CA ILE A 11 2.319 -1.436 -0.045 1.00 0.00 C ATOM 187 C ILE A 11 3.423 -0.500 0.435 1.00 0.00 C ATOM 188 O ILE A 11 4.602 -0.731 0.175 1.00 0.00 O ATOM 189 CB ILE A 11 1.919 -1.047 -1.483 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.767 -1.935 -1.968 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.119 -1.151 -2.416 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.461 -1.794 -3.445 1.00 0.00 C ATOM 0 H ILE A 11 0.655 -0.515 0.832 1.00 0.00 H new ATOM 0 HA ILE A 11 2.687 -2.462 -0.045 1.00 0.00 H new ATOM 0 HB ILE A 11 1.579 -0.011 -1.487 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.010 -2.976 -1.755 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.130 -1.694 -1.397 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.819 -0.873 -3.427 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.906 -0.479 -2.073 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.492 -2.175 -2.417 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.365 -2.454 -3.710 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.185 -0.762 -3.663 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.342 -2.064 -4.027 1.00 0.00 H new ATOM 204 N THR A 12 3.031 0.558 1.138 1.00 0.00 N ATOM 205 CA THR A 12 3.986 1.533 1.655 1.00 0.00 C ATOM 206 C THR A 12 4.967 0.891 2.633 1.00 0.00 C ATOM 207 O THR A 12 5.906 1.539 3.094 1.00 0.00 O ATOM 208 CB THR A 12 3.270 2.698 2.363 1.00 0.00 C ATOM 209 OG1 THR A 12 1.933 2.317 2.707 1.00 0.00 O ATOM 210 CG2 THR A 12 3.237 3.934 1.476 1.00 0.00 C ATOM 0 H THR A 12 2.057 0.762 1.363 1.00 0.00 H new ATOM 0 HA THR A 12 4.536 1.916 0.795 1.00 0.00 H new ATOM 0 HB THR A 12 3.825 2.936 3.271 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.342 2.470 1.941 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.726 4.743 1.998 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.256 4.240 1.241 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.705 3.705 0.553 1.00 0.00 H new ATOM 218 N ASN A 13 4.744 -0.382 2.952 1.00 0.00 N ATOM 219 CA ASN A 13 5.616 -1.096 3.881 1.00 0.00 C ATOM 220 C ASN A 13 6.798 -1.734 3.152 1.00 0.00 C ATOM 221 O ASN A 13 7.947 -1.571 3.563 1.00 0.00 O ATOM 222 CB ASN A 13 4.839 -2.168 4.653 1.00 0.00 C ATOM 223 CG ASN A 13 3.422 -2.353 4.150 1.00 0.00 C ATOM 224 OD1 ASN A 13 3.069 -3.416 3.641 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.599 -1.320 4.296 1.00 0.00 N ATOM 0 H ASN A 13 3.972 -0.937 2.583 1.00 0.00 H new ATOM 0 HA ASN A 13 6.001 -0.364 4.591 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.371 -3.117 4.580 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.811 -1.898 5.709 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.632 -1.390 3.980 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.935 -0.457 4.724 1.00 0.00 H new ATOM 232 N TRP A 14 6.516 -2.462 2.072 1.00 0.00 N ATOM 233 CA TRP A 14 7.576 -3.115 1.307 1.00 0.00 C ATOM 234 C TRP A 14 8.107 -2.202 0.209 1.00 0.00 C ATOM 235 O TRP A 14 9.315 -2.133 -0.016 1.00 0.00 O ATOM 236 CB TRP A 14 7.103 -4.442 0.703 1.00 0.00 C ATOM 237 CG TRP A 14 5.705 -4.422 0.158 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.546 -4.400 0.875 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.321 -4.450 -1.222 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.466 -4.406 0.029 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.915 -4.437 -1.264 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.029 -4.480 -2.426 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.205 -4.457 -2.462 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.324 -4.498 -3.615 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.925 -4.487 -3.625 1.00 0.00 C ATOM 0 H TRP A 14 5.574 -2.613 1.711 1.00 0.00 H new ATOM 0 HA TRP A 14 8.385 -3.328 2.005 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.786 -4.725 -0.098 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.169 -5.217 1.467 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.486 -4.381 1.953 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.488 -4.390 0.317 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.109 -4.489 -2.428 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.125 -4.449 -2.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.862 -4.521 -4.551 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.403 -4.503 -4.570 1.00 0.00 H new ATOM 256 N LEU A 15 7.206 -1.499 -0.471 1.00 0.00 N ATOM 257 CA LEU A 15 7.606 -0.589 -1.538 1.00 0.00 C ATOM 258 C LEU A 15 8.608 0.432 -1.008 1.00 0.00 C ATOM 259 O LEU A 15 9.539 0.826 -1.711 1.00 0.00 O ATOM 260 CB LEU A 15 6.378 0.106 -2.148 1.00 0.00 C ATOM 261 CG LEU A 15 6.103 1.530 -1.662 1.00 0.00 C ATOM 262 CD1 LEU A 15 6.895 2.539 -2.480 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.616 1.839 -1.736 1.00 0.00 C ATOM 0 H LEU A 15 6.201 -1.542 -0.303 1.00 0.00 H new ATOM 0 HA LEU A 15 8.088 -1.165 -2.328 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.500 0.130 -3.231 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.499 -0.504 -1.939 1.00 0.00 H new ATOM 0 HG LEU A 15 6.422 1.604 -0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.685 3.546 -2.118 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.961 2.332 -2.380 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.608 2.463 -3.529 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.438 2.856 -1.387 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.276 1.745 -2.767 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.067 1.138 -1.107 1.00 0.00 H new ATOM 275 N TRP A 16 8.422 0.840 0.245 1.00 0.00 N ATOM 276 CA TRP A 16 9.321 1.796 0.876 1.00 0.00 C ATOM 277 C TRP A 16 10.693 1.163 1.066 1.00 0.00 C ATOM 278 O TRP A 16 11.720 1.837 0.997 1.00 0.00 O ATOM 279 CB TRP A 16 8.760 2.249 2.226 1.00 0.00 C ATOM 280 CG TRP A 16 8.631 3.737 2.348 1.00 0.00 C ATOM 281 CD1 TRP A 16 9.233 4.538 3.275 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.847 4.603 1.518 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.874 5.849 3.071 1.00 0.00 N ATOM 284 CE2 TRP A 16 8.024 5.914 1.998 1.00 0.00 C ATOM 285 CE3 TRP A 16 7.015 4.397 0.414 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.399 7.013 1.412 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.395 5.487 -0.167 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.590 6.781 0.333 1.00 0.00 C ATOM 0 H TRP A 16 7.657 0.523 0.841 1.00 0.00 H new ATOM 0 HA TRP A 16 9.414 2.669 0.231 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.781 1.793 2.376 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.408 1.881 3.022 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.895 4.192 4.055 1.00 0.00 H new ATOM 0 HE1 TRP A 16 9.189 6.644 3.627 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.859 3.403 0.022 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.548 8.012 1.795 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.750 5.339 -1.020 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.092 7.613 -0.143 1.00 0.00 H new ATOM 299 N TYR A 17 10.692 -0.147 1.290 1.00 0.00 N ATOM 300 CA TYR A 17 11.924 -0.899 1.475 1.00 0.00 C ATOM 301 C TYR A 17 12.674 -1.007 0.149 1.00 0.00 C ATOM 302 O TYR A 17 13.903 -1.079 0.119 1.00 0.00 O ATOM 303 CB TYR A 17 11.607 -2.295 2.035 1.00 0.00 C ATOM 304 CG TYR A 17 12.481 -3.404 1.485 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.756 -3.626 1.992 1.00 0.00 C ATOM 306 CD2 TYR A 17 12.030 -4.226 0.460 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.556 -4.636 1.492 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.824 -5.238 -0.045 1.00 0.00 C ATOM 309 CZ TYR A 17 14.086 -5.439 0.474 1.00 0.00 C ATOM 310 OH TYR A 17 14.880 -6.446 -0.026 1.00 0.00 O ATOM 0 H TYR A 17 9.844 -0.711 1.348 1.00 0.00 H new ATOM 0 HA TYR A 17 12.560 -0.376 2.189 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.712 -2.270 3.120 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.565 -2.531 1.821 1.00 0.00 H new ATOM 0 HD1 TYR A 17 14.127 -2.999 2.789 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.042 -4.072 0.051 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.545 -4.796 1.897 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.458 -5.868 -0.842 1.00 0.00 H new ATOM 0 HH TYR A 17 14.400 -6.919 -0.738 1.00 0.00 H new ATOM 320 N ILE A 18 11.916 -1.015 -0.944 1.00 0.00 N ATOM 321 CA ILE A 18 12.490 -1.112 -2.280 1.00 0.00 C ATOM 322 C ILE A 18 13.256 0.156 -2.642 1.00 0.00 C ATOM 323 O ILE A 18 14.350 0.092 -3.203 1.00 0.00 O ATOM 324 CB ILE A 18 11.397 -1.367 -3.339 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.700 -2.702 -3.069 1.00 0.00 C ATOM 326 CG2 ILE A 18 11.992 -1.352 -4.739 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.309 -2.791 -3.658 1.00 0.00 C ATOM 0 H ILE A 18 10.898 -0.955 -0.929 1.00 0.00 H new ATOM 0 HA ILE A 18 13.180 -1.955 -2.272 1.00 0.00 H new ATOM 0 HB ILE A 18 10.659 -0.568 -3.273 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.310 -3.509 -3.476 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.640 -2.859 -1.992 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.205 -1.534 -5.471 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.448 -0.381 -4.930 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.750 -2.131 -4.821 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.877 -3.765 -3.426 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.683 -2.006 -3.233 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.363 -2.666 -4.739 1.00 0.00 H new