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=-0.00666 X(o=-0.0067,f=-0.18) USER MOD Single : A 12 THR OG1 : rot 55:sc= 0.371 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.136 0.593 1.715 1.00 0.00 N ATOM 128 CA TRP A 8 -1.927 -0.212 1.843 1.00 0.00 C ATOM 129 C TRP A 8 -1.386 -0.593 0.468 1.00 0.00 C ATOM 130 O TRP A 8 -0.191 -0.843 0.309 1.00 0.00 O ATOM 131 CB TRP A 8 -2.212 -1.465 2.680 1.00 0.00 C ATOM 132 CG TRP A 8 -2.457 -2.696 1.862 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.656 -3.149 1.398 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.472 -3.627 1.411 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.476 -4.311 0.685 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.142 -4.624 0.678 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.088 -3.711 1.556 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.469 -5.694 0.093 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.579 -4.769 0.977 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.110 -5.750 0.252 1.00 0.00 C ATOM 0 HA TRP A 8 -1.167 0.380 2.353 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.368 -1.645 3.346 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.082 -1.280 3.310 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.607 -2.666 1.566 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.215 -4.852 0.235 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.452 -2.960 2.113 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.999 -6.451 -0.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.651 -4.843 1.084 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.442 -6.567 -0.190 1.00 0.00 H new ATOM 151 N PHE A 9 -2.273 -0.631 -0.522 1.00 0.00 N ATOM 152 CA PHE A 9 -1.880 -0.974 -1.883 1.00 0.00 C ATOM 153 C PHE A 9 -0.943 0.086 -2.446 1.00 0.00 C ATOM 154 O PHE A 9 -0.146 -0.186 -3.344 1.00 0.00 O ATOM 155 CB PHE A 9 -3.116 -1.116 -2.773 1.00 0.00 C ATOM 156 CG PHE A 9 -3.152 -2.398 -3.556 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.322 -3.614 -2.914 1.00 0.00 C ATOM 158 CD2 PHE A 9 -3.016 -2.386 -4.935 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.357 -4.794 -3.632 1.00 0.00 C ATOM 160 CE2 PHE A 9 -3.050 -3.563 -5.659 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.221 -4.769 -5.006 1.00 0.00 C ATOM 0 H PHE A 9 -3.266 -0.429 -0.407 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.354 -1.928 -1.863 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.009 -1.055 -2.152 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.152 -0.276 -3.466 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.428 -3.640 -1.840 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.882 -1.446 -5.450 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.491 -5.735 -3.119 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.943 -3.540 -6.733 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.248 -5.690 -5.569 1.00 0.00 H new ATOM 171 N ASN A 10 -1.039 1.294 -1.901 1.00 0.00 N ATOM 172 CA ASN A 10 -0.193 2.398 -2.334 1.00 0.00 C ATOM 173 C ASN A 10 1.091 2.428 -1.515 1.00 0.00 C ATOM 174 O ASN A 10 2.015 3.186 -1.811 1.00 0.00 O ATOM 175 CB ASN A 10 -0.937 3.728 -2.196 1.00 0.00 C ATOM 176 CG ASN A 10 -1.104 4.150 -0.749 1.00 0.00 C ATOM 177 OD1 ASN A 10 -2.004 3.681 -0.053 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.235 5.042 -0.288 1.00 0.00 N ATOM 0 H ASN A 10 -1.695 1.533 -1.158 1.00 0.00 H new ATOM 0 HA ASN A 10 0.061 2.249 -3.383 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.394 4.503 -2.737 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.919 3.642 -2.662 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.299 5.364 0.678 1.00 0.00 H new ATOM 0 HD22 ASN A 10 0.496 5.405 -0.900 1.00 0.00 H new ATOM 185 N ILE A 11 1.138 1.590 -0.483 1.00 0.00 N ATOM 186 CA ILE A 11 2.302 1.504 0.389 1.00 0.00 C ATOM 187 C ILE A 11 3.349 0.559 -0.190 1.00 0.00 C ATOM 188 O ILE A 11 4.544 0.726 0.043 1.00 0.00 O ATOM 189 CB ILE A 11 1.915 1.022 1.802 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.778 1.883 2.361 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.127 1.059 2.724 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.432 1.581 3.806 1.00 0.00 C ATOM 0 H ILE A 11 0.378 0.958 -0.231 1.00 0.00 H new ATOM 0 HA ILE A 11 2.720 2.508 0.460 1.00 0.00 H new ATOM 0 HB ILE A 11 1.566 -0.009 1.740 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.056 2.934 2.276 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.111 1.737 1.747 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.839 0.716 3.718 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.906 0.408 2.327 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.505 2.079 2.788 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.381 2.231 4.129 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.122 0.540 3.896 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.306 1.755 4.433 1.00 0.00 H new ATOM 204 N THR A 12 2.893 -0.433 -0.949 1.00 0.00 N ATOM 205 CA THR A 12 3.793 -1.404 -1.562 1.00 0.00 C ATOM 206 C THR A 12 4.712 -0.739 -2.585 1.00 0.00 C ATOM 207 O THR A 12 5.552 -1.398 -3.197 1.00 0.00 O ATOM 208 CB THR A 12 3.011 -2.535 -2.254 1.00 0.00 C ATOM 209 OG1 THR A 12 1.658 -2.124 -2.488 1.00 0.00 O ATOM 210 CG2 THR A 12 3.023 -3.798 -1.406 1.00 0.00 C ATOM 0 H THR A 12 1.906 -0.585 -1.154 1.00 0.00 H new ATOM 0 HA THR A 12 4.395 -1.825 -0.757 1.00 0.00 H new ATOM 0 HB THR A 12 3.494 -2.751 -3.207 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.654 -1.282 -2.989 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.464 -4.583 -1.915 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.052 -4.125 -1.254 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.561 -3.592 -0.440 1.00 0.00 H new ATOM 218 N ASN A 13 4.545 0.568 -2.766 1.00 0.00 N ATOM 219 CA ASN A 13 5.358 1.319 -3.715 1.00 0.00 C ATOM 220 C ASN A 13 6.604 1.892 -3.042 1.00 0.00 C ATOM 221 O ASN A 13 7.703 1.818 -3.592 1.00 0.00 O ATOM 222 CB ASN A 13 4.536 2.449 -4.339 1.00 0.00 C ATOM 223 CG ASN A 13 4.010 2.090 -5.715 1.00 0.00 C ATOM 224 OD1 ASN A 13 4.684 2.299 -6.724 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.799 1.548 -5.763 1.00 0.00 N ATOM 0 H ASN A 13 3.854 1.128 -2.267 1.00 0.00 H new ATOM 0 HA ASN A 13 5.678 0.633 -4.499 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.698 2.689 -3.684 1.00 0.00 H new ATOM 0 HB3 ASN A 13 5.152 3.345 -4.411 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.392 1.287 -6.661 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.275 1.393 -4.902 1.00 0.00 H new ATOM 232 N TRP A 14 6.428 2.462 -1.852 1.00 0.00 N ATOM 233 CA TRP A 14 7.547 3.044 -1.115 1.00 0.00 C ATOM 234 C TRP A 14 8.081 2.069 -0.075 1.00 0.00 C ATOM 235 O TRP A 14 9.292 1.957 0.114 1.00 0.00 O ATOM 236 CB TRP A 14 7.146 4.362 -0.443 1.00 0.00 C ATOM 237 CG TRP A 14 5.750 4.380 0.102 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.590 4.421 -0.615 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.368 4.378 1.482 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.511 4.437 0.231 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.961 4.414 1.525 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.078 4.346 2.685 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.253 4.422 2.724 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.374 4.354 3.874 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.974 4.392 3.886 1.00 0.00 C ATOM 0 H TRP A 14 5.527 2.533 -1.380 1.00 0.00 H new ATOM 0 HA TRP A 14 8.338 3.253 -1.836 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.843 4.568 0.369 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.251 5.171 -1.166 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.530 4.438 -1.693 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.533 4.462 -0.056 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.158 4.316 2.686 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.173 4.451 2.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 5.912 4.331 4.810 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.453 4.398 4.832 1.00 0.00 H new ATOM 256 N LEU A 15 7.178 1.355 0.591 1.00 0.00 N ATOM 257 CA LEU A 15 7.578 0.382 1.598 1.00 0.00 C ATOM 258 C LEU A 15 8.501 -0.655 0.968 1.00 0.00 C ATOM 259 O LEU A 15 9.455 -1.118 1.593 1.00 0.00 O ATOM 260 CB LEU A 15 6.346 -0.287 2.228 1.00 0.00 C ATOM 261 CG LEU A 15 5.986 -1.670 1.683 1.00 0.00 C ATOM 262 CD1 LEU A 15 6.774 -2.751 2.405 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.492 -1.924 1.814 1.00 0.00 C ATOM 0 H LEU A 15 6.171 1.432 0.452 1.00 0.00 H new ATOM 0 HA LEU A 15 8.118 0.895 2.394 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.512 -0.373 3.302 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.488 0.371 2.090 1.00 0.00 H new ATOM 0 HG LEU A 15 6.249 -1.700 0.626 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.504 -3.728 2.003 1.00 0.00 H new ATOM 0 HD12 LEU A 15 7.841 -2.581 2.260 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.543 -2.720 3.470 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.255 -2.913 1.421 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.205 -1.873 2.864 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.944 -1.169 1.251 1.00 0.00 H new ATOM 275 N TRP A 16 8.216 -0.998 -0.286 1.00 0.00 N ATOM 276 CA TRP A 16 9.026 -1.960 -1.021 1.00 0.00 C ATOM 277 C TRP A 16 10.436 -1.414 -1.195 1.00 0.00 C ATOM 278 O TRP A 16 11.409 -2.165 -1.264 1.00 0.00 O ATOM 279 CB TRP A 16 8.400 -2.241 -2.389 1.00 0.00 C ATOM 280 CG TRP A 16 8.231 -3.700 -2.685 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.836 -4.405 -3.684 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.398 -4.630 -1.983 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.433 -5.718 -3.645 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.550 -5.881 -2.610 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.539 -4.527 -0.885 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.876 -7.019 -2.175 1.00 0.00 C ATOM 287 CZ3 TRP A 16 5.870 -5.658 -0.455 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.043 -6.889 -1.098 1.00 0.00 C ATOM 0 H TRP A 16 7.428 -0.622 -0.813 1.00 0.00 H new ATOM 0 HA TRP A 16 9.069 -2.893 -0.459 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.426 -1.754 -2.440 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.022 -1.792 -3.163 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.530 -3.992 -4.401 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.741 -6.452 -4.283 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.400 -3.581 -0.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.006 -7.970 -2.670 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.203 -5.590 0.391 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.508 -7.754 -0.736 1.00 0.00 H new ATOM 299 N TYR A 17 10.529 -0.089 -1.253 1.00 0.00 N ATOM 300 CA TYR A 17 11.806 0.593 -1.405 1.00 0.00 C ATOM 301 C TYR A 17 12.550 0.621 -0.071 1.00 0.00 C ATOM 302 O TYR A 17 13.780 0.568 -0.030 1.00 0.00 O ATOM 303 CB TYR A 17 11.574 2.020 -1.927 1.00 0.00 C ATOM 304 CG TYR A 17 12.523 3.053 -1.357 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.807 3.203 -1.866 1.00 0.00 C ATOM 306 CD2 TYR A 17 12.133 3.877 -0.308 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.675 4.145 -1.347 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.995 4.822 0.216 1.00 0.00 C ATOM 309 CZ TYR A 17 14.265 4.951 -0.307 1.00 0.00 C ATOM 310 OH TYR A 17 15.127 5.890 0.214 1.00 0.00 O ATOM 0 H TYR A 17 9.726 0.537 -1.196 1.00 0.00 H new ATOM 0 HA TYR A 17 12.418 0.052 -2.127 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.668 2.017 -3.013 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.551 2.317 -1.697 1.00 0.00 H new ATOM 0 HD1 TYR A 17 14.132 2.573 -2.681 1.00 0.00 H new ATOM 0 HD2 TYR A 17 11.140 3.777 0.105 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.670 4.249 -1.754 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.676 5.456 1.030 1.00 0.00 H new ATOM 0 HH TYR A 17 14.682 6.375 0.940 1.00 0.00 H new ATOM 320 N ILE A 18 11.790 0.705 1.017 1.00 0.00 N ATOM 321 CA ILE A 18 12.364 0.741 2.357 1.00 0.00 C ATOM 322 C ILE A 18 12.980 -0.604 2.730 1.00 0.00 C ATOM 323 O ILE A 18 14.140 -0.674 3.138 1.00 0.00 O ATOM 324 CB ILE A 18 11.300 1.118 3.408 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.632 2.442 3.034 1.00 0.00 C ATOM 326 CG2 ILE A 18 11.925 1.208 4.793 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.299 2.661 3.716 1.00 0.00 C ATOM 0 H ILE A 18 10.771 0.750 0.996 1.00 0.00 H new ATOM 0 HA ILE A 18 13.145 1.501 2.349 1.00 0.00 H new ATOM 0 HB ILE A 18 10.539 0.338 3.426 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.302 3.263 3.291 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.488 2.475 1.954 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.159 1.475 5.521 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.359 0.244 5.060 1.00 0.00 H new ATOM 0 HG23 ILE A 18 12.705 1.969 4.791 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.884 3.619 3.404 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.613 1.861 3.439 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.439 2.661 4.797 1.00 0.00 H new