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= -0.417 X(o=-0.42,f=-0.048) USER MOD Single : A 12 THR OG1 : rot 180:sc=-0.000489 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 -3.060 -0.323 2.817 1.00 0.00 N ATOM 128 CA TRP A 8 -1.812 -1.078 2.796 1.00 0.00 C ATOM 129 C TRP A 8 -1.375 -1.361 1.362 1.00 0.00 C ATOM 130 O TRP A 8 -0.186 -1.525 1.086 1.00 0.00 O ATOM 131 CB TRP A 8 -1.978 -2.381 3.587 1.00 0.00 C ATOM 132 CG TRP A 8 -2.314 -3.568 2.739 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.559 -4.026 2.421 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.386 -4.444 2.101 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.459 -5.140 1.621 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.132 -5.416 1.410 1.00 0.00 C ATOM 137 CE3 TRP A 8 0.006 -4.497 2.048 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.528 -6.432 0.674 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.605 -5.501 1.319 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.160 -6.459 0.639 1.00 0.00 C ATOM 0 HA TRP A 8 -1.031 -0.481 3.268 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.055 -2.585 4.130 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.763 -2.245 4.331 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.486 -3.580 2.749 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.243 -5.674 1.246 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.604 -3.764 2.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.117 -7.171 0.151 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.683 -5.551 1.271 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.340 -7.234 0.076 1.00 0.00 H new ATOM 151 N PHE A 9 -2.343 -1.409 0.452 1.00 0.00 N ATOM 152 CA PHE A 9 -2.056 -1.662 -0.953 1.00 0.00 C ATOM 153 C PHE A 9 -1.244 -0.516 -1.537 1.00 0.00 C ATOM 154 O PHE A 9 -0.544 -0.680 -2.536 1.00 0.00 O ATOM 155 CB PHE A 9 -3.353 -1.836 -1.744 1.00 0.00 C ATOM 156 CG PHE A 9 -3.190 -2.657 -2.991 1.00 0.00 C ATOM 157 CD1 PHE A 9 -2.820 -3.990 -2.914 1.00 0.00 C ATOM 158 CD2 PHE A 9 -3.407 -2.096 -4.239 1.00 0.00 C ATOM 159 CE1 PHE A 9 -2.669 -4.749 -4.059 1.00 0.00 C ATOM 160 CE2 PHE A 9 -3.258 -2.849 -5.388 1.00 0.00 C ATOM 161 CZ PHE A 9 -2.889 -4.177 -5.298 1.00 0.00 C ATOM 0 H PHE A 9 -3.332 -1.276 0.664 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.477 -2.583 -1.025 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.099 -2.307 -1.104 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.739 -0.853 -2.014 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -2.648 -4.441 -1.948 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -3.696 -1.058 -4.315 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -2.380 -5.787 -3.986 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -3.430 -2.400 -6.355 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.773 -4.768 -6.195 1.00 0.00 H new ATOM 171 N ASN A 10 -1.342 0.645 -0.898 1.00 0.00 N ATOM 172 CA ASN A 10 -0.614 1.823 -1.343 1.00 0.00 C ATOM 173 C ASN A 10 0.769 1.862 -0.708 1.00 0.00 C ATOM 174 O ASN A 10 1.657 2.578 -1.168 1.00 0.00 O ATOM 175 CB ASN A 10 -1.402 3.094 -1.003 1.00 0.00 C ATOM 176 CG ASN A 10 -0.614 4.069 -0.147 1.00 0.00 C ATOM 177 OD1 ASN A 10 -0.151 5.102 -0.631 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.460 3.745 1.132 1.00 0.00 N ATOM 0 H ASN A 10 -1.919 0.793 -0.070 1.00 0.00 H new ATOM 0 HA ASN A 10 -0.493 1.772 -2.425 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -1.699 3.589 -1.928 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.318 2.818 -0.480 1.00 0.00 H new ATOM 0 HD21 ASN A 10 0.059 4.363 1.756 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -0.861 2.878 1.490 1.00 0.00 H new ATOM 185 N ILE A 11 0.941 1.079 0.350 1.00 0.00 N ATOM 186 CA ILE A 11 2.214 1.011 1.057 1.00 0.00 C ATOM 187 C ILE A 11 3.234 0.198 0.270 1.00 0.00 C ATOM 188 O ILE A 11 4.430 0.474 0.319 1.00 0.00 O ATOM 189 CB ILE A 11 2.052 0.394 2.462 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.888 1.060 3.204 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.346 0.533 3.253 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.714 0.576 4.629 1.00 0.00 C ATOM 0 H ILE A 11 0.212 0.480 0.738 1.00 0.00 H new ATOM 0 HA ILE A 11 2.571 2.036 1.162 1.00 0.00 H new ATOM 0 HB ILE A 11 1.828 -0.667 2.355 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.045 2.139 3.213 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.034 0.877 2.653 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.217 0.093 4.242 1.00 0.00 H new ATOM 0 HG22 ILE A 11 4.150 0.017 2.729 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.598 1.588 3.355 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.129 1.093 5.088 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.525 -0.497 4.628 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.621 0.784 5.197 1.00 0.00 H new ATOM 204 N THR A 12 2.753 -0.803 -0.458 1.00 0.00 N ATOM 205 CA THR A 12 3.624 -1.657 -1.258 1.00 0.00 C ATOM 206 C THR A 12 4.298 -0.870 -2.380 1.00 0.00 C ATOM 207 O THR A 12 5.099 -1.418 -3.138 1.00 0.00 O ATOM 208 CB THR A 12 2.842 -2.832 -1.873 1.00 0.00 C ATOM 209 OG1 THR A 12 1.492 -2.434 -2.141 1.00 0.00 O ATOM 210 CG2 THR A 12 2.845 -4.032 -0.938 1.00 0.00 C ATOM 0 H THR A 12 1.763 -1.044 -0.511 1.00 0.00 H new ATOM 0 HA THR A 12 4.388 -2.045 -0.584 1.00 0.00 H new ATOM 0 HB THR A 12 3.330 -3.116 -2.806 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.001 -3.186 -2.534 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.287 -4.850 -1.394 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.872 -4.350 -0.758 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.379 -3.757 0.008 1.00 0.00 H new ATOM 218 N ASN A 13 3.969 0.414 -2.482 1.00 0.00 N ATOM 219 CA ASN A 13 4.543 1.272 -3.514 1.00 0.00 C ATOM 220 C ASN A 13 5.809 1.965 -3.014 1.00 0.00 C ATOM 221 O ASN A 13 6.819 2.006 -3.717 1.00 0.00 O ATOM 222 CB ASN A 13 3.521 2.319 -3.964 1.00 0.00 C ATOM 223 CG ASN A 13 2.959 2.024 -5.341 1.00 0.00 C ATOM 224 OD1 ASN A 13 3.114 2.817 -6.270 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.301 0.879 -5.478 1.00 0.00 N ATOM 0 H ASN A 13 3.308 0.884 -1.863 1.00 0.00 H new ATOM 0 HA ASN A 13 4.809 0.642 -4.363 1.00 0.00 H new ATOM 0 HB2 ASN A 13 2.705 2.360 -3.243 1.00 0.00 H new ATOM 0 HB3 ASN A 13 3.991 3.303 -3.969 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.900 0.626 -6.381 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.197 0.252 -4.680 1.00 0.00 H new ATOM 232 N TRP A 14 5.750 2.508 -1.800 1.00 0.00 N ATOM 233 CA TRP A 14 6.900 3.196 -1.219 1.00 0.00 C ATOM 234 C TRP A 14 7.705 2.256 -0.330 1.00 0.00 C ATOM 235 O TRP A 14 8.935 2.265 -0.361 1.00 0.00 O ATOM 236 CB TRP A 14 6.469 4.434 -0.422 1.00 0.00 C ATOM 237 CG TRP A 14 5.170 4.278 0.313 1.00 0.00 C ATOM 238 CD1 TRP A 14 3.922 4.220 -0.233 1.00 0.00 C ATOM 239 CD2 TRP A 14 4.991 4.181 1.731 1.00 0.00 C ATOM 240 NE1 TRP A 14 2.980 4.080 0.753 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.610 4.057 1.970 1.00 0.00 C ATOM 242 CE3 TRP A 14 5.864 4.182 2.822 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.082 3.937 3.253 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.340 4.064 4.096 1.00 0.00 C ATOM 245 CH2 TRP A 14 3.960 3.943 4.302 1.00 0.00 C ATOM 0 H TRP A 14 4.923 2.485 -1.203 1.00 0.00 H new ATOM 0 HA TRP A 14 7.532 3.525 -2.044 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.251 4.679 0.296 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.387 5.280 -1.105 1.00 0.00 H new ATOM 0 HD1 TRP A 14 3.707 4.276 -1.290 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.974 4.005 0.605 1.00 0.00 H new ATOM 0 HE3 TRP A 14 6.930 4.273 2.673 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.018 3.843 3.414 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.006 4.065 4.946 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.581 3.853 5.309 1.00 0.00 H new ATOM 256 N LEU A 15 7.007 1.439 0.453 1.00 0.00 N ATOM 257 CA LEU A 15 7.670 0.489 1.337 1.00 0.00 C ATOM 258 C LEU A 15 8.583 -0.426 0.527 1.00 0.00 C ATOM 259 O LEU A 15 9.680 -0.771 0.965 1.00 0.00 O ATOM 260 CB LEU A 15 6.635 -0.325 2.129 1.00 0.00 C ATOM 261 CG LEU A 15 6.346 -1.731 1.600 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.346 -2.730 2.159 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.925 -2.150 1.945 1.00 0.00 C ATOM 0 H LEU A 15 5.988 1.416 0.493 1.00 0.00 H new ATOM 0 HA LEU A 15 8.280 1.039 2.053 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.979 -0.409 3.160 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.700 0.234 2.149 1.00 0.00 H new ATOM 0 HG LEU A 15 6.447 -1.715 0.515 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.123 -3.724 1.771 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.354 -2.441 1.861 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.279 -2.742 3.247 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.738 -3.153 1.561 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.797 -2.147 3.027 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.220 -1.451 1.494 1.00 0.00 H new ATOM 275 N TRP A 16 8.126 -0.800 -0.666 1.00 0.00 N ATOM 276 CA TRP A 16 8.906 -1.656 -1.549 1.00 0.00 C ATOM 277 C TRP A 16 10.195 -0.949 -1.944 1.00 0.00 C ATOM 278 O TRP A 16 11.233 -1.579 -2.147 1.00 0.00 O ATOM 279 CB TRP A 16 8.096 -2.006 -2.799 1.00 0.00 C ATOM 280 CG TRP A 16 7.940 -3.480 -3.019 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.361 -4.193 -4.104 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.314 -4.421 -2.138 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.040 -5.520 -3.951 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.397 -5.686 -2.752 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.695 -4.318 -0.889 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.883 -6.836 -2.159 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.185 -5.461 -0.302 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.282 -6.705 -0.937 1.00 0.00 C ATOM 0 H TRP A 16 7.219 -0.522 -1.041 1.00 0.00 H new ATOM 0 HA TRP A 16 9.150 -2.578 -1.022 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.108 -1.552 -2.721 1.00 0.00 H new ATOM 0 HB3 TRP A 16 8.580 -1.566 -3.671 1.00 0.00 H new ATOM 0 HD1 TRP A 16 8.872 -3.775 -4.959 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.247 -6.261 -4.621 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.617 -3.363 -0.391 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.956 -7.797 -2.646 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.704 -5.393 0.662 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.874 -7.579 -0.452 1.00 0.00 H new ATOM 299 N TYR A 17 10.112 0.374 -2.037 1.00 0.00 N ATOM 300 CA TYR A 17 11.258 1.197 -2.392 1.00 0.00 C ATOM 301 C TYR A 17 12.217 1.304 -1.208 1.00 0.00 C ATOM 302 O TYR A 17 13.429 1.433 -1.383 1.00 0.00 O ATOM 303 CB TYR A 17 10.779 2.589 -2.834 1.00 0.00 C ATOM 304 CG TYR A 17 11.670 3.730 -2.389 1.00 0.00 C ATOM 305 CD1 TYR A 17 12.823 4.053 -3.094 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.354 4.484 -1.266 1.00 0.00 C ATOM 307 CE1 TYR A 17 13.637 5.095 -2.691 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.163 5.527 -0.857 1.00 0.00 C ATOM 309 CZ TYR A 17 13.302 5.829 -1.573 1.00 0.00 C ATOM 310 OH TYR A 17 14.110 6.868 -1.170 1.00 0.00 O ATOM 0 H TYR A 17 9.255 0.901 -1.870 1.00 0.00 H new ATOM 0 HA TYR A 17 11.792 0.732 -3.221 1.00 0.00 H new ATOM 0 HB2 TYR A 17 10.705 2.605 -3.921 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.775 2.755 -2.443 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.087 3.481 -3.971 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.462 4.251 -0.704 1.00 0.00 H new ATOM 0 HE1 TYR A 17 14.531 5.333 -3.249 1.00 0.00 H new ATOM 0 HE2 TYR A 17 11.904 6.103 0.019 1.00 0.00 H new ATOM 0 HH TYR A 17 13.733 7.283 -0.367 1.00 0.00 H new ATOM 320 N ILE A 18 11.658 1.244 -0.002 1.00 0.00 N ATOM 321 CA ILE A 18 12.451 1.329 1.219 1.00 0.00 C ATOM 322 C ILE A 18 13.255 0.052 1.442 1.00 0.00 C ATOM 323 O ILE A 18 14.485 0.081 1.487 1.00 0.00 O ATOM 324 CB ILE A 18 11.558 1.584 2.450 1.00 0.00 C ATOM 325 CG1 ILE A 18 10.647 2.789 2.205 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.415 1.804 3.689 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.490 2.883 3.177 1.00 0.00 C ATOM 0 H ILE A 18 10.656 1.137 0.155 1.00 0.00 H new ATOM 0 HA ILE A 18 13.136 2.168 1.096 1.00 0.00 H new ATOM 0 HB ILE A 18 10.932 0.707 2.615 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.240 3.701 2.270 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.254 2.736 1.190 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.771 1.983 4.550 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.026 0.920 3.870 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.063 2.667 3.535 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.888 3.761 2.942 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.873 1.988 3.096 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.875 2.968 4.193 1.00 0.00 H new