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= -0.036 X(o=-0.036,f=-0.068) USER MOD Single : A 12 THR OG1 : rot 53:sc= 0.321 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 -3.153 0.487 2.083 1.00 0.00 N ATOM 128 CA TRP A 8 -1.954 -0.310 2.302 1.00 0.00 C ATOM 129 C TRP A 8 -1.371 -0.776 0.971 1.00 0.00 C ATOM 130 O TRP A 8 -0.164 -0.984 0.849 1.00 0.00 O ATOM 131 CB TRP A 8 -2.280 -1.509 3.197 1.00 0.00 C ATOM 132 CG TRP A 8 -2.491 -2.780 2.437 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.659 -3.232 1.902 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.497 -3.751 2.116 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.452 -4.437 1.272 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.129 -4.775 1.390 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.131 -3.850 2.376 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.436 -5.888 0.920 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.556 -4.949 1.911 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.095 -5.958 1.189 1.00 0.00 C ATOM 0 HA TRP A 8 -1.208 0.307 2.802 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.468 -1.652 3.910 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.177 -1.287 3.775 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.608 -2.720 1.963 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.166 -4.988 0.795 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.380 -3.078 2.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -1.937 -6.667 0.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.615 -5.035 2.106 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.472 -6.808 0.838 1.00 0.00 H new ATOM 151 N PHE A 9 -2.240 -0.937 -0.023 1.00 0.00 N ATOM 152 CA PHE A 9 -1.815 -1.376 -1.345 1.00 0.00 C ATOM 153 C PHE A 9 -0.823 -0.388 -1.945 1.00 0.00 C ATOM 154 O PHE A 9 0.019 -0.757 -2.764 1.00 0.00 O ATOM 155 CB PHE A 9 -3.025 -1.530 -2.268 1.00 0.00 C ATOM 156 CG PHE A 9 -2.920 -2.698 -3.206 1.00 0.00 C ATOM 157 CD1 PHE A 9 -2.119 -2.628 -4.335 1.00 0.00 C ATOM 158 CD2 PHE A 9 -3.621 -3.867 -2.958 1.00 0.00 C ATOM 159 CE1 PHE A 9 -2.020 -3.702 -5.199 1.00 0.00 C ATOM 160 CE2 PHE A 9 -3.527 -4.944 -3.818 1.00 0.00 C ATOM 161 CZ PHE A 9 -2.725 -4.862 -4.940 1.00 0.00 C ATOM 0 H PHE A 9 -3.242 -0.770 0.064 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.323 -2.343 -1.243 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.923 -1.642 -1.661 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.146 -0.617 -2.850 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -1.566 -1.724 -4.542 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -4.248 -3.937 -2.082 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -1.393 -3.635 -6.075 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -4.080 -5.849 -3.614 1.00 0.00 H new ATOM 0 HZ PHE A 9 -2.649 -5.703 -5.613 1.00 0.00 H new ATOM 171 N ASN A 10 -0.925 0.868 -1.524 1.00 0.00 N ATOM 172 CA ASN A 10 -0.032 1.910 -2.011 1.00 0.00 C ATOM 173 C ASN A 10 1.231 1.967 -1.163 1.00 0.00 C ATOM 174 O ASN A 10 2.241 2.540 -1.569 1.00 0.00 O ATOM 175 CB ASN A 10 -0.741 3.268 -2.005 1.00 0.00 C ATOM 176 CG ASN A 10 -0.359 4.125 -0.813 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.328 5.137 -0.955 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.803 3.722 0.372 1.00 0.00 N ATOM 0 H ASN A 10 -1.617 1.188 -0.847 1.00 0.00 H new ATOM 0 HA ASN A 10 0.250 1.671 -3.036 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.500 3.803 -2.924 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.819 3.110 -2.002 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.577 4.258 1.210 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.370 2.877 0.444 1.00 0.00 H new ATOM 185 N ILE A 11 1.161 1.361 0.015 1.00 0.00 N ATOM 186 CA ILE A 11 2.294 1.330 0.932 1.00 0.00 C ATOM 187 C ILE A 11 3.366 0.368 0.438 1.00 0.00 C ATOM 188 O ILE A 11 4.558 0.609 0.618 1.00 0.00 O ATOM 189 CB ILE A 11 1.858 0.922 2.354 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.737 1.842 2.843 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.046 0.965 3.307 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.296 1.571 4.267 1.00 0.00 C ATOM 0 H ILE A 11 0.329 0.883 0.359 1.00 0.00 H new ATOM 0 HA ILE A 11 2.704 2.339 0.968 1.00 0.00 H new ATOM 0 HB ILE A 11 1.481 -0.100 2.328 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.071 2.877 2.767 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.122 1.735 2.181 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.722 0.674 4.306 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.816 0.275 2.960 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.452 1.976 3.337 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.501 2.263 4.539 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -0.070 0.547 4.346 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.141 1.707 4.942 1.00 0.00 H new ATOM 204 N THR A 12 2.935 -0.720 -0.194 1.00 0.00 N ATOM 205 CA THR A 12 3.861 -1.715 -0.722 1.00 0.00 C ATOM 206 C THR A 12 4.639 -1.163 -1.912 1.00 0.00 C ATOM 207 O THR A 12 5.402 -1.883 -2.555 1.00 0.00 O ATOM 208 CB THR A 12 3.123 -2.992 -1.159 1.00 0.00 C ATOM 209 OG1 THR A 12 1.740 -2.704 -1.390 1.00 0.00 O ATOM 210 CG2 THR A 12 3.249 -4.081 -0.105 1.00 0.00 C ATOM 0 H THR A 12 1.950 -0.934 -0.353 1.00 0.00 H new ATOM 0 HA THR A 12 4.554 -1.960 0.083 1.00 0.00 H new ATOM 0 HB THR A 12 3.580 -3.349 -2.082 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.662 -1.946 -2.006 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.719 -4.973 -0.438 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.302 -4.320 0.047 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.817 -3.731 0.833 1.00 0.00 H new ATOM 218 N ASN A 13 4.438 0.119 -2.200 1.00 0.00 N ATOM 219 CA ASN A 13 5.120 0.771 -3.310 1.00 0.00 C ATOM 220 C ASN A 13 6.362 1.508 -2.822 1.00 0.00 C ATOM 221 O ASN A 13 7.453 1.325 -3.364 1.00 0.00 O ATOM 222 CB ASN A 13 4.176 1.745 -4.016 1.00 0.00 C ATOM 223 CG ASN A 13 3.989 1.406 -5.481 1.00 0.00 C ATOM 224 OD1 ASN A 13 4.683 1.939 -6.347 1.00 0.00 O ATOM 225 ND2 ASN A 13 3.047 0.514 -5.767 1.00 0.00 N ATOM 0 H ASN A 13 3.807 0.727 -1.678 1.00 0.00 H new ATOM 0 HA ASN A 13 5.429 0.003 -4.018 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.207 1.735 -3.517 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.570 2.758 -3.927 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.876 0.246 -6.736 1.00 0.00 H new ATOM 0 HD22 ASN A 13 2.495 0.097 -5.017 1.00 0.00 H new ATOM 232 N TRP A 14 6.197 2.336 -1.791 1.00 0.00 N ATOM 233 CA TRP A 14 7.320 3.086 -1.239 1.00 0.00 C ATOM 234 C TRP A 14 8.043 2.270 -0.174 1.00 0.00 C ATOM 235 O TRP A 14 9.272 2.256 -0.124 1.00 0.00 O ATOM 236 CB TRP A 14 6.869 4.431 -0.658 1.00 0.00 C ATOM 237 CG TRP A 14 5.547 4.395 0.050 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.309 4.443 -0.522 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.332 4.326 1.465 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.339 4.403 0.448 1.00 0.00 N ATOM 241 CE2 TRP A 14 3.941 4.332 1.677 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.180 4.257 2.573 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.383 4.274 2.952 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.625 4.198 3.837 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.238 4.207 4.017 1.00 0.00 C ATOM 0 H TRP A 14 5.305 2.502 -1.326 1.00 0.00 H new ATOM 0 HA TRP A 14 8.010 3.288 -2.058 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.630 4.784 0.038 1.00 0.00 H new ATOM 0 HB3 TRP A 14 6.814 5.160 -1.466 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.120 4.504 -1.584 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.333 4.423 0.281 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.252 4.250 2.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.312 4.282 3.094 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.272 4.144 4.700 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.834 4.160 5.018 1.00 0.00 H new ATOM 256 N LEU A 15 7.277 1.581 0.668 1.00 0.00 N ATOM 257 CA LEU A 15 7.864 0.756 1.717 1.00 0.00 C ATOM 258 C LEU A 15 8.773 -0.301 1.098 1.00 0.00 C ATOM 259 O LEU A 15 9.858 -0.579 1.608 1.00 0.00 O ATOM 260 CB LEU A 15 6.764 0.107 2.572 1.00 0.00 C ATOM 261 CG LEU A 15 6.460 -1.360 2.264 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.399 -2.275 3.033 1.00 0.00 C ATOM 263 CD2 LEU A 15 5.013 -1.690 2.596 1.00 0.00 C ATOM 0 H LEU A 15 6.257 1.578 0.644 1.00 0.00 H new ATOM 0 HA LEU A 15 8.465 1.388 2.371 1.00 0.00 H new ATOM 0 HB2 LEU A 15 7.051 0.187 3.621 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.847 0.682 2.448 1.00 0.00 H new ATOM 0 HG LEU A 15 6.615 -1.522 1.197 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.166 -3.314 2.800 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.429 -2.061 2.748 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.276 -2.107 4.103 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.818 -2.738 2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.832 -1.508 3.655 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.351 -1.061 2.001 1.00 0.00 H new ATOM 275 N TRP A 16 8.324 -0.877 -0.014 1.00 0.00 N ATOM 276 CA TRP A 16 9.097 -1.892 -0.716 1.00 0.00 C ATOM 277 C TRP A 16 10.369 -1.279 -1.286 1.00 0.00 C ATOM 278 O TRP A 16 11.390 -1.951 -1.429 1.00 0.00 O ATOM 279 CB TRP A 16 8.264 -2.512 -1.838 1.00 0.00 C ATOM 280 CG TRP A 16 8.175 -4.004 -1.760 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.699 -4.901 -2.644 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.522 -4.774 -0.744 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.415 -6.183 -2.238 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.693 -6.131 -1.075 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.811 -4.446 0.413 1.00 0.00 C ATOM 286 CZ2 TRP A 16 7.179 -7.159 -0.289 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.301 -5.467 1.193 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.487 -6.809 0.839 1.00 0.00 C ATOM 0 H TRP A 16 7.427 -0.656 -0.447 1.00 0.00 H new ATOM 0 HA TRP A 16 9.368 -2.676 -0.009 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.258 -2.094 -1.807 1.00 0.00 H new ATOM 0 HB3 TRP A 16 8.696 -2.231 -2.798 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.255 -4.642 -3.533 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.696 -7.035 -2.724 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.663 -3.414 0.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.321 -8.195 -0.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.750 -5.226 2.090 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.076 -7.584 1.469 1.00 0.00 H new ATOM 299 N TYR A 17 10.295 0.011 -1.599 1.00 0.00 N ATOM 300 CA TYR A 17 11.433 0.739 -2.141 1.00 0.00 C ATOM 301 C TYR A 17 12.419 1.069 -1.023 1.00 0.00 C ATOM 302 O TYR A 17 13.605 1.297 -1.267 1.00 0.00 O ATOM 303 CB TYR A 17 10.947 2.015 -2.849 1.00 0.00 C ATOM 304 CG TYR A 17 11.758 3.258 -2.545 1.00 0.00 C ATOM 305 CD1 TYR A 17 12.892 3.569 -3.285 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.387 4.121 -1.520 1.00 0.00 C ATOM 307 CE1 TYR A 17 13.633 4.704 -3.013 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.122 5.257 -1.242 1.00 0.00 C ATOM 309 CZ TYR A 17 13.244 5.544 -1.990 1.00 0.00 C ATOM 310 OH TYR A 17 13.978 6.674 -1.716 1.00 0.00 O ATOM 0 H TYR A 17 9.453 0.575 -1.485 1.00 0.00 H new ATOM 0 HA TYR A 17 11.947 0.118 -2.874 1.00 0.00 H new ATOM 0 HB2 TYR A 17 10.960 1.844 -3.925 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.910 2.197 -2.568 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.200 2.913 -4.086 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.509 3.899 -0.931 1.00 0.00 H new ATOM 0 HE1 TYR A 17 14.512 4.932 -3.598 1.00 0.00 H new ATOM 0 HE2 TYR A 17 11.819 5.917 -0.443 1.00 0.00 H new ATOM 0 HH TYR A 17 13.569 7.156 -0.967 1.00 0.00 H new ATOM 320 N ILE A 18 11.913 1.083 0.207 1.00 0.00 N ATOM 321 CA ILE A 18 12.733 1.376 1.376 1.00 0.00 C ATOM 322 C ILE A 18 13.583 0.169 1.765 1.00 0.00 C ATOM 323 O ILE A 18 14.778 0.299 2.032 1.00 0.00 O ATOM 324 CB ILE A 18 11.860 1.789 2.580 1.00 0.00 C ATOM 325 CG1 ILE A 18 11.122 3.094 2.277 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.709 1.934 3.835 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.820 3.247 3.036 1.00 0.00 C ATOM 0 H ILE A 18 10.933 0.894 0.419 1.00 0.00 H new ATOM 0 HA ILE A 18 13.388 2.206 1.109 1.00 0.00 H new ATOM 0 HB ILE A 18 11.123 1.006 2.757 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.774 3.934 2.518 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.917 3.146 1.208 1.00 0.00 H new ATOM 0 HG21 ILE A 18 12.074 2.226 4.672 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.192 0.983 4.060 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.470 2.698 3.673 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.353 4.195 2.770 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.150 2.428 2.777 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.019 3.228 4.107 1.00 0.00 H new