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= -0.326 X(o=-0.33,f=-0.031) USER MOD Single : A 12 THR OG1 : rot 47:sc= 0.243 USER MOD Single : A 13 ASN : amide:sc= -1.36 K(o=-1.4,f=-0.21) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 127 N TRP A 8 -3.104 -0.910 -1.983 1.00 0.00 N ATOM 128 CA TRP A 8 -1.929 -0.083 -2.222 1.00 0.00 C ATOM 129 C TRP A 8 -1.410 0.511 -0.914 1.00 0.00 C ATOM 130 O TRP A 8 -0.222 0.804 -0.784 1.00 0.00 O ATOM 131 CB TRP A 8 -2.258 1.025 -3.231 1.00 0.00 C ATOM 132 CG TRP A 8 -2.493 2.366 -2.605 1.00 0.00 C ATOM 133 CD1 TRP A 8 -3.686 2.882 -2.197 1.00 0.00 C ATOM 134 CD2 TRP A 8 -1.504 3.358 -2.314 1.00 0.00 C ATOM 135 NE1 TRP A 8 -3.502 4.139 -1.672 1.00 0.00 N ATOM 136 CE2 TRP A 8 -2.169 4.453 -1.733 1.00 0.00 C ATOM 137 CE3 TRP A 8 -0.122 3.424 -2.489 1.00 0.00 C ATOM 138 CZ2 TRP A 8 -1.495 5.602 -1.326 1.00 0.00 C ATOM 139 CZ3 TRP A 8 0.547 4.562 -2.086 1.00 0.00 C ATOM 140 CH2 TRP A 8 -0.139 5.639 -1.510 1.00 0.00 C ATOM 0 HA TRP A 8 -1.142 -0.710 -2.641 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.439 1.107 -3.946 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.145 0.738 -3.795 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.638 2.377 -2.275 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -4.237 4.740 -1.298 1.00 0.00 H new ATOM 0 HE3 TRP A 8 0.416 2.599 -2.932 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -2.023 6.433 -0.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 1.617 4.623 -2.217 1.00 0.00 H new ATOM 0 HH2 TRP A 8 0.413 6.516 -1.205 1.00 0.00 H new ATOM 151 N PHE A 9 -2.309 0.687 0.050 1.00 0.00 N ATOM 152 CA PHE A 9 -1.940 1.246 1.346 1.00 0.00 C ATOM 153 C PHE A 9 -0.980 0.317 2.078 1.00 0.00 C ATOM 154 O PHE A 9 -0.197 0.756 2.921 1.00 0.00 O ATOM 155 CB PHE A 9 -3.187 1.490 2.197 1.00 0.00 C ATOM 156 CG PHE A 9 -3.213 2.842 2.852 1.00 0.00 C ATOM 157 CD1 PHE A 9 -3.706 3.946 2.175 1.00 0.00 C ATOM 158 CD2 PHE A 9 -2.743 3.007 4.144 1.00 0.00 C ATOM 159 CE1 PHE A 9 -3.731 5.191 2.776 1.00 0.00 C ATOM 160 CE2 PHE A 9 -2.765 4.249 4.751 1.00 0.00 C ATOM 161 CZ PHE A 9 -3.259 5.342 4.066 1.00 0.00 C ATOM 0 H PHE A 9 -3.297 0.451 -0.042 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.439 2.199 1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -4.072 1.382 1.569 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.247 0.721 2.967 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.075 3.833 1.166 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.355 2.156 4.684 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -4.119 6.044 2.238 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.396 4.364 5.760 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.276 6.313 4.538 1.00 0.00 H new ATOM 171 N ASN A 10 -1.039 -0.967 1.743 1.00 0.00 N ATOM 172 CA ASN A 10 -0.166 -1.956 2.361 1.00 0.00 C ATOM 173 C ASN A 10 1.135 -2.071 1.576 1.00 0.00 C ATOM 174 O ASN A 10 2.086 -2.718 2.015 1.00 0.00 O ATOM 175 CB ASN A 10 -0.868 -3.318 2.438 1.00 0.00 C ATOM 176 CG ASN A 10 -0.364 -4.301 1.397 1.00 0.00 C ATOM 177 OD1 ASN A 10 0.212 -5.336 1.732 1.00 0.00 O ATOM 178 ND2 ASN A 10 -0.578 -3.980 0.126 1.00 0.00 N ATOM 0 H ASN A 10 -1.682 -1.346 1.048 1.00 0.00 H new ATOM 0 HA ASN A 10 0.066 -1.632 3.375 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -0.721 -3.741 3.432 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -1.941 -3.176 2.307 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -0.261 -4.602 -0.617 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.060 -3.112 -0.107 1.00 0.00 H new ATOM 185 N ILE A 11 1.165 -1.430 0.411 1.00 0.00 N ATOM 186 CA ILE A 11 2.344 -1.448 -0.445 1.00 0.00 C ATOM 187 C ILE A 11 3.387 -0.453 0.048 1.00 0.00 C ATOM 188 O ILE A 11 4.585 -0.655 -0.137 1.00 0.00 O ATOM 189 CB ILE A 11 1.985 -1.125 -1.909 1.00 0.00 C ATOM 190 CG1 ILE A 11 0.885 -2.069 -2.403 1.00 0.00 C ATOM 191 CG2 ILE A 11 3.223 -1.224 -2.792 1.00 0.00 C ATOM 192 CD1 ILE A 11 0.564 -1.919 -3.877 1.00 0.00 C ATOM 0 H ILE A 11 0.383 -0.891 0.039 1.00 0.00 H new ATOM 0 HA ILE A 11 2.756 -2.456 -0.401 1.00 0.00 H new ATOM 0 HB ILE A 11 1.610 -0.103 -1.964 1.00 0.00 H new ATOM 0 HG12 ILE A 11 1.189 -3.098 -2.210 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -0.021 -1.890 -1.824 1.00 0.00 H new ATOM 0 HG21 ILE A 11 2.954 -0.993 -3.823 1.00 0.00 H new ATOM 0 HG22 ILE A 11 3.975 -0.515 -2.446 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.627 -2.235 -2.740 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -0.224 -2.621 -4.151 1.00 0.00 H new ATOM 0 HD12 ILE A 11 0.228 -0.901 -4.074 1.00 0.00 H new ATOM 0 HD13 ILE A 11 1.457 -2.127 -4.467 1.00 0.00 H new ATOM 204 N THR A 12 2.924 0.620 0.682 1.00 0.00 N ATOM 205 CA THR A 12 3.822 1.643 1.207 1.00 0.00 C ATOM 206 C THR A 12 4.689 1.085 2.330 1.00 0.00 C ATOM 207 O THR A 12 5.549 1.781 2.869 1.00 0.00 O ATOM 208 CB THR A 12 3.041 2.860 1.737 1.00 0.00 C ATOM 209 OG1 THR A 12 1.716 2.469 2.112 1.00 0.00 O ATOM 210 CG2 THR A 12 2.972 3.957 0.685 1.00 0.00 C ATOM 0 H THR A 12 1.934 0.804 0.844 1.00 0.00 H new ATOM 0 HA THR A 12 4.457 1.961 0.380 1.00 0.00 H new ATOM 0 HB THR A 12 3.565 3.247 2.611 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.757 1.654 2.655 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.416 4.807 1.081 1.00 0.00 H new ATOM 0 HG22 THR A 12 3.981 4.274 0.423 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.469 3.577 -0.204 1.00 0.00 H new ATOM 218 N ASN A 13 4.453 -0.176 2.680 1.00 0.00 N ATOM 219 CA ASN A 13 5.209 -0.832 3.740 1.00 0.00 C ATOM 220 C ASN A 13 6.480 -1.475 3.191 1.00 0.00 C ATOM 221 O ASN A 13 7.563 -1.302 3.751 1.00 0.00 O ATOM 222 CB ASN A 13 4.343 -1.888 4.430 1.00 0.00 C ATOM 223 CG ASN A 13 3.243 -1.273 5.272 1.00 0.00 C ATOM 224 OD1 ASN A 13 3.500 -0.706 6.334 1.00 0.00 O ATOM 225 ND2 ASN A 13 2.006 -1.384 4.801 1.00 0.00 N ATOM 0 H ASN A 13 3.743 -0.764 2.244 1.00 0.00 H new ATOM 0 HA ASN A 13 5.498 -0.074 4.468 1.00 0.00 H new ATOM 0 HB2 ASN A 13 3.899 -2.539 3.677 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.973 -2.515 5.061 1.00 0.00 H new ATOM 0 HD21 ASN A 13 1.224 -0.991 5.324 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.838 -1.862 3.916 1.00 0.00 H new ATOM 232 N TRP A 14 6.346 -2.216 2.092 1.00 0.00 N ATOM 233 CA TRP A 14 7.493 -2.880 1.479 1.00 0.00 C ATOM 234 C TRP A 14 8.097 -2.024 0.372 1.00 0.00 C ATOM 235 O TRP A 14 9.319 -1.915 0.264 1.00 0.00 O ATOM 236 CB TRP A 14 7.114 -4.259 0.928 1.00 0.00 C ATOM 237 CG TRP A 14 5.757 -4.323 0.294 1.00 0.00 C ATOM 238 CD1 TRP A 14 4.553 -4.309 0.934 1.00 0.00 C ATOM 239 CD2 TRP A 14 5.466 -4.429 -1.105 1.00 0.00 C ATOM 240 NE1 TRP A 14 3.531 -4.396 0.023 1.00 0.00 N ATOM 241 CE2 TRP A 14 4.065 -4.472 -1.237 1.00 0.00 C ATOM 242 CE3 TRP A 14 6.252 -4.490 -2.259 1.00 0.00 C ATOM 243 CZ2 TRP A 14 3.436 -4.573 -2.476 1.00 0.00 C ATOM 244 CZ3 TRP A 14 5.627 -4.591 -3.487 1.00 0.00 C ATOM 245 CH2 TRP A 14 4.231 -4.632 -3.588 1.00 0.00 C ATOM 0 H TRP A 14 5.460 -2.371 1.611 1.00 0.00 H new ATOM 0 HA TRP A 14 8.240 -3.017 2.261 1.00 0.00 H new ATOM 0 HB2 TRP A 14 7.860 -4.560 0.192 1.00 0.00 H new ATOM 0 HB3 TRP A 14 7.157 -4.985 1.740 1.00 0.00 H new ATOM 0 HD1 TRP A 14 4.423 -4.239 2.004 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.536 -4.403 0.247 1.00 0.00 H new ATOM 0 HE3 TRP A 14 7.329 -4.459 -2.192 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.359 -4.604 -2.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.226 -4.639 -4.385 1.00 0.00 H new ATOM 0 HH2 TRP A 14 3.773 -4.712 -4.563 1.00 0.00 H new ATOM 256 N LEU A 15 7.243 -1.410 -0.444 1.00 0.00 N ATOM 257 CA LEU A 15 7.716 -0.558 -1.529 1.00 0.00 C ATOM 258 C LEU A 15 8.639 0.519 -0.972 1.00 0.00 C ATOM 259 O LEU A 15 9.625 0.897 -1.603 1.00 0.00 O ATOM 260 CB LEU A 15 6.533 0.068 -2.285 1.00 0.00 C ATOM 261 CG LEU A 15 6.189 1.512 -1.912 1.00 0.00 C ATOM 262 CD1 LEU A 15 7.050 2.491 -2.696 1.00 0.00 C ATOM 263 CD2 LEU A 15 4.713 1.790 -2.155 1.00 0.00 C ATOM 0 H LEU A 15 6.228 -1.486 -0.375 1.00 0.00 H new ATOM 0 HA LEU A 15 8.277 -1.167 -2.238 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.749 0.031 -3.353 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.651 -0.550 -2.116 1.00 0.00 H new ATOM 0 HG LEU A 15 6.396 1.647 -0.850 1.00 0.00 H new ATOM 0 HD11 LEU A 15 6.789 3.511 -2.415 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.101 2.311 -2.472 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.878 2.353 -3.763 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.488 2.821 -1.884 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.482 1.633 -3.209 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.111 1.115 -1.547 1.00 0.00 H new ATOM 275 N TRP A 16 8.316 0.993 0.228 1.00 0.00 N ATOM 276 CA TRP A 16 9.120 2.009 0.891 1.00 0.00 C ATOM 277 C TRP A 16 10.499 1.445 1.202 1.00 0.00 C ATOM 278 O TRP A 16 11.509 2.142 1.104 1.00 0.00 O ATOM 279 CB TRP A 16 8.435 2.465 2.180 1.00 0.00 C ATOM 280 CG TRP A 16 8.234 3.947 2.261 1.00 0.00 C ATOM 281 CD1 TRP A 16 8.759 4.791 3.195 1.00 0.00 C ATOM 282 CD2 TRP A 16 7.449 4.759 1.380 1.00 0.00 C ATOM 283 NE1 TRP A 16 8.353 6.080 2.948 1.00 0.00 N ATOM 284 CE2 TRP A 16 7.548 6.086 1.839 1.00 0.00 C ATOM 285 CE3 TRP A 16 6.674 4.494 0.248 1.00 0.00 C ATOM 286 CZ2 TRP A 16 6.901 7.144 1.206 1.00 0.00 C ATOM 287 CZ3 TRP A 16 6.032 5.545 -0.380 1.00 0.00 C ATOM 288 CH2 TRP A 16 6.149 6.855 0.100 1.00 0.00 C ATOM 0 H TRP A 16 7.501 0.688 0.760 1.00 0.00 H new ATOM 0 HA TRP A 16 9.225 2.869 0.230 1.00 0.00 H new ATOM 0 HB2 TRP A 16 7.467 1.971 2.261 1.00 0.00 H new ATOM 0 HB3 TRP A 16 9.031 2.141 3.033 1.00 0.00 H new ATOM 0 HD1 TRP A 16 9.400 4.490 4.010 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.609 6.899 3.500 1.00 0.00 H new ATOM 0 HE3 TRP A 16 6.578 3.487 -0.129 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 6.989 8.155 1.574 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 5.430 5.352 -1.256 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.635 7.654 -0.413 1.00 0.00 H new ATOM 299 N TYR A 17 10.523 0.165 1.561 1.00 0.00 N ATOM 300 CA TYR A 17 11.766 -0.526 1.872 1.00 0.00 C ATOM 301 C TYR A 17 12.608 -0.677 0.608 1.00 0.00 C ATOM 302 O TYR A 17 13.838 -0.682 0.662 1.00 0.00 O ATOM 303 CB TYR A 17 11.457 -1.900 2.490 1.00 0.00 C ATOM 304 CG TYR A 17 12.339 -3.025 1.988 1.00 0.00 C ATOM 305 CD1 TYR A 17 13.620 -3.209 2.493 1.00 0.00 C ATOM 306 CD2 TYR A 17 11.889 -3.901 1.008 1.00 0.00 C ATOM 307 CE1 TYR A 17 14.427 -4.234 2.036 1.00 0.00 C ATOM 308 CE2 TYR A 17 12.689 -4.928 0.546 1.00 0.00 C ATOM 309 CZ TYR A 17 13.957 -5.091 1.063 1.00 0.00 C ATOM 310 OH TYR A 17 14.757 -6.113 0.606 1.00 0.00 O ATOM 0 H TYR A 17 9.689 -0.416 1.644 1.00 0.00 H new ATOM 0 HA TYR A 17 12.334 0.059 2.595 1.00 0.00 H new ATOM 0 HB2 TYR A 17 11.560 -1.829 3.573 1.00 0.00 H new ATOM 0 HB3 TYR A 17 10.416 -2.151 2.285 1.00 0.00 H new ATOM 0 HD1 TYR A 17 13.992 -2.540 3.255 1.00 0.00 H new ATOM 0 HD2 TYR A 17 10.897 -3.777 0.600 1.00 0.00 H new ATOM 0 HE1 TYR A 17 15.421 -4.363 2.439 1.00 0.00 H new ATOM 0 HE2 TYR A 17 12.323 -5.600 -0.216 1.00 0.00 H new ATOM 0 HH TYR A 17 14.276 -6.625 -0.077 1.00 0.00 H new ATOM 320 N ILE A 18 11.927 -0.793 -0.528 1.00 0.00 N ATOM 321 CA ILE A 18 12.595 -0.940 -1.815 1.00 0.00 C ATOM 322 C ILE A 18 13.156 0.395 -2.294 1.00 0.00 C ATOM 323 O ILE A 18 14.203 0.444 -2.939 1.00 0.00 O ATOM 324 CB ILE A 18 11.631 -1.495 -2.882 1.00 0.00 C ATOM 325 CG1 ILE A 18 11.024 -2.817 -2.412 1.00 0.00 C ATOM 326 CG2 ILE A 18 12.354 -1.681 -4.208 1.00 0.00 C ATOM 327 CD1 ILE A 18 9.674 -3.114 -3.027 1.00 0.00 C ATOM 0 H ILE A 18 10.908 -0.788 -0.582 1.00 0.00 H new ATOM 0 HA ILE A 18 13.414 -1.645 -1.674 1.00 0.00 H new ATOM 0 HB ILE A 18 10.825 -0.776 -3.029 1.00 0.00 H new ATOM 0 HG12 ILE A 18 11.710 -3.629 -2.653 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.923 -2.796 -1.327 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.658 -2.074 -4.950 1.00 0.00 H new ATOM 0 HG22 ILE A 18 12.743 -0.721 -4.548 1.00 0.00 H new ATOM 0 HG23 ILE A 18 13.179 -2.382 -4.078 1.00 0.00 H new ATOM 0 HD11 ILE A 18 9.303 -4.067 -2.649 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.973 -2.322 -2.765 1.00 0.00 H new ATOM 0 HD13 ILE A 18 9.772 -3.168 -4.111 1.00 0.00 H new