USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 104 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 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 90:sc= 1.12 USER MOD ----------------------------------------------------------------- ATOM 124 N TRP A 9 -8.771 3.116 -2.160 1.00 0.00 N ATOM 125 CA TRP A 9 -8.316 3.039 -3.538 1.00 0.00 C ATOM 126 C TRP A 9 -7.065 3.909 -3.673 1.00 0.00 C ATOM 127 O TRP A 9 -6.024 3.439 -4.130 1.00 0.00 O ATOM 128 CB TRP A 9 -9.431 3.441 -4.506 1.00 0.00 C ATOM 129 CG TRP A 9 -9.162 4.747 -5.257 1.00 0.00 C ATOM 130 CD1 TRP A 9 -9.815 5.912 -5.145 1.00 0.00 C ATOM 131 CD2 TRP A 9 -8.136 4.975 -6.245 1.00 0.00 C ATOM 132 NE1 TRP A 9 -9.287 6.870 -5.986 1.00 0.00 N ATOM 133 CE2 TRP A 9 -8.233 6.282 -6.675 1.00 0.00 C ATOM 134 CE3 TRP A 9 -7.157 4.105 -6.758 1.00 0.00 C ATOM 135 CZ2 TRP A 9 -7.382 6.837 -7.639 1.00 0.00 C ATOM 136 CZ3 TRP A 9 -6.316 4.675 -7.720 1.00 0.00 C ATOM 137 CH2 TRP A 9 -6.400 5.989 -8.165 1.00 0.00 C ATOM 0 HA TRP A 9 -8.056 2.014 -3.802 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -9.575 2.640 -5.231 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.363 3.539 -3.950 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -10.649 6.080 -4.480 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -9.611 7.832 -6.084 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -7.062 3.079 -6.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -7.478 7.864 -7.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -5.547 4.049 -8.147 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -5.711 6.354 -8.913 1.00 0.00 H new ATOM 148 N ILE A 10 -7.208 5.162 -3.266 1.00 0.00 N ATOM 149 CA ILE A 10 -6.102 6.101 -3.335 1.00 0.00 C ATOM 150 C ILE A 10 -4.861 5.469 -2.702 1.00 0.00 C ATOM 151 O ILE A 10 -3.754 5.616 -3.217 1.00 0.00 O ATOM 152 CB ILE A 10 -6.497 7.441 -2.710 1.00 0.00 C ATOM 153 CG1 ILE A 10 -7.300 8.291 -3.697 1.00 0.00 C ATOM 154 CG2 ILE A 10 -5.267 8.184 -2.182 1.00 0.00 C ATOM 155 CD1 ILE A 10 -6.373 9.047 -4.650 1.00 0.00 C ATOM 0 H ILE A 10 -8.073 5.548 -2.888 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.853 6.321 -4.373 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.144 7.242 -1.856 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -7.973 7.652 -4.269 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -7.922 9.000 -3.150 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.576 9.133 -1.743 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.773 7.577 -1.423 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.575 8.372 -3.003 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.969 9.643 -5.341 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.718 9.703 -4.076 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.770 8.334 -5.213 1.00 0.00 H new ATOM 167 N LEU A 11 -5.087 4.780 -1.594 1.00 0.00 N ATOM 168 CA LEU A 11 -4.001 4.125 -0.884 1.00 0.00 C ATOM 169 C LEU A 11 -3.345 3.094 -1.806 1.00 0.00 C ATOM 170 O LEU A 11 -2.129 3.106 -1.990 1.00 0.00 O ATOM 171 CB LEU A 11 -4.500 3.539 0.438 1.00 0.00 C ATOM 172 CG LEU A 11 -4.091 4.295 1.704 1.00 0.00 C ATOM 173 CD1 LEU A 11 -2.568 4.351 1.840 1.00 0.00 C ATOM 174 CD2 LEU A 11 -4.722 5.688 1.738 1.00 0.00 C ATOM 0 H LEU A 11 -6.007 4.661 -1.170 1.00 0.00 H new ATOM 0 HA LEU A 11 -3.231 4.848 -0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.588 3.491 0.403 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -4.138 2.514 0.518 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.471 3.749 2.567 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.303 4.894 2.748 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.170 3.338 1.894 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -2.144 4.862 0.975 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.415 6.204 2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.393 6.258 0.869 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.808 5.596 1.721 1.00 0.00 H new ATOM 186 N VAL A 12 -4.179 2.226 -2.359 1.00 0.00 N ATOM 187 CA VAL A 12 -3.696 1.191 -3.255 1.00 0.00 C ATOM 188 C VAL A 12 -2.991 1.842 -4.447 1.00 0.00 C ATOM 189 O VAL A 12 -2.194 1.200 -5.129 1.00 0.00 O ATOM 190 CB VAL A 12 -4.851 0.277 -3.671 1.00 0.00 C ATOM 191 CG1 VAL A 12 -4.405 -0.715 -4.747 1.00 0.00 C ATOM 192 CG2 VAL A 12 -5.434 -0.454 -2.460 1.00 0.00 C ATOM 0 H VAL A 12 -5.187 2.219 -2.203 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.965 0.560 -2.749 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.636 0.902 -4.096 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.244 -1.352 -5.025 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.058 -0.169 -5.624 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.594 -1.332 -4.360 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.253 -1.097 -2.783 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.658 -1.061 -1.993 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.807 0.275 -1.740 1.00 0.00 H new ATOM 202 N LEU A 13 -3.310 3.110 -4.662 1.00 0.00 N ATOM 203 CA LEU A 13 -2.718 3.855 -5.759 1.00 0.00 C ATOM 204 C LEU A 13 -1.283 4.241 -5.393 1.00 0.00 C ATOM 205 O LEU A 13 -0.350 3.961 -6.144 1.00 0.00 O ATOM 206 CB LEU A 13 -3.599 5.050 -6.134 1.00 0.00 C ATOM 207 CG LEU A 13 -2.902 6.411 -6.171 1.00 0.00 C ATOM 208 CD1 LEU A 13 -1.799 6.433 -7.232 1.00 0.00 C ATOM 209 CD2 LEU A 13 -3.915 7.539 -6.374 1.00 0.00 C ATOM 0 H LEU A 13 -3.971 3.640 -4.094 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.664 3.235 -6.654 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.036 4.861 -7.115 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.424 5.105 -5.423 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.424 6.577 -5.206 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.319 7.412 -7.238 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.058 5.667 -7.003 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.233 6.236 -8.212 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.394 8.496 -6.397 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.441 7.390 -7.317 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.632 7.536 -5.553 1.00 0.00 H new ATOM 221 N PHE A 14 -1.152 4.877 -4.238 1.00 0.00 N ATOM 222 CA PHE A 14 0.152 5.303 -3.763 1.00 0.00 C ATOM 223 C PHE A 14 1.101 4.111 -3.621 1.00 0.00 C ATOM 224 O PHE A 14 2.271 4.196 -3.991 1.00 0.00 O ATOM 225 CB PHE A 14 -0.058 5.938 -2.387 1.00 0.00 C ATOM 226 CG PHE A 14 -0.960 7.174 -2.403 1.00 0.00 C ATOM 227 CD1 PHE A 14 -0.940 8.016 -3.471 1.00 0.00 C ATOM 228 CD2 PHE A 14 -1.781 7.430 -1.350 1.00 0.00 C ATOM 229 CE1 PHE A 14 -1.778 9.163 -3.487 1.00 0.00 C ATOM 230 CE2 PHE A 14 -2.619 8.577 -1.365 1.00 0.00 C ATOM 231 CZ PHE A 14 -2.600 9.419 -2.433 1.00 0.00 C ATOM 0 H PHE A 14 -1.928 5.107 -3.618 1.00 0.00 H new ATOM 0 HA PHE A 14 0.594 6.003 -4.471 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -0.490 5.194 -1.717 1.00 0.00 H new ATOM 0 HB3 PHE A 14 0.912 6.214 -1.974 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -0.287 7.813 -4.307 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -1.796 6.761 -0.502 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.763 9.831 -4.335 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -3.271 8.780 -0.528 1.00 0.00 H new ATOM 0 HZ PHE A 14 -3.237 10.291 -2.445 1.00 0.00 H new ATOM 241 N VAL A 15 0.562 3.027 -3.084 1.00 0.00 N ATOM 242 CA VAL A 15 1.344 1.818 -2.889 1.00 0.00 C ATOM 243 C VAL A 15 1.637 1.180 -4.248 1.00 0.00 C ATOM 244 O VAL A 15 2.542 0.355 -4.369 1.00 0.00 O ATOM 245 CB VAL A 15 0.618 0.874 -1.929 1.00 0.00 C ATOM 246 CG1 VAL A 15 0.221 1.599 -0.642 1.00 0.00 C ATOM 247 CG2 VAL A 15 -0.601 0.241 -2.600 1.00 0.00 C ATOM 0 H VAL A 15 -0.409 2.960 -2.777 1.00 0.00 H new ATOM 0 HA VAL A 15 2.303 2.054 -2.428 1.00 0.00 H new ATOM 0 HB VAL A 15 1.307 0.073 -1.663 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -0.293 0.905 0.023 1.00 0.00 H new ATOM 0 HG12 VAL A 15 1.115 1.979 -0.148 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -0.442 2.430 -0.882 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -1.099 -0.426 -1.896 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -1.293 1.024 -2.910 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.281 -0.327 -3.473 1.00 0.00 H new ATOM 257 N ALA A 16 0.855 1.587 -5.237 1.00 0.00 N ATOM 258 CA ALA A 16 1.019 1.065 -6.584 1.00 0.00 C ATOM 259 C ALA A 16 2.094 1.875 -7.312 1.00 0.00 C ATOM 260 O ALA A 16 2.917 1.312 -8.033 1.00 0.00 O ATOM 261 CB ALA A 16 -0.327 1.096 -7.310 1.00 0.00 C ATOM 0 H ALA A 16 0.106 2.272 -5.133 1.00 0.00 H new ATOM 0 HA ALA A 16 1.351 0.027 -6.557 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.205 0.705 -8.320 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.047 0.483 -6.768 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.690 2.123 -7.360 1.00 0.00 H new ATOM 267 N MET A 17 2.053 3.181 -7.098 1.00 0.00 N ATOM 268 CA MET A 17 3.013 4.073 -7.725 1.00 0.00 C ATOM 269 C MET A 17 4.435 3.771 -7.248 1.00 0.00 C ATOM 270 O MET A 17 5.386 3.855 -8.024 1.00 0.00 O ATOM 271 CB MET A 17 2.659 5.523 -7.388 1.00 0.00 C ATOM 272 CG MET A 17 2.828 6.427 -8.612 1.00 0.00 C ATOM 273 SD MET A 17 1.306 6.483 -9.543 1.00 0.00 S ATOM 274 CE MET A 17 0.898 8.212 -9.365 1.00 0.00 C ATOM 0 H MET A 17 1.369 3.644 -6.499 1.00 0.00 H new ATOM 0 HA MET A 17 2.971 3.921 -8.803 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.631 5.577 -7.031 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.296 5.878 -6.578 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.108 7.432 -8.296 1.00 0.00 H new ATOM 0 HG3 MET A 17 3.636 6.054 -9.242 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.033 8.422 -9.891 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.780 8.451 -8.308 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.698 8.820 -9.787 1.00 0.00 H new ATOM 284 N TRP A 18 4.537 3.424 -5.973 1.00 0.00 N ATOM 285 CA TRP A 18 5.826 3.109 -5.384 1.00 0.00 C ATOM 286 C TRP A 18 6.276 1.752 -5.928 1.00 0.00 C ATOM 287 O TRP A 18 7.391 1.619 -6.430 1.00 0.00 O ATOM 288 CB TRP A 18 5.754 3.145 -3.855 1.00 0.00 C ATOM 289 CG TRP A 18 5.127 4.421 -3.292 1.00 0.00 C ATOM 290 CD1 TRP A 18 5.255 5.675 -3.749 1.00 0.00 C ATOM 291 CD2 TRP A 18 4.263 4.520 -2.140 1.00 0.00 C ATOM 292 NE1 TRP A 18 4.539 6.570 -2.979 1.00 0.00 N ATOM 293 CE2 TRP A 18 3.917 5.845 -1.970 1.00 0.00 C ATOM 294 CE3 TRP A 18 3.789 3.521 -1.271 1.00 0.00 C ATOM 295 CZ2 TRP A 18 3.083 6.293 -0.938 1.00 0.00 C ATOM 296 CZ3 TRP A 18 2.957 3.985 -0.244 1.00 0.00 C ATOM 297 CH2 TRP A 18 2.600 5.316 -0.060 1.00 0.00 C ATOM 0 H TRP A 18 3.747 3.354 -5.332 1.00 0.00 H new ATOM 0 HA TRP A 18 6.568 3.858 -5.659 1.00 0.00 H new ATOM 0 HB2 TRP A 18 5.179 2.286 -3.508 1.00 0.00 H new ATOM 0 HB3 TRP A 18 6.761 3.038 -3.451 1.00 0.00 H new ATOM 0 HD1 TRP A 18 5.844 5.950 -4.611 1.00 0.00 H new ATOM 0 HE1 TRP A 18 4.478 7.578 -3.124 1.00 0.00 H new ATOM 0 HE3 TRP A 18 4.046 2.478 -1.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 2.826 7.336 -0.826 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.566 3.259 0.453 1.00 0.00 H new ATOM 0 HH2 TRP A 18 1.952 5.595 0.758 1.00 0.00 H new ATOM 308 N SER A 19 5.386 0.778 -5.812 1.00 0.00 N ATOM 309 CA SER A 19 5.677 -0.563 -6.287 1.00 0.00 C ATOM 310 C SER A 19 6.066 -0.523 -7.766 1.00 0.00 C ATOM 311 O SER A 19 6.723 -1.435 -8.265 1.00 0.00 O ATOM 312 CB SER A 19 4.481 -1.494 -6.078 1.00 0.00 C ATOM 313 OG SER A 19 4.249 -1.765 -4.699 1.00 0.00 O ATOM 0 H SER A 19 4.462 0.891 -5.395 1.00 0.00 H new ATOM 0 HA SER A 19 6.514 -0.955 -5.709 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.590 -1.042 -6.513 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.654 -2.431 -6.607 1.00 0.00 H new ATOM 0 HG SER A 19 3.631 -1.098 -4.334 1.00 0.00 H new ATOM 319 N ASP A 20 5.644 0.546 -8.427 1.00 0.00 N ATOM 320 CA ASP A 20 5.939 0.719 -9.838 1.00 0.00 C ATOM 321 C ASP A 20 7.388 1.184 -9.998 1.00 0.00 C ATOM 322 O ASP A 20 8.111 0.690 -10.861 1.00 0.00 O ATOM 323 CB ASP A 20 5.030 1.777 -10.467 1.00 0.00 C ATOM 324 CG ASP A 20 3.873 1.222 -11.300 1.00 0.00 C ATOM 325 OD1 ASP A 20 2.953 0.582 -10.768 1.00 0.00 O ATOM 326 OD2 ASP A 20 3.941 1.475 -12.563 1.00 0.00 O ATOM 0 H ASP A 20 5.100 1.301 -8.010 1.00 0.00 H new ATOM 0 HA ASP A 20 5.776 -0.237 -10.336 1.00 0.00 H new ATOM 0 HB2 ASP A 20 4.620 2.401 -9.673 1.00 0.00 H new ATOM 0 HB3 ASP A 20 5.636 2.425 -11.100 1.00 0.00 H new