USER MOD reduce.3.24.130724 H: found=0, std=0, add=126, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 127 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 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0262 USER MOD ----------------------------------------------------------------- ATOM 133 N GLY A 10 2.448 7.666 1.337 1.00 0.00 N ATOM 134 CA GLY A 10 2.273 6.360 2.034 1.00 0.00 C ATOM 135 C GLY A 10 3.364 5.387 1.582 1.00 0.00 C ATOM 136 O GLY A 10 3.079 4.277 1.181 1.00 0.00 O ATOM 0 HA2 GLY A 10 2.323 6.503 3.113 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.289 5.947 1.813 1.00 0.00 H new ATOM 140 N PRO A 11 4.584 5.842 1.666 1.00 0.00 N ATOM 141 CA PRO A 11 5.740 5.005 1.262 1.00 0.00 C ATOM 142 C PRO A 11 5.988 3.895 2.289 1.00 0.00 C ATOM 143 O PRO A 11 5.963 2.725 1.968 1.00 0.00 O ATOM 144 CB PRO A 11 6.905 5.991 1.234 1.00 0.00 C ATOM 145 CG PRO A 11 6.504 7.091 2.165 1.00 0.00 C ATOM 146 CD PRO A 11 4.999 7.166 2.140 1.00 0.00 C ATOM 0 HA PRO A 11 5.589 4.503 0.306 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.831 5.517 1.559 1.00 0.00 H new ATOM 0 HB3 PRO A 11 7.077 6.370 0.227 1.00 0.00 H new ATOM 0 HG2 PRO A 11 6.863 6.891 3.175 1.00 0.00 H new ATOM 0 HG3 PRO A 11 6.942 8.039 1.853 1.00 0.00 H new ATOM 0 HD2 PRO A 11 4.594 7.381 3.129 1.00 0.00 H new ATOM 0 HD3 PRO A 11 4.650 7.955 1.474 1.00 0.00 H new ATOM 154 N SER A 12 6.229 4.254 3.521 1.00 0.00 N ATOM 155 CA SER A 12 6.478 3.216 4.563 1.00 0.00 C ATOM 156 C SER A 12 5.309 2.228 4.615 1.00 0.00 C ATOM 157 O SER A 12 5.464 1.056 4.339 1.00 0.00 O ATOM 158 CB SER A 12 6.583 3.990 5.876 1.00 0.00 C ATOM 159 OG SER A 12 6.379 3.098 6.964 1.00 0.00 O ATOM 0 H SER A 12 6.264 5.219 3.851 1.00 0.00 H new ATOM 0 HA SER A 12 7.377 2.634 4.360 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.562 4.462 5.956 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.841 4.788 5.901 1.00 0.00 H new ATOM 0 HG SER A 12 6.447 3.591 7.808 1.00 0.00 H new ATOM 165 N VAL A 13 4.142 2.694 4.966 1.00 0.00 N ATOM 166 CA VAL A 13 2.964 1.783 5.036 1.00 0.00 C ATOM 167 C VAL A 13 2.947 0.845 3.826 1.00 0.00 C ATOM 168 O VAL A 13 2.841 -0.357 3.962 1.00 0.00 O ATOM 169 CB VAL A 13 1.749 2.711 5.014 1.00 0.00 C ATOM 170 CG1 VAL A 13 0.470 1.879 5.112 1.00 0.00 C ATOM 171 CG2 VAL A 13 1.823 3.674 6.200 1.00 0.00 C ATOM 0 H VAL A 13 3.953 3.667 5.208 1.00 0.00 H new ATOM 0 HA VAL A 13 2.980 1.152 5.924 1.00 0.00 H new ATOM 0 HB VAL A 13 1.742 3.279 4.084 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.396 2.540 5.096 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.417 1.192 4.267 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.476 1.311 6.042 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.957 4.336 6.186 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.830 3.106 7.130 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.735 4.267 6.131 1.00 0.00 H new ATOM 181 N TRP A 14 3.049 1.386 2.642 1.00 0.00 N ATOM 182 CA TRP A 14 3.036 0.527 1.423 1.00 0.00 C ATOM 183 C TRP A 14 4.011 -0.644 1.588 1.00 0.00 C ATOM 184 O TRP A 14 3.682 -1.780 1.311 1.00 0.00 O ATOM 185 CB TRP A 14 3.488 1.450 0.291 1.00 0.00 C ATOM 186 CG TRP A 14 3.863 0.634 -0.904 1.00 0.00 C ATOM 187 CD1 TRP A 14 5.108 0.551 -1.426 1.00 0.00 C ATOM 188 CD2 TRP A 14 3.015 -0.210 -1.734 1.00 0.00 C ATOM 189 NE1 TRP A 14 5.079 -0.291 -2.524 1.00 0.00 N ATOM 190 CE2 TRP A 14 3.810 -0.785 -2.755 1.00 0.00 C ATOM 191 CE3 TRP A 14 1.645 -0.532 -1.703 1.00 0.00 C ATOM 192 CZ2 TRP A 14 3.267 -1.646 -3.709 1.00 0.00 C ATOM 193 CZ3 TRP A 14 1.095 -1.399 -2.662 1.00 0.00 C ATOM 194 CH2 TRP A 14 1.906 -1.954 -3.662 1.00 0.00 C ATOM 0 H TRP A 14 3.141 2.387 2.466 1.00 0.00 H new ATOM 0 HA TRP A 14 2.055 0.093 1.230 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.688 2.144 0.033 1.00 0.00 H new ATOM 0 HB3 TRP A 14 4.338 2.050 0.615 1.00 0.00 H new ATOM 0 HD1 TRP A 14 5.983 1.059 -1.048 1.00 0.00 H new ATOM 0 HE1 TRP A 14 5.895 -0.519 -3.093 1.00 0.00 H new ATOM 0 HE3 TRP A 14 1.012 -0.110 -0.937 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 3.895 -2.071 -4.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.043 -1.639 -2.629 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.478 -2.620 -4.396 1.00 0.00 H new ATOM 205 N ALA A 15 5.208 -0.375 2.033 1.00 0.00 N ATOM 206 CA ALA A 15 6.201 -1.473 2.210 1.00 0.00 C ATOM 207 C ALA A 15 5.683 -2.505 3.216 1.00 0.00 C ATOM 208 O ALA A 15 5.929 -3.687 3.088 1.00 0.00 O ATOM 209 CB ALA A 15 7.456 -0.785 2.748 1.00 0.00 C ATOM 0 H ALA A 15 5.541 0.556 2.281 1.00 0.00 H new ATOM 0 HA ALA A 15 6.393 -2.008 1.280 1.00 0.00 H new ATOM 0 HB1 ALA A 15 8.238 -1.527 2.906 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.801 -0.042 2.029 1.00 0.00 H new ATOM 0 HB3 ALA A 15 7.225 -0.294 3.694 1.00 0.00 H new ATOM 215 N TYR A 16 4.968 -2.067 4.216 1.00 0.00 N ATOM 216 CA TYR A 16 4.437 -3.024 5.229 1.00 0.00 C ATOM 217 C TYR A 16 3.386 -3.941 4.598 1.00 0.00 C ATOM 218 O TYR A 16 3.422 -5.145 4.756 1.00 0.00 O ATOM 219 CB TYR A 16 3.803 -2.147 6.310 1.00 0.00 C ATOM 220 CG TYR A 16 3.544 -2.981 7.542 1.00 0.00 C ATOM 221 CD1 TYR A 16 4.594 -3.686 8.143 1.00 0.00 C ATOM 222 CD2 TYR A 16 2.255 -3.051 8.082 1.00 0.00 C ATOM 223 CE1 TYR A 16 4.354 -4.461 9.284 1.00 0.00 C ATOM 224 CE2 TYR A 16 2.015 -3.826 9.223 1.00 0.00 C ATOM 225 CZ TYR A 16 3.065 -4.530 9.824 1.00 0.00 C ATOM 226 OH TYR A 16 2.829 -5.295 10.949 1.00 0.00 O ATOM 0 H TYR A 16 4.728 -1.088 4.376 1.00 0.00 H new ATOM 0 HA TYR A 16 5.217 -3.669 5.632 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.464 -1.315 6.553 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.870 -1.718 5.945 1.00 0.00 H new ATOM 0 HD1 TYR A 16 5.589 -3.632 7.726 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.445 -2.507 7.619 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.164 -5.005 9.747 1.00 0.00 H new ATOM 0 HE2 TYR A 16 1.020 -3.881 9.639 1.00 0.00 H new ATOM 0 HH TYR A 16 1.882 -5.233 11.194 1.00 0.00 H new ATOM 236 N LEU A 17 2.447 -3.382 3.883 1.00 0.00 N ATOM 237 CA LEU A 17 1.394 -4.223 3.245 1.00 0.00 C ATOM 238 C LEU A 17 2.024 -5.139 2.187 1.00 0.00 C ATOM 239 O LEU A 17 1.492 -6.179 1.854 1.00 0.00 O ATOM 240 CB LEU A 17 0.406 -3.206 2.635 1.00 0.00 C ATOM 241 CG LEU A 17 0.238 -3.427 1.124 1.00 0.00 C ATOM 242 CD1 LEU A 17 -0.598 -4.684 0.879 1.00 0.00 C ATOM 243 CD2 LEU A 17 -0.469 -2.217 0.511 1.00 0.00 C ATOM 0 H LEU A 17 2.364 -2.380 3.713 1.00 0.00 H new ATOM 0 HA LEU A 17 0.887 -4.889 3.943 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.562 -3.296 3.128 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.764 -2.193 2.819 1.00 0.00 H new ATOM 0 HG LEU A 17 1.218 -3.550 0.663 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -0.716 -4.839 -0.193 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.095 -5.546 1.317 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -1.579 -4.564 1.338 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -0.590 -2.371 -0.561 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.449 -2.096 0.973 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.127 -1.321 0.684 1.00 0.00 H new ATOM 255 N VAL A 18 3.153 -4.756 1.660 1.00 0.00 N ATOM 256 CA VAL A 18 3.818 -5.598 0.625 1.00 0.00 C ATOM 257 C VAL A 18 4.440 -6.839 1.271 1.00 0.00 C ATOM 258 O VAL A 18 4.059 -7.957 0.984 1.00 0.00 O ATOM 259 CB VAL A 18 4.901 -4.704 0.023 1.00 0.00 C ATOM 260 CG1 VAL A 18 5.886 -5.561 -0.774 1.00 0.00 C ATOM 261 CG2 VAL A 18 4.254 -3.676 -0.907 1.00 0.00 C ATOM 0 H VAL A 18 3.645 -3.896 1.901 1.00 0.00 H new ATOM 0 HA VAL A 18 3.118 -5.953 -0.131 1.00 0.00 H new ATOM 0 HB VAL A 18 5.432 -4.189 0.823 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.659 -4.923 -1.203 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.347 -6.295 -0.113 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.355 -6.077 -1.574 1.00 0.00 H new ATOM 0 HG21 VAL A 18 5.026 -3.038 -1.337 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.723 -4.192 -1.707 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.551 -3.065 -0.341 1.00 0.00 H new ATOM 271 N ALA A 19 5.394 -6.651 2.142 1.00 0.00 N ATOM 272 CA ALA A 19 6.037 -7.822 2.804 1.00 0.00 C ATOM 273 C ALA A 19 4.973 -8.716 3.448 1.00 0.00 C ATOM 274 O ALA A 19 5.146 -9.911 3.574 1.00 0.00 O ATOM 275 CB ALA A 19 6.951 -7.221 3.874 1.00 0.00 C ATOM 0 H ALA A 19 5.755 -5.740 2.423 1.00 0.00 H new ATOM 0 HA ALA A 19 6.589 -8.443 2.098 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.462 -8.022 4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.688 -6.573 3.400 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.355 -6.640 4.577 1.00 0.00 H new ATOM 281 N LEU A 20 3.872 -8.144 3.855 1.00 0.00 N ATOM 282 CA LEU A 20 2.798 -8.961 4.489 1.00 0.00 C ATOM 283 C LEU A 20 2.170 -9.902 3.457 1.00 0.00 C ATOM 284 O LEU A 20 2.028 -11.086 3.689 1.00 0.00 O ATOM 285 CB LEU A 20 1.769 -7.944 4.986 1.00 0.00 C ATOM 286 CG LEU A 20 2.045 -7.619 6.455 1.00 0.00 C ATOM 287 CD1 LEU A 20 1.392 -6.282 6.813 1.00 0.00 C ATOM 288 CD2 LEU A 20 1.463 -8.722 7.340 1.00 0.00 C ATOM 0 H LEU A 20 3.670 -7.147 3.776 1.00 0.00 H new ATOM 0 HA LEU A 20 3.177 -9.586 5.298 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.819 -7.036 4.385 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.762 -8.345 4.874 1.00 0.00 H new ATOM 0 HG LEU A 20 3.121 -7.554 6.616 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.588 -6.050 7.860 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.806 -5.495 6.183 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.316 -6.348 6.652 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.660 -8.490 8.387 1.00 0.00 H new ATOM 0 HD22 LEU A 20 0.387 -8.788 7.179 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.927 -9.675 7.086 1.00 0.00 H new ATOM 300 N VAL A 21 1.794 -9.386 2.319 1.00 0.00 N ATOM 301 CA VAL A 21 1.174 -10.256 1.276 1.00 0.00 C ATOM 302 C VAL A 21 2.102 -11.426 0.944 1.00 0.00 C ATOM 303 O VAL A 21 1.688 -12.568 0.905 1.00 0.00 O ATOM 304 CB VAL A 21 0.996 -9.351 0.058 1.00 0.00 C ATOM 305 CG1 VAL A 21 0.705 -10.207 -1.176 1.00 0.00 C ATOM 306 CG2 VAL A 21 -0.174 -8.395 0.300 1.00 0.00 C ATOM 0 H VAL A 21 1.888 -8.403 2.065 1.00 0.00 H new ATOM 0 HA VAL A 21 0.228 -10.685 1.606 1.00 0.00 H new ATOM 0 HB VAL A 21 1.909 -8.777 -0.104 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.578 -9.561 -2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.537 -10.890 -1.350 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.207 -10.781 -1.014 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.302 -7.749 -0.569 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.086 -8.970 0.462 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.031 -7.784 1.179 1.00 0.00 H new ATOM 316 N GLY A 22 3.357 -11.152 0.703 1.00 0.00 N ATOM 317 CA GLY A 22 4.308 -12.250 0.372 1.00 0.00 C ATOM 318 C GLY A 22 4.417 -13.210 1.557 1.00 0.00 C ATOM 319 O GLY A 22 4.605 -14.398 1.391 1.00 0.00 O ATOM 0 H GLY A 22 3.763 -10.216 0.721 1.00 0.00 H new ATOM 0 HA2 GLY A 22 3.966 -12.786 -0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 22 5.288 -11.836 0.135 1.00 0.00 H new ATOM 323 N ALA A 23 4.301 -12.705 2.755 1.00 0.00 N ATOM 324 CA ALA A 23 4.400 -13.590 3.951 1.00 0.00 C ATOM 325 C ALA A 23 3.278 -14.632 3.938 1.00 0.00 C ATOM 326 O ALA A 23 3.429 -15.727 4.440 1.00 0.00 O ATOM 327 CB ALA A 23 4.248 -12.653 5.149 1.00 0.00 C ATOM 0 H ALA A 23 4.142 -11.718 2.957 1.00 0.00 H new ATOM 0 HA ALA A 23 5.340 -14.141 3.979 1.00 0.00 H new ATOM 0 HB1 ALA A 23 4.310 -13.230 6.072 1.00 0.00 H new ATOM 0 HB2 ALA A 23 5.044 -11.909 5.132 1.00 0.00 H new ATOM 0 HB3 ALA A 23 3.282 -12.152 5.098 1.00 0.00 H new ATOM 333 N ALA A 24 2.150 -14.298 3.370 1.00 0.00 N ATOM 334 CA ALA A 24 1.021 -15.271 3.328 1.00 0.00 C ATOM 335 C ALA A 24 1.137 -16.165 2.090 1.00 0.00 C ATOM 336 O ALA A 24 0.796 -17.331 2.119 1.00 0.00 O ATOM 337 CB ALA A 24 -0.240 -14.411 3.253 1.00 0.00 C ATOM 0 H ALA A 24 1.962 -13.395 2.934 1.00 0.00 H new ATOM 0 HA ALA A 24 1.013 -15.931 4.195 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.118 -15.055 3.219 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.295 -13.769 4.132 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -0.207 -13.794 2.355 1.00 0.00 H new ATOM 343 N ALA A 25 1.615 -15.627 1.001 1.00 0.00 N ATOM 344 CA ALA A 25 1.750 -16.446 -0.236 1.00 0.00 C ATOM 345 C ALA A 25 2.700 -17.622 0.008 1.00 0.00 C ATOM 346 O ALA A 25 2.775 -18.546 -0.776 1.00 0.00 O ATOM 347 CB ALA A 25 2.335 -15.495 -1.282 1.00 0.00 C ATOM 0 H ALA A 25 1.917 -14.657 0.915 1.00 0.00 H new ATOM 0 HA ALA A 25 0.797 -16.867 -0.556 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.465 -16.026 -2.225 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.657 -14.655 -1.429 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.301 -15.126 -0.938 1.00 0.00 H new ATOM 353 N VAL A 26 3.426 -17.592 1.093 1.00 0.00 N ATOM 354 CA VAL A 26 4.369 -18.708 1.387 1.00 0.00 C ATOM 355 C VAL A 26 3.695 -19.749 2.283 1.00 0.00 C ATOM 356 O VAL A 26 4.077 -20.902 2.310 1.00 0.00 O ATOM 357 CB VAL A 26 5.543 -18.053 2.112 1.00 0.00 C ATOM 358 CG1 VAL A 26 6.581 -19.119 2.472 1.00 0.00 C ATOM 359 CG2 VAL A 26 6.185 -17.006 1.198 1.00 0.00 C ATOM 0 H VAL A 26 3.407 -16.845 1.787 1.00 0.00 H new ATOM 0 HA VAL A 26 4.688 -19.228 0.484 1.00 0.00 H new ATOM 0 HB VAL A 26 5.185 -17.573 3.023 1.00 0.00 H new ATOM 0 HG11 VAL A 26 7.419 -18.651 2.989 1.00 0.00 H new ATOM 0 HG12 VAL A 26 6.125 -19.866 3.121 1.00 0.00 H new ATOM 0 HG13 VAL A 26 6.940 -19.600 1.562 1.00 0.00 H new ATOM 0 HG21 VAL A 26 7.023 -16.538 1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 26 6.543 -17.488 0.288 1.00 0.00 H new ATOM 0 HG23 VAL A 26 5.447 -16.246 0.940 1.00 0.00 H new ATOM 369 N THR A 27 2.693 -19.351 3.016 1.00 0.00 N ATOM 370 CA THR A 27 1.991 -20.319 3.908 1.00 0.00 C ATOM 371 C THR A 27 1.146 -21.283 3.071 1.00 0.00 C ATOM 372 O THR A 27 1.087 -22.465 3.340 1.00 0.00 O ATOM 373 CB THR A 27 1.097 -19.461 4.803 1.00 0.00 C ATOM 374 OG1 THR A 27 1.777 -18.257 5.133 1.00 0.00 O ATOM 375 CG2 THR A 27 0.765 -20.228 6.084 1.00 0.00 C ATOM 0 H THR A 27 2.329 -18.398 3.037 1.00 0.00 H new ATOM 0 HA THR A 27 2.685 -20.924 4.491 1.00 0.00 H new ATOM 0 HB THR A 27 0.173 -19.225 4.275 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.205 -17.705 5.705 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.128 -19.614 6.721 1.00 0.00 H new ATOM 0 HG22 THR A 27 0.244 -21.151 5.831 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.687 -20.466 6.615 1.00 0.00 H new