USER MOD reduce.3.24.130724 H: found=0, std=0, add=107, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 107 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 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.0039 X(o=-0.0039,f=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 181 N TRP A 11 -6.861 0.842 -0.414 1.00 0.00 N ATOM 182 CA TRP A 11 -5.924 1.561 0.501 1.00 0.00 C ATOM 183 C TRP A 11 -4.754 0.664 0.903 1.00 0.00 C ATOM 184 O TRP A 11 -3.630 1.124 0.895 1.00 0.00 O ATOM 185 CB TRP A 11 -6.718 1.979 1.746 1.00 0.00 C ATOM 186 CG TRP A 11 -6.272 3.339 2.173 1.00 0.00 C ATOM 187 CD1 TRP A 11 -6.382 4.443 1.405 1.00 0.00 C ATOM 188 CD2 TRP A 11 -5.655 3.769 3.423 1.00 0.00 C ATOM 189 NE1 TRP A 11 -5.878 5.528 2.095 1.00 0.00 N ATOM 190 CE2 TRP A 11 -5.418 5.165 3.344 1.00 0.00 C ATOM 191 CE3 TRP A 11 -5.284 3.100 4.602 1.00 0.00 C ATOM 192 CZ2 TRP A 11 -4.833 5.867 4.400 1.00 0.00 C ATOM 193 CZ3 TRP A 11 -4.696 3.802 5.663 1.00 0.00 C ATOM 194 CH2 TRP A 11 -4.470 5.181 5.565 1.00 0.00 C ATOM 0 HA TRP A 11 -5.509 2.433 -0.005 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -7.786 1.984 1.527 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -6.561 1.261 2.551 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -6.798 4.473 0.409 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -5.849 6.479 1.727 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -5.453 2.037 4.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -4.662 6.930 4.319 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -4.415 3.276 6.563 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.016 5.714 6.387 1.00 0.00 H new ATOM 205 N ALA A 12 -5.006 -0.581 1.243 1.00 0.00 N ATOM 206 CA ALA A 12 -3.896 -1.502 1.642 1.00 0.00 C ATOM 207 C ALA A 12 -2.905 -1.642 0.478 1.00 0.00 C ATOM 208 O ALA A 12 -1.710 -1.629 0.693 1.00 0.00 O ATOM 209 CB ALA A 12 -4.529 -2.853 1.984 1.00 0.00 C ATOM 0 H ALA A 12 -5.937 -0.998 1.260 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.349 -1.117 2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.750 -3.555 2.281 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.235 -2.727 2.804 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.053 -3.241 1.110 1.00 0.00 H new ATOM 215 N LYS A 13 -3.402 -1.758 -0.734 1.00 0.00 N ATOM 216 CA LYS A 13 -2.526 -1.884 -1.944 1.00 0.00 C ATOM 217 C LYS A 13 -1.699 -0.594 -2.062 1.00 0.00 C ATOM 218 O LYS A 13 -0.506 -0.641 -2.296 1.00 0.00 O ATOM 219 CB LYS A 13 -3.468 -2.038 -3.148 1.00 0.00 C ATOM 220 CG LYS A 13 -3.970 -3.482 -3.261 1.00 0.00 C ATOM 221 CD LYS A 13 -4.732 -3.677 -4.578 1.00 0.00 C ATOM 222 CE LYS A 13 -6.241 -3.779 -4.318 1.00 0.00 C ATOM 223 NZ LYS A 13 -6.832 -4.396 -5.544 1.00 0.00 N ATOM 0 H LYS A 13 -4.401 -1.771 -0.938 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.845 -2.734 -1.889 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.315 -1.360 -3.042 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.946 -1.756 -4.063 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.128 -4.172 -3.214 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.620 -3.715 -2.418 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.529 -2.843 -5.249 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.381 -4.580 -5.077 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.444 -4.389 -3.438 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.672 -2.795 -4.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.861 -4.490 -5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.634 -3.792 -6.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.414 -5.336 -5.696 1.00 0.00 H new ATOM 237 N HIS A 14 -2.341 0.541 -1.889 1.00 0.00 N ATOM 238 CA HIS A 14 -1.653 1.869 -1.966 1.00 0.00 C ATOM 239 C HIS A 14 -0.625 1.978 -0.825 1.00 0.00 C ATOM 240 O HIS A 14 0.516 2.332 -1.057 1.00 0.00 O ATOM 241 CB HIS A 14 -2.786 2.899 -1.835 1.00 0.00 C ATOM 242 CG HIS A 14 -2.244 4.298 -1.713 1.00 0.00 C ATOM 243 ND1 HIS A 14 -1.966 5.085 -2.818 1.00 0.00 N ATOM 244 CD2 HIS A 14 -1.924 5.062 -0.617 1.00 0.00 C ATOM 245 CE1 HIS A 14 -1.501 6.264 -2.370 1.00 0.00 C ATOM 246 NE2 HIS A 14 -1.455 6.305 -1.035 1.00 0.00 N ATOM 0 H HIS A 14 -3.340 0.600 -1.692 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.096 2.022 -2.890 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.440 2.835 -2.704 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -3.394 2.665 -0.961 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.021 4.747 0.411 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.201 7.079 -3.011 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.144 7.079 -0.449 1.00 0.00 H new ATOM 254 N MET A 15 -1.026 1.672 0.391 1.00 0.00 N ATOM 255 CA MET A 15 -0.096 1.742 1.566 1.00 0.00 C ATOM 256 C MET A 15 1.030 0.714 1.389 1.00 0.00 C ATOM 257 O MET A 15 2.179 1.035 1.624 1.00 0.00 O ATOM 258 CB MET A 15 -0.936 1.456 2.820 1.00 0.00 C ATOM 259 CG MET A 15 -0.610 2.480 3.912 1.00 0.00 C ATOM 260 SD MET A 15 -1.410 4.058 3.521 1.00 0.00 S ATOM 261 CE MET A 15 -0.555 5.079 4.746 1.00 0.00 C ATOM 0 H MET A 15 -1.974 1.372 0.620 1.00 0.00 H new ATOM 0 HA MET A 15 0.374 2.721 1.655 1.00 0.00 H new ATOM 0 HB2 MET A 15 -1.997 1.499 2.575 1.00 0.00 H new ATOM 0 HB3 MET A 15 -0.733 0.448 3.182 1.00 0.00 H new ATOM 0 HG2 MET A 15 -0.954 2.116 4.880 1.00 0.00 H new ATOM 0 HG3 MET A 15 0.469 2.616 3.987 1.00 0.00 H new ATOM 0 HE1 MET A 15 -0.908 6.108 4.673 1.00 0.00 H new ATOM 0 HE2 MET A 15 -0.760 4.696 5.746 1.00 0.00 H new ATOM 0 HE3 MET A 15 0.518 5.050 4.559 1.00 0.00 H new ATOM 271 N TRP A 16 0.722 -0.494 0.968 1.00 0.00 N ATOM 272 CA TRP A 16 1.775 -1.540 0.758 1.00 0.00 C ATOM 273 C TRP A 16 2.756 -1.036 -0.310 1.00 0.00 C ATOM 274 O TRP A 16 3.938 -1.311 -0.225 1.00 0.00 O ATOM 275 CB TRP A 16 1.052 -2.814 0.305 1.00 0.00 C ATOM 276 CG TRP A 16 1.965 -3.996 0.402 1.00 0.00 C ATOM 277 CD1 TRP A 16 2.214 -4.858 -0.608 1.00 0.00 C ATOM 278 CD2 TRP A 16 2.748 -4.465 1.540 1.00 0.00 C ATOM 279 NE1 TRP A 16 3.098 -5.825 -0.168 1.00 0.00 N ATOM 280 CE2 TRP A 16 3.458 -5.627 1.150 1.00 0.00 C ATOM 281 CE3 TRP A 16 2.910 -4.000 2.855 1.00 0.00 C ATOM 282 CZ2 TRP A 16 4.299 -6.302 2.039 1.00 0.00 C ATOM 283 CZ3 TRP A 16 3.752 -4.674 3.750 1.00 0.00 C ATOM 284 CH2 TRP A 16 4.445 -5.821 3.345 1.00 0.00 C ATOM 0 H TRP A 16 -0.228 -0.801 0.759 1.00 0.00 H new ATOM 0 HA TRP A 16 2.345 -1.748 1.664 1.00 0.00 H new ATOM 0 HB2 TRP A 16 0.169 -2.977 0.923 1.00 0.00 H new ATOM 0 HB3 TRP A 16 0.706 -2.697 -0.722 1.00 0.00 H new ATOM 0 HD1 TRP A 16 1.790 -4.801 -1.600 1.00 0.00 H new ATOM 0 HE1 TRP A 16 3.442 -6.591 -0.746 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.381 -3.116 3.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 4.831 -7.186 1.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.867 -4.306 4.759 1.00 0.00 H new ATOM 0 HH2 TRP A 16 5.092 -6.335 4.040 1.00 0.00 H new ATOM 295 N ASN A 17 2.274 -0.298 -1.290 1.00 0.00 N ATOM 296 CA ASN A 17 3.153 0.256 -2.368 1.00 0.00 C ATOM 297 C ASN A 17 4.137 1.236 -1.710 1.00 0.00 C ATOM 298 O ASN A 17 5.310 1.231 -2.032 1.00 0.00 O ATOM 299 CB ASN A 17 2.224 0.974 -3.353 1.00 0.00 C ATOM 300 CG ASN A 17 2.990 1.319 -4.630 1.00 0.00 C ATOM 301 OD1 ASN A 17 3.069 0.510 -5.531 1.00 0.00 O ATOM 302 ND2 ASN A 17 3.561 2.486 -4.754 1.00 0.00 N ATOM 0 H ASN A 17 1.288 -0.054 -1.386 1.00 0.00 H new ATOM 0 HA ASN A 17 3.727 -0.508 -2.893 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.370 0.339 -3.590 1.00 0.00 H new ATOM 0 HB3 ASN A 17 1.829 1.882 -2.898 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.072 2.716 -5.606 1.00 0.00 H new ATOM 0 HD22 ASN A 17 3.496 3.168 -3.998 1.00 0.00 H new ATOM 309 N PHE A 18 3.659 2.048 -0.787 1.00 0.00 N ATOM 310 CA PHE A 18 4.533 3.027 -0.062 1.00 0.00 C ATOM 311 C PHE A 18 5.613 2.202 0.661 1.00 0.00 C ATOM 312 O PHE A 18 6.778 2.556 0.675 1.00 0.00 O ATOM 313 CB PHE A 18 3.610 3.742 0.937 1.00 0.00 C ATOM 314 CG PHE A 18 4.408 4.639 1.855 1.00 0.00 C ATOM 315 CD1 PHE A 18 4.947 5.839 1.377 1.00 0.00 C ATOM 316 CD2 PHE A 18 4.609 4.262 3.188 1.00 0.00 C ATOM 317 CE1 PHE A 18 5.685 6.663 2.234 1.00 0.00 C ATOM 318 CE2 PHE A 18 5.348 5.086 4.044 1.00 0.00 C ATOM 319 CZ PHE A 18 5.886 6.286 3.567 1.00 0.00 C ATOM 0 H PHE A 18 2.680 2.070 -0.503 1.00 0.00 H new ATOM 0 HA PHE A 18 5.021 3.759 -0.706 1.00 0.00 H new ATOM 0 HB2 PHE A 18 2.870 4.332 0.397 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.063 3.005 1.526 1.00 0.00 H new ATOM 0 HD1 PHE A 18 4.793 6.129 0.348 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.194 3.335 3.556 1.00 0.00 H new ATOM 0 HE1 PHE A 18 6.100 7.590 1.867 1.00 0.00 H new ATOM 0 HE2 PHE A 18 5.503 4.796 5.073 1.00 0.00 H new ATOM 0 HZ PHE A 18 6.457 6.922 4.228 1.00 0.00 H new ATOM 329 N ILE A 19 5.206 1.095 1.242 1.00 0.00 N ATOM 330 CA ILE A 19 6.144 0.185 1.967 1.00 0.00 C ATOM 331 C ILE A 19 7.099 -0.438 0.933 1.00 0.00 C ATOM 332 O ILE A 19 8.269 -0.582 1.223 1.00 0.00 O ATOM 333 CB ILE A 19 5.241 -0.831 2.698 1.00 0.00 C ATOM 334 CG1 ILE A 19 5.037 -0.367 4.146 1.00 0.00 C ATOM 335 CG2 ILE A 19 5.827 -2.249 2.716 1.00 0.00 C ATOM 336 CD1 ILE A 19 3.865 0.612 4.237 1.00 0.00 C ATOM 0 H ILE A 19 4.236 0.780 1.241 1.00 0.00 H new ATOM 0 HA ILE A 19 6.782 0.674 2.703 1.00 0.00 H new ATOM 0 HB ILE A 19 4.298 -0.872 2.153 1.00 0.00 H new ATOM 0 HG12 ILE A 19 4.849 -1.229 4.787 1.00 0.00 H new ATOM 0 HG13 ILE A 19 5.946 0.110 4.512 1.00 0.00 H new ATOM 0 HG21 ILE A 19 5.147 -2.917 3.244 1.00 0.00 H new ATOM 0 HG22 ILE A 19 5.960 -2.601 1.693 1.00 0.00 H new ATOM 0 HG23 ILE A 19 6.791 -2.238 3.224 1.00 0.00 H new ATOM 0 HD11 ILE A 19 3.736 0.930 5.272 1.00 0.00 H new ATOM 0 HD12 ILE A 19 4.068 1.482 3.613 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.954 0.123 3.892 1.00 0.00 H new ATOM 348 N SER A 20 6.624 -0.795 -0.246 1.00 0.00 N ATOM 349 CA SER A 20 7.506 -1.400 -1.299 1.00 0.00 C ATOM 350 C SER A 20 8.634 -0.423 -1.653 1.00 0.00 C ATOM 351 O SER A 20 9.760 -0.849 -1.814 1.00 0.00 O ATOM 352 CB SER A 20 6.634 -1.684 -2.527 1.00 0.00 C ATOM 353 OG SER A 20 7.288 -2.646 -3.350 1.00 0.00 O ATOM 0 H SER A 20 5.648 -0.689 -0.523 1.00 0.00 H new ATOM 0 HA SER A 20 7.961 -2.324 -0.942 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.657 -2.056 -2.217 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.462 -0.765 -3.087 1.00 0.00 H new ATOM 0 HG SER A 20 6.735 -2.834 -4.137 1.00 0.00 H new ATOM 359 N GLY A 21 8.347 0.858 -1.761 1.00 0.00 N ATOM 360 CA GLY A 21 9.400 1.870 -2.089 1.00 0.00 C ATOM 361 C GLY A 21 10.440 1.884 -0.960 1.00 0.00 C ATOM 362 O GLY A 21 11.629 1.876 -1.222 1.00 0.00 O ATOM 0 H GLY A 21 7.413 1.246 -1.633 1.00 0.00 H new ATOM 0 HA2 GLY A 21 9.876 1.625 -3.038 1.00 0.00 H new ATOM 0 HA3 GLY A 21 8.952 2.857 -2.202 1.00 0.00 H new ATOM 366 N ILE A 22 9.991 1.894 0.278 1.00 0.00 N ATOM 367 CA ILE A 22 10.923 1.895 1.453 1.00 0.00 C ATOM 368 C ILE A 22 11.652 0.541 1.493 1.00 0.00 C ATOM 369 O ILE A 22 12.857 0.499 1.641 1.00 0.00 O ATOM 370 CB ILE A 22 10.057 2.113 2.709 1.00 0.00 C ATOM 371 CG1 ILE A 22 9.465 3.530 2.702 1.00 0.00 C ATOM 372 CG2 ILE A 22 10.902 1.934 3.978 1.00 0.00 C ATOM 373 CD1 ILE A 22 8.378 3.664 3.774 1.00 0.00 C ATOM 0 H ILE A 22 9.001 1.902 0.525 1.00 0.00 H new ATOM 0 HA ILE A 22 11.676 2.680 1.392 1.00 0.00 H new ATOM 0 HB ILE A 22 9.253 1.377 2.701 1.00 0.00 H new ATOM 0 HG12 ILE A 22 10.254 4.261 2.882 1.00 0.00 H new ATOM 0 HG13 ILE A 22 9.045 3.750 1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 22 10.277 2.091 4.857 1.00 0.00 H new ATOM 0 HG22 ILE A 22 11.314 0.925 4.001 1.00 0.00 H new ATOM 0 HG23 ILE A 22 11.716 2.659 3.978 1.00 0.00 H new ATOM 0 HD11 ILE A 22 7.970 4.675 3.754 1.00 0.00 H new ATOM 0 HD12 ILE A 22 7.581 2.947 3.576 1.00 0.00 H new ATOM 0 HD13 ILE A 22 8.809 3.466 4.756 1.00 0.00 H new ATOM 385 N GLN A 23 10.926 -0.548 1.354 1.00 0.00 N ATOM 386 CA GLN A 23 11.528 -1.921 1.367 1.00 0.00 C ATOM 387 C GLN A 23 12.500 -2.098 0.191 1.00 0.00 C ATOM 388 O GLN A 23 13.474 -2.815 0.313 1.00 0.00 O ATOM 389 CB GLN A 23 10.359 -2.914 1.302 1.00 0.00 C ATOM 390 CG GLN A 23 10.829 -4.326 1.676 1.00 0.00 C ATOM 391 CD GLN A 23 9.797 -5.016 2.578 1.00 0.00 C ATOM 392 OE1 GLN A 23 9.691 -4.702 3.746 1.00 0.00 O ATOM 393 NE2 GLN A 23 9.021 -5.950 2.093 1.00 0.00 N ATOM 0 H GLN A 23 9.914 -0.539 1.229 1.00 0.00 H new ATOM 0 HA GLN A 23 12.114 -2.091 2.270 1.00 0.00 H new ATOM 0 HB2 GLN A 23 9.567 -2.597 1.980 1.00 0.00 H new ATOM 0 HB3 GLN A 23 9.935 -2.920 0.298 1.00 0.00 H new ATOM 0 HG2 GLN A 23 10.982 -4.916 0.772 1.00 0.00 H new ATOM 0 HG3 GLN A 23 11.790 -4.272 2.188 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.101 -6.222 1.113 1.00 0.00 H new ATOM 0 HE22 GLN A 23 8.335 -6.407 2.694 1.00 0.00 H new