USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 165 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 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0.0015) USER MOD Single : A 28 ASN : amide:sc= 0.433 K(o=0.43,f=-0.19) USER MOD Single : A 32 ASN : amide:sc= 1.19 K(o=1.2,f=-8.1!) USER MOD Single : A 35 THR OG1 : rot -67:sc= 0.831 USER MOD Single : A 38 ASN : amide:sc= 0.0268 K(o=0.027,f=-1) USER MOD Single : A 42 ASN : amide:sc= -0.767 X(o=-0.77,f=-0.64) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N TRP A 18 5.199 -4.568 -2.414 1.00 0.00 N ATOM 250 CA TRP A 18 3.911 -4.250 -1.771 1.00 0.00 C ATOM 251 C TRP A 18 2.878 -3.494 -2.644 1.00 0.00 C ATOM 252 O TRP A 18 1.947 -2.854 -2.138 1.00 0.00 O ATOM 253 CB TRP A 18 4.229 -3.513 -0.444 1.00 0.00 C ATOM 254 CG TRP A 18 5.172 -2.339 -0.475 1.00 0.00 C ATOM 255 CD1 TRP A 18 6.524 -2.426 -0.492 1.00 0.00 C ATOM 256 CD2 TRP A 18 4.848 -0.917 -0.462 1.00 0.00 C ATOM 257 NE1 TRP A 18 7.052 -1.143 -0.478 1.00 0.00 N ATOM 258 CE2 TRP A 18 6.057 -0.178 -0.439 1.00 0.00 C ATOM 259 CE3 TRP A 18 3.639 -0.173 -0.432 1.00 0.00 C ATOM 260 CZ2 TRP A 18 6.107 1.221 -0.382 1.00 0.00 C ATOM 261 CZ3 TRP A 18 3.677 1.234 -0.345 1.00 0.00 C ATOM 262 CH2 TRP A 18 4.897 1.934 -0.329 1.00 0.00 C ATOM 0 HA TRP A 18 3.392 -5.191 -1.590 1.00 0.00 H new ATOM 0 HB2 TRP A 18 3.285 -3.167 -0.024 1.00 0.00 H new ATOM 0 HB3 TRP A 18 4.637 -4.246 0.251 1.00 0.00 H new ATOM 0 HD1 TRP A 18 7.096 -3.342 -0.513 1.00 0.00 H new ATOM 0 HE1 TRP A 18 8.050 -0.935 -0.494 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.689 -0.685 -0.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 7.054 1.740 -0.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 2.750 1.786 -0.290 1.00 0.00 H new ATOM 0 HH2 TRP A 18 4.904 3.013 -0.276 1.00 0.00 H new ATOM 273 N GLY A 19 2.976 -3.592 -3.963 1.00 0.00 N ATOM 274 CA GLY A 19 2.104 -2.862 -4.890 1.00 0.00 C ATOM 275 C GLY A 19 0.649 -3.332 -4.870 1.00 0.00 C ATOM 276 O GLY A 19 -0.254 -2.566 -5.191 1.00 0.00 O ATOM 0 H GLY A 19 3.665 -4.182 -4.429 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.136 -1.801 -4.644 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.496 -2.967 -5.902 1.00 0.00 H new ATOM 280 N THR A 20 0.411 -4.585 -4.465 1.00 0.00 N ATOM 281 CA THR A 20 -0.946 -5.083 -4.207 1.00 0.00 C ATOM 282 C THR A 20 -1.593 -4.358 -3.025 1.00 0.00 C ATOM 283 O THR A 20 -2.784 -4.056 -3.081 1.00 0.00 O ATOM 284 CB THR A 20 -0.945 -6.604 -3.970 1.00 0.00 C ATOM 285 OG1 THR A 20 -0.308 -7.256 -5.044 1.00 0.00 O ATOM 286 CG2 THR A 20 -2.340 -7.212 -3.870 1.00 0.00 C ATOM 0 H THR A 20 1.145 -5.276 -4.308 1.00 0.00 H new ATOM 0 HA THR A 20 -1.541 -4.876 -5.097 1.00 0.00 H new ATOM 0 HB THR A 20 -0.428 -6.745 -3.021 1.00 0.00 H new ATOM 0 HG1 THR A 20 -0.309 -8.223 -4.886 1.00 0.00 H new ATOM 0 HG21 THR A 20 -2.258 -8.286 -3.703 1.00 0.00 H new ATOM 0 HG22 THR A 20 -2.877 -6.756 -3.039 1.00 0.00 H new ATOM 0 HG23 THR A 20 -2.884 -7.030 -4.797 1.00 0.00 H new ATOM 294 N ALA A 21 -0.825 -3.995 -1.983 1.00 0.00 N ATOM 295 CA ALA A 21 -1.324 -3.195 -0.875 1.00 0.00 C ATOM 296 C ALA A 21 -1.764 -1.801 -1.325 1.00 0.00 C ATOM 297 O ALA A 21 -2.906 -1.407 -1.085 1.00 0.00 O ATOM 298 CB ALA A 21 -0.254 -3.111 0.227 1.00 0.00 C ATOM 0 H ALA A 21 0.158 -4.253 -1.895 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.211 -3.686 -0.474 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.631 -2.511 1.055 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.019 -4.114 0.583 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.647 -2.648 -0.175 1.00 0.00 H new ATOM 304 N ILE A 22 -0.902 -1.068 -2.062 1.00 0.00 N ATOM 305 CA ILE A 22 -1.306 0.230 -2.642 1.00 0.00 C ATOM 306 C ILE A 22 -2.382 0.133 -3.742 1.00 0.00 C ATOM 307 O ILE A 22 -3.153 1.079 -3.889 1.00 0.00 O ATOM 308 CB ILE A 22 -0.120 1.127 -3.067 1.00 0.00 C ATOM 309 CG1 ILE A 22 1.001 0.391 -3.809 1.00 0.00 C ATOM 310 CG2 ILE A 22 0.410 1.827 -1.801 1.00 0.00 C ATOM 311 CD1 ILE A 22 2.027 1.337 -4.430 1.00 0.00 C ATOM 0 H ILE A 22 0.058 -1.345 -2.266 1.00 0.00 H new ATOM 0 HA ILE A 22 -1.787 0.737 -1.805 1.00 0.00 H new ATOM 0 HB ILE A 22 -0.488 1.849 -3.796 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.507 -0.281 -3.116 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.565 -0.228 -4.593 1.00 0.00 H new ATOM 0 HG21 ILE A 22 1.250 2.470 -2.065 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.383 2.430 -1.359 1.00 0.00 H new ATOM 0 HG23 ILE A 22 0.739 1.077 -1.081 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.795 0.756 -4.941 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.531 1.992 -5.146 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.488 1.938 -3.647 1.00 0.00 H new ATOM 323 N GLY A 23 -2.516 -1.009 -4.427 1.00 0.00 N ATOM 324 CA GLY A 23 -3.674 -1.386 -5.225 1.00 0.00 C ATOM 325 C GLY A 23 -4.962 -1.397 -4.387 1.00 0.00 C ATOM 326 O GLY A 23 -5.898 -0.655 -4.682 1.00 0.00 O ATOM 0 H GLY A 23 -1.786 -1.721 -4.436 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.786 -0.689 -6.056 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.512 -2.374 -5.657 1.00 0.00 H new ATOM 330 N CYS A 24 -4.987 -2.194 -3.312 1.00 0.00 N ATOM 331 CA CYS A 24 -6.090 -2.265 -2.327 1.00 0.00 C ATOM 332 C CYS A 24 -6.463 -0.874 -1.758 1.00 0.00 C ATOM 333 O CYS A 24 -7.485 -0.304 -2.163 1.00 0.00 O ATOM 334 CB CYS A 24 -5.717 -3.292 -1.239 1.00 0.00 C ATOM 335 SG CYS A 24 -5.641 -5.033 -1.790 1.00 0.00 S ATOM 0 H CYS A 24 -4.220 -2.829 -3.091 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.998 -2.606 -2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.747 -3.018 -0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.443 -3.217 -0.430 1.00 0.00 H new ATOM 340 N ILE A 25 -5.623 -0.297 -0.879 1.00 0.00 N ATOM 341 CA ILE A 25 -5.652 1.086 -0.376 1.00 0.00 C ATOM 342 C ILE A 25 -6.132 2.111 -1.426 1.00 0.00 C ATOM 343 O ILE A 25 -7.046 2.874 -1.150 1.00 0.00 O ATOM 344 CB ILE A 25 -4.280 1.465 0.262 1.00 0.00 C ATOM 345 CG1 ILE A 25 -4.063 0.864 1.676 1.00 0.00 C ATOM 346 CG2 ILE A 25 -4.120 2.994 0.426 1.00 0.00 C ATOM 347 CD1 ILE A 25 -3.816 -0.631 1.807 1.00 0.00 C ATOM 0 H ILE A 25 -4.850 -0.825 -0.473 1.00 0.00 H new ATOM 0 HA ILE A 25 -6.406 1.128 0.410 1.00 0.00 H new ATOM 0 HB ILE A 25 -3.550 1.054 -0.436 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.215 1.379 2.127 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.940 1.107 2.276 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -3.151 3.212 0.874 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -4.185 3.473 -0.551 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -4.912 3.376 1.071 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.685 -0.887 2.858 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.669 -1.177 1.404 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.917 -0.901 1.253 1.00 0.00 H new ATOM 359 N GLY A 26 -5.516 2.204 -2.611 1.00 0.00 N ATOM 360 CA GLY A 26 -5.770 3.270 -3.587 1.00 0.00 C ATOM 361 C GLY A 26 -7.103 3.186 -4.347 1.00 0.00 C ATOM 362 O GLY A 26 -7.976 4.043 -4.192 1.00 0.00 O ATOM 0 H GLY A 26 -4.817 1.530 -2.923 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.731 4.227 -3.068 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.959 3.269 -4.315 1.00 0.00 H new ATOM 366 N ASN A 27 -7.265 2.157 -5.178 1.00 0.00 N ATOM 367 CA ASN A 27 -8.431 1.979 -6.039 1.00 0.00 C ATOM 368 C ASN A 27 -9.716 1.817 -5.201 1.00 0.00 C ATOM 369 O ASN A 27 -10.746 2.419 -5.523 1.00 0.00 O ATOM 370 CB ASN A 27 -8.171 0.793 -6.983 1.00 0.00 C ATOM 371 CG ASN A 27 -7.028 1.062 -7.956 1.00 0.00 C ATOM 372 OD1 ASN A 27 -5.909 0.613 -7.783 1.00 0.00 O ATOM 373 ND2 ASN A 27 -7.266 1.761 -9.042 1.00 0.00 N ATOM 0 H ASN A 27 -6.576 1.411 -5.273 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.589 2.867 -6.650 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.940 -0.094 -6.392 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.079 0.574 -7.545 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.521 1.919 -9.721 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -8.196 2.146 -9.207 1.00 0.00 H new ATOM 380 N ASN A 28 -9.637 1.037 -4.118 1.00 0.00 N ATOM 381 CA ASN A 28 -10.751 0.840 -3.209 1.00 0.00 C ATOM 382 C ASN A 28 -10.947 1.999 -2.205 1.00 0.00 C ATOM 383 O ASN A 28 -12.071 2.136 -1.719 1.00 0.00 O ATOM 384 CB ASN A 28 -10.592 -0.524 -2.558 1.00 0.00 C ATOM 385 CG ASN A 28 -11.916 -1.193 -2.169 1.00 0.00 C ATOM 386 OD1 ASN A 28 -12.197 -2.320 -2.543 1.00 0.00 O ATOM 387 ND2 ASN A 28 -12.747 -0.550 -1.379 1.00 0.00 N ATOM 0 H ASN A 28 -8.794 0.527 -3.854 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.683 0.855 -3.774 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.054 -1.180 -3.242 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.975 -0.419 -1.666 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -13.617 -0.994 -1.084 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -12.522 0.392 -1.061 1.00 0.00 H new ATOM 394 N ALA A 29 -9.972 2.897 -1.965 1.00 0.00 N ATOM 395 CA ALA A 29 -10.305 4.217 -1.418 1.00 0.00 C ATOM 396 C ALA A 29 -11.336 4.862 -2.299 1.00 0.00 C ATOM 397 O ALA A 29 -12.422 5.148 -1.820 1.00 0.00 O ATOM 398 CB ALA A 29 -9.144 5.196 -1.278 1.00 0.00 C ATOM 0 H ALA A 29 -8.979 2.737 -2.136 1.00 0.00 H new ATOM 0 HA ALA A 29 -10.657 4.017 -0.406 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -9.509 6.136 -0.864 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -8.391 4.775 -0.612 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -8.701 5.378 -2.257 1.00 0.00 H new ATOM 404 N ALA A 30 -11.067 5.095 -3.594 1.00 0.00 N ATOM 405 CA ALA A 30 -12.028 5.828 -4.410 1.00 0.00 C ATOM 406 C ALA A 30 -13.411 5.115 -4.540 1.00 0.00 C ATOM 407 O ALA A 30 -14.418 5.778 -4.777 1.00 0.00 O ATOM 408 CB ALA A 30 -11.389 6.120 -5.777 1.00 0.00 C ATOM 0 H ALA A 30 -10.221 4.796 -4.079 1.00 0.00 H new ATOM 0 HA ALA A 30 -12.259 6.767 -3.906 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -12.096 6.668 -6.399 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -10.489 6.718 -5.637 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.129 5.181 -6.265 1.00 0.00 H new ATOM 414 N ALA A 31 -13.465 3.789 -4.334 1.00 0.00 N ATOM 415 CA ALA A 31 -14.707 3.033 -4.178 1.00 0.00 C ATOM 416 C ALA A 31 -15.451 3.225 -2.836 1.00 0.00 C ATOM 417 O ALA A 31 -16.674 3.031 -2.806 1.00 0.00 O ATOM 418 CB ALA A 31 -14.420 1.542 -4.407 1.00 0.00 C ATOM 0 H ALA A 31 -12.630 3.207 -4.271 1.00 0.00 H new ATOM 0 HA ALA A 31 -15.387 3.437 -4.928 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -15.342 0.972 -4.292 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -14.027 1.397 -5.413 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.687 1.196 -3.678 1.00 0.00 H new ATOM 424 N ASN A 32 -14.769 3.592 -1.730 1.00 0.00 N ATOM 425 CA ASN A 32 -15.364 3.740 -0.388 1.00 0.00 C ATOM 426 C ASN A 32 -15.354 5.154 0.221 1.00 0.00 C ATOM 427 O ASN A 32 -16.226 5.436 1.047 1.00 0.00 O ATOM 428 CB ASN A 32 -14.855 2.632 0.569 1.00 0.00 C ATOM 429 CG ASN A 32 -13.422 2.755 1.036 1.00 0.00 C ATOM 430 OD1 ASN A 32 -12.796 3.802 1.085 1.00 0.00 O ATOM 431 ND2 ASN A 32 -12.854 1.675 1.495 1.00 0.00 N ATOM 0 H ASN A 32 -13.770 3.797 -1.747 1.00 0.00 H new ATOM 0 HA ASN A 32 -16.433 3.590 -0.538 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -15.501 2.616 1.447 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -14.971 1.670 0.070 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -11.911 1.720 1.882 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -13.352 0.786 1.467 1.00 0.00 H new ATOM 438 N TRP A 33 -14.441 6.038 -0.206 1.00 0.00 N ATOM 439 CA TRP A 33 -14.045 7.303 0.407 1.00 0.00 C ATOM 440 C TRP A 33 -12.870 7.925 -0.395 1.00 0.00 C ATOM 441 O TRP A 33 -12.879 8.006 -1.621 1.00 0.00 O ATOM 442 CB TRP A 33 -13.638 7.014 1.872 1.00 0.00 C ATOM 443 CG TRP A 33 -13.348 8.168 2.818 1.00 0.00 C ATOM 444 CD1 TRP A 33 -12.864 8.018 4.059 1.00 0.00 C ATOM 445 CD2 TRP A 33 -13.491 9.619 2.638 1.00 0.00 C ATOM 446 NE1 TRP A 33 -12.787 9.240 4.701 1.00 0.00 N ATOM 447 CE2 TRP A 33 -13.212 10.265 3.878 1.00 0.00 C ATOM 448 CE3 TRP A 33 -13.791 10.453 1.542 1.00 0.00 C ATOM 449 CZ2 TRP A 33 -13.290 11.651 4.046 1.00 0.00 C ATOM 450 CZ3 TRP A 33 -13.917 11.846 1.695 1.00 0.00 C ATOM 451 CH2 TRP A 33 -13.691 12.447 2.950 1.00 0.00 C ATOM 0 H TRP A 33 -13.918 5.866 -1.065 1.00 0.00 H new ATOM 0 HA TRP A 33 -14.867 8.019 0.396 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -14.435 6.419 2.319 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -12.748 6.385 1.844 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -12.574 7.074 4.496 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -12.459 9.368 5.658 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -13.927 10.014 0.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -13.048 12.104 4.996 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -14.188 12.458 0.847 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -13.824 13.512 3.073 1.00 0.00 H new ATOM 462 N ALA A 34 -11.871 8.404 0.354 1.00 0.00 N ATOM 463 CA ALA A 34 -10.530 8.858 0.037 1.00 0.00 C ATOM 464 C ALA A 34 -9.478 7.980 0.780 1.00 0.00 C ATOM 465 O ALA A 34 -8.292 8.311 0.786 1.00 0.00 O ATOM 466 CB ALA A 34 -10.467 10.334 0.472 1.00 0.00 C ATOM 0 H ALA A 34 -12.023 8.491 1.359 1.00 0.00 H new ATOM 0 HA ALA A 34 -10.303 8.769 -1.025 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -9.476 10.734 0.258 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -11.216 10.907 -0.075 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -10.664 10.407 1.541 1.00 0.00 H new ATOM 472 N THR A 35 -9.951 6.880 1.412 1.00 0.00 N ATOM 473 CA THR A 35 -9.346 5.787 2.218 1.00 0.00 C ATOM 474 C THR A 35 -10.213 5.409 3.428 1.00 0.00 C ATOM 475 O THR A 35 -9.997 5.880 4.548 1.00 0.00 O ATOM 476 CB THR A 35 -7.859 5.941 2.683 1.00 0.00 C ATOM 477 OG1 THR A 35 -7.574 7.224 3.210 1.00 0.00 O ATOM 478 CG2 THR A 35 -6.812 5.596 1.610 1.00 0.00 C ATOM 0 H THR A 35 -10.955 6.710 1.355 1.00 0.00 H new ATOM 0 HA THR A 35 -9.316 4.987 1.479 1.00 0.00 H new ATOM 0 HB THR A 35 -7.772 5.198 3.476 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.635 7.892 2.496 1.00 0.00 H new ATOM 0 HG21 THR A 35 -5.812 5.731 2.021 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.939 4.559 1.298 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.943 6.252 0.750 1.00 0.00 H new ATOM 486 N GLY A 36 -11.185 4.497 3.252 1.00 0.00 N ATOM 487 CA GLY A 36 -11.544 3.597 4.364 1.00 0.00 C ATOM 488 C GLY A 36 -12.957 3.772 4.914 1.00 0.00 C ATOM 489 O GLY A 36 -13.218 3.466 6.070 1.00 0.00 O ATOM 0 H GLY A 36 -11.716 4.364 2.391 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.428 2.567 4.028 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -10.834 3.749 5.177 1.00 0.00 H new ATOM 493 N GLY A 37 -13.885 4.243 4.074 1.00 0.00 N ATOM 494 CA GLY A 37 -15.331 4.206 4.370 1.00 0.00 C ATOM 495 C GLY A 37 -15.909 2.793 4.525 1.00 0.00 C ATOM 496 O GLY A 37 -17.013 2.648 5.064 1.00 0.00 O ATOM 0 H GLY A 37 -13.661 4.661 3.171 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -15.516 4.764 5.288 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -15.867 4.719 3.571 1.00 0.00 H new ATOM 500 N ASN A 38 -15.176 1.762 4.085 1.00 0.00 N ATOM 501 CA ASN A 38 -15.500 0.357 4.359 1.00 0.00 C ATOM 502 C ASN A 38 -14.257 -0.540 4.393 1.00 0.00 C ATOM 503 O ASN A 38 -13.235 -0.212 3.787 1.00 0.00 O ATOM 504 CB ASN A 38 -16.522 -0.102 3.284 1.00 0.00 C ATOM 505 CG ASN A 38 -17.157 -1.450 3.613 1.00 0.00 C ATOM 506 OD1 ASN A 38 -16.870 -2.462 2.992 1.00 0.00 O ATOM 507 ND2 ASN A 38 -18.021 -1.518 4.587 1.00 0.00 N ATOM 0 H ASN A 38 -14.333 1.882 3.523 1.00 0.00 H new ATOM 0 HA ASN A 38 -15.934 0.268 5.355 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -17.305 0.650 3.188 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -16.022 -0.167 2.317 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -18.452 -2.411 4.825 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -18.266 -0.678 5.111 1.00 0.00 H new ATOM 514 N ALA A 39 -14.324 -1.693 5.057 1.00 0.00 N ATOM 515 CA ALA A 39 -13.267 -2.711 5.088 1.00 0.00 C ATOM 516 C ALA A 39 -13.215 -3.635 3.847 1.00 0.00 C ATOM 517 O ALA A 39 -12.481 -4.623 3.826 1.00 0.00 O ATOM 518 CB ALA A 39 -13.396 -3.509 6.383 1.00 0.00 C ATOM 0 H ALA A 39 -15.141 -1.956 5.607 1.00 0.00 H new ATOM 0 HA ALA A 39 -12.313 -2.184 5.056 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -12.617 -4.270 6.421 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -13.290 -2.838 7.236 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.374 -3.989 6.419 1.00 0.00 H new ATOM 524 N GLY A 40 -13.999 -3.288 2.810 1.00 0.00 N ATOM 525 CA GLY A 40 -14.122 -3.949 1.501 1.00 0.00 C ATOM 526 C GLY A 40 -12.832 -4.110 0.689 1.00 0.00 C ATOM 527 O GLY A 40 -12.805 -4.920 -0.231 1.00 0.00 O ATOM 0 H GLY A 40 -14.610 -2.474 2.872 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -14.551 -4.939 1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -14.835 -3.384 0.900 1.00 0.00 H new ATOM 531 N TRP A 41 -11.744 -3.415 1.064 1.00 0.00 N ATOM 532 CA TRP A 41 -10.373 -3.899 0.825 1.00 0.00 C ATOM 533 C TRP A 41 -9.692 -4.414 2.076 1.00 0.00 C ATOM 534 O TRP A 41 -8.969 -5.378 1.977 1.00 0.00 O ATOM 535 CB TRP A 41 -9.482 -2.839 0.202 1.00 0.00 C ATOM 536 CG TRP A 41 -8.591 -2.027 1.077 1.00 0.00 C ATOM 537 CD1 TRP A 41 -7.579 -2.497 1.856 1.00 0.00 C ATOM 538 CD2 TRP A 41 -8.690 -0.618 1.328 1.00 0.00 C ATOM 539 NE1 TRP A 41 -7.053 -1.432 2.575 1.00 0.00 N ATOM 540 CE2 TRP A 41 -7.672 -0.241 2.243 1.00 0.00 C ATOM 541 CE3 TRP A 41 -9.645 0.334 0.958 1.00 0.00 C ATOM 542 CZ2 TRP A 41 -7.591 1.072 2.727 1.00 0.00 C ATOM 543 CZ3 TRP A 41 -9.504 1.673 1.346 1.00 0.00 C ATOM 544 CH2 TRP A 41 -8.478 2.040 2.230 1.00 0.00 C ATOM 0 H TRP A 41 -11.788 -2.512 1.536 1.00 0.00 H new ATOM 0 HA TRP A 41 -10.501 -4.727 0.128 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -8.852 -3.334 -0.537 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -10.127 -2.147 -0.341 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -7.243 -3.522 1.906 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -6.304 -1.517 3.262 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -10.499 0.035 0.368 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -6.856 1.336 3.473 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -10.184 2.421 0.965 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -8.370 3.072 2.529 1.00 0.00 H new ATOM 555 N ASN A 42 -9.845 -3.699 3.209 1.00 0.00 N ATOM 556 CA ASN A 42 -9.076 -3.854 4.469 1.00 0.00 C ATOM 557 C ASN A 42 -9.018 -5.267 5.084 1.00 0.00 C ATOM 558 O ASN A 42 -8.221 -5.481 6.000 1.00 0.00 O ATOM 559 CB ASN A 42 -9.433 -2.774 5.513 1.00 0.00 C ATOM 560 CG ASN A 42 -8.963 -1.387 5.096 1.00 0.00 C ATOM 561 OD1 ASN A 42 -7.846 -1.006 5.401 1.00 0.00 O ATOM 562 ND2 ASN A 42 -9.741 -0.600 4.394 1.00 0.00 N ATOM 0 H ASN A 42 -10.543 -2.959 3.277 1.00 0.00 H new ATOM 0 HA ASN A 42 -8.049 -3.692 4.143 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -10.513 -2.759 5.662 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -8.982 -3.035 6.471 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -9.410 0.321 4.108 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -10.677 -0.909 4.133 1.00 0.00 H new ATOM 569 N LYS A 43 -9.687 -6.258 4.492 1.00 0.00 N ATOM 570 CA LYS A 43 -9.102 -7.616 4.379 1.00 0.00 C ATOM 571 C LYS A 43 -7.586 -7.662 4.031 1.00 0.00 C ATOM 572 O LYS A 43 -6.778 -8.166 4.819 1.00 0.00 O ATOM 573 CB LYS A 43 -9.907 -8.554 3.467 1.00 0.00 C ATOM 574 CG LYS A 43 -10.380 -8.136 2.068 1.00 0.00 C ATOM 575 CD LYS A 43 -11.630 -7.244 1.983 1.00 0.00 C ATOM 576 CE LYS A 43 -12.889 -7.793 2.689 1.00 0.00 C ATOM 577 NZ LYS A 43 -13.368 -9.039 2.051 1.00 0.00 N ATOM 0 H LYS A 43 -10.618 -6.160 4.087 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.179 -7.995 5.398 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -9.307 -9.454 3.337 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -10.798 -8.843 4.025 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -9.559 -7.614 1.576 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -10.572 -9.041 1.492 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -11.390 -6.271 2.411 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -11.867 -7.080 0.932 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -12.665 -7.983 3.739 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -13.679 -7.042 2.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -14.214 -9.381 2.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -13.604 -8.851 1.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -12.622 -9.762 2.099 1.00 0.00 H new ATOM 591 N CYS A 44 -7.233 -7.208 2.833 1.00 0.00 N ATOM 592 CA CYS A 44 -5.952 -7.175 2.135 1.00 0.00 C ATOM 593 C CYS A 44 -4.815 -6.617 3.026 1.00 0.00 C ATOM 594 O CYS A 44 -4.986 -5.521 3.606 1.00 0.00 O ATOM 595 CB CYS A 44 -6.182 -6.365 0.852 1.00 0.00 C ATOM 596 SG CYS A 44 -4.781 -6.060 -0.246 1.00 0.00 S ATOM 597 OXT CYS A 44 -3.767 -7.292 3.147 1.00 0.00 O ATOM 0 H CYS A 44 -7.951 -6.791 2.240 1.00 0.00 H new ATOM 0 HA CYS A 44 -5.611 -8.179 1.882 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -6.951 -6.876 0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.592 -5.397 1.141 1.00 0.00 H new