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= 0.0159 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 ASN : amide:sc= 0.893 K(o=0.89,f=-0.2) USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0.0044) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN : amide:sc= 0.174 X(o=0.17,f=0) USER MOD Single : A 42 ASN : amide:sc= 0.58 X(o=0.58,f=0.31) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 249 N TRP A 18 4.466 0.311 -2.768 1.00 0.00 N ATOM 250 CA TRP A 18 3.331 -0.450 -3.323 1.00 0.00 C ATOM 251 C TRP A 18 2.549 -1.316 -2.304 1.00 0.00 C ATOM 252 O TRP A 18 1.329 -1.389 -2.397 1.00 0.00 O ATOM 253 CB TRP A 18 3.858 -1.312 -4.479 1.00 0.00 C ATOM 254 CG TRP A 18 4.969 -2.262 -4.105 1.00 0.00 C ATOM 255 CD1 TRP A 18 6.297 -2.007 -4.218 1.00 0.00 C ATOM 256 CD2 TRP A 18 4.868 -3.623 -3.586 1.00 0.00 C ATOM 257 NE1 TRP A 18 7.024 -3.096 -3.772 1.00 0.00 N ATOM 258 CE2 TRP A 18 6.192 -4.119 -3.342 1.00 0.00 C ATOM 259 CE3 TRP A 18 3.812 -4.493 -3.239 1.00 0.00 C ATOM 260 CZ2 TRP A 18 6.459 -5.370 -2.779 1.00 0.00 C ATOM 261 CZ3 TRP A 18 4.060 -5.752 -2.660 1.00 0.00 C ATOM 262 CH2 TRP A 18 5.376 -6.182 -2.429 1.00 0.00 C ATOM 0 HA TRP A 18 2.597 0.280 -3.663 1.00 0.00 H new ATOM 0 HB2 TRP A 18 3.030 -1.888 -4.891 1.00 0.00 H new ATOM 0 HB3 TRP A 18 4.213 -0.654 -5.272 1.00 0.00 H new ATOM 0 HD1 TRP A 18 6.723 -1.091 -4.599 1.00 0.00 H new ATOM 0 HE1 TRP A 18 8.043 -3.141 -3.761 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.793 -4.186 -3.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 7.475 -5.701 -2.619 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 3.232 -6.391 -2.392 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.553 -7.147 -1.978 1.00 0.00 H new ATOM 273 N GLY A 19 3.203 -1.937 -1.317 1.00 0.00 N ATOM 274 CA GLY A 19 2.564 -2.905 -0.407 1.00 0.00 C ATOM 275 C GLY A 19 1.640 -2.278 0.635 1.00 0.00 C ATOM 276 O GLY A 19 0.711 -2.946 1.097 1.00 0.00 O ATOM 0 H GLY A 19 4.193 -1.785 -1.123 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.992 -3.619 -1.000 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.342 -3.469 0.108 1.00 0.00 H new ATOM 280 N THR A 20 1.816 -0.986 0.949 1.00 0.00 N ATOM 281 CA THR A 20 0.827 -0.152 1.670 1.00 0.00 C ATOM 282 C THR A 20 -0.432 0.026 0.835 1.00 0.00 C ATOM 283 O THR A 20 -1.514 -0.316 1.300 1.00 0.00 O ATOM 284 CB THR A 20 1.411 1.219 2.055 1.00 0.00 C ATOM 285 OG1 THR A 20 2.135 1.764 0.950 1.00 0.00 O ATOM 286 CG2 THR A 20 2.375 1.107 3.238 1.00 0.00 C ATOM 0 H THR A 20 2.665 -0.476 0.706 1.00 0.00 H new ATOM 0 HA THR A 20 0.569 -0.674 2.592 1.00 0.00 H new ATOM 0 HB THR A 20 0.575 1.862 2.331 1.00 0.00 H new ATOM 0 HG1 THR A 20 2.503 2.637 1.199 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.768 2.094 3.482 1.00 0.00 H new ATOM 0 HG22 THR A 20 1.846 0.703 4.101 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.199 0.444 2.975 1.00 0.00 H new ATOM 294 N ALA A 21 -0.309 0.490 -0.412 1.00 0.00 N ATOM 295 CA ALA A 21 -1.421 0.673 -1.349 1.00 0.00 C ATOM 296 C ALA A 21 -2.248 -0.622 -1.525 1.00 0.00 C ATOM 297 O ALA A 21 -3.464 -0.606 -1.277 1.00 0.00 O ATOM 298 CB ALA A 21 -0.870 1.224 -2.674 1.00 0.00 C ATOM 0 H ALA A 21 0.592 0.756 -0.809 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.123 1.401 -0.943 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.690 1.364 -3.379 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.379 2.180 -2.494 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.150 0.519 -3.090 1.00 0.00 H new ATOM 304 N ILE A 22 -1.622 -1.752 -1.882 1.00 0.00 N ATOM 305 CA ILE A 22 -2.324 -3.052 -1.969 1.00 0.00 C ATOM 306 C ILE A 22 -2.872 -3.551 -0.611 1.00 0.00 C ATOM 307 O ILE A 22 -3.874 -4.260 -0.580 1.00 0.00 O ATOM 308 CB ILE A 22 -1.497 -4.159 -2.651 1.00 0.00 C ATOM 309 CG1 ILE A 22 -0.132 -4.424 -2.052 1.00 0.00 C ATOM 310 CG2 ILE A 22 -1.391 -3.877 -4.166 1.00 0.00 C ATOM 311 CD1 ILE A 22 0.331 -5.871 -2.228 1.00 0.00 C ATOM 0 H ILE A 22 -0.630 -1.798 -2.116 1.00 0.00 H new ATOM 0 HA ILE A 22 -3.179 -2.841 -2.612 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.048 -5.082 -2.470 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.596 -3.757 -2.514 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -0.155 -4.183 -0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -0.805 -4.663 -4.642 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -2.390 -3.854 -4.602 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.903 -2.915 -4.324 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.316 -5.995 -1.777 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -0.378 -6.541 -1.742 1.00 0.00 H new ATOM 0 HD13 ILE A 22 0.386 -6.109 -3.290 1.00 0.00 H new ATOM 323 N GLY A 23 -2.275 -3.151 0.507 1.00 0.00 N ATOM 324 CA GLY A 23 -2.786 -3.399 1.855 1.00 0.00 C ATOM 325 C GLY A 23 -4.087 -2.654 2.130 1.00 0.00 C ATOM 326 O GLY A 23 -5.070 -3.254 2.595 1.00 0.00 O ATOM 0 H GLY A 23 -1.398 -2.631 0.503 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.948 -4.469 1.988 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.036 -3.097 2.586 1.00 0.00 H new ATOM 330 N CYS A 24 -4.131 -1.350 1.829 1.00 0.00 N ATOM 331 CA CYS A 24 -5.351 -0.515 1.858 1.00 0.00 C ATOM 332 C CYS A 24 -6.505 -1.145 1.056 1.00 0.00 C ATOM 333 O CYS A 24 -7.560 -1.483 1.613 1.00 0.00 O ATOM 334 CB CYS A 24 -5.056 0.902 1.342 1.00 0.00 C ATOM 335 SG CYS A 24 -3.676 1.833 2.037 1.00 0.00 S ATOM 0 H CYS A 24 -3.300 -0.828 1.551 1.00 0.00 H new ATOM 0 HA CYS A 24 -5.669 -0.454 2.899 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -4.893 0.830 0.267 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -5.958 1.497 1.488 1.00 0.00 H new ATOM 340 N ILE A 25 -6.257 -1.389 -0.241 1.00 0.00 N ATOM 341 CA ILE A 25 -7.138 -2.107 -1.184 1.00 0.00 C ATOM 342 C ILE A 25 -7.626 -3.437 -0.619 1.00 0.00 C ATOM 343 O ILE A 25 -8.818 -3.611 -0.452 1.00 0.00 O ATOM 344 CB ILE A 25 -6.452 -2.308 -2.554 1.00 0.00 C ATOM 345 CG1 ILE A 25 -6.323 -0.988 -3.321 1.00 0.00 C ATOM 346 CG2 ILE A 25 -7.239 -3.283 -3.463 1.00 0.00 C ATOM 347 CD1 ILE A 25 -5.164 -0.942 -4.314 1.00 0.00 C ATOM 0 H ILE A 25 -5.394 -1.076 -0.685 1.00 0.00 H new ATOM 0 HA ILE A 25 -8.016 -1.478 -1.333 1.00 0.00 H new ATOM 0 HB ILE A 25 -5.468 -2.718 -2.326 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -7.253 -0.803 -3.859 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -6.202 -0.176 -2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -6.719 -3.393 -4.415 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -7.313 -4.255 -2.976 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -8.240 -2.888 -3.640 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -5.149 0.028 -4.811 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -4.224 -1.092 -3.783 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -5.291 -1.729 -5.058 1.00 0.00 H new ATOM 359 N GLY A 26 -6.735 -4.407 -0.358 1.00 0.00 N ATOM 360 CA GLY A 26 -7.088 -5.806 -0.127 1.00 0.00 C ATOM 361 C GLY A 26 -7.990 -5.980 1.104 1.00 0.00 C ATOM 362 O GLY A 26 -9.014 -6.675 1.046 1.00 0.00 O ATOM 0 H GLY A 26 -5.732 -4.231 -0.302 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.596 -6.201 -1.007 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.178 -6.392 0.005 1.00 0.00 H new ATOM 366 N ASN A 27 -7.658 -5.273 2.200 1.00 0.00 N ATOM 367 CA ASN A 27 -8.430 -5.246 3.438 1.00 0.00 C ATOM 368 C ASN A 27 -9.836 -4.688 3.234 1.00 0.00 C ATOM 369 O ASN A 27 -10.818 -5.359 3.535 1.00 0.00 O ATOM 370 CB ASN A 27 -7.614 -4.486 4.506 1.00 0.00 C ATOM 371 CG ASN A 27 -8.293 -4.478 5.860 1.00 0.00 C ATOM 372 OD1 ASN A 27 -9.034 -3.569 6.206 1.00 0.00 O ATOM 373 ND2 ASN A 27 -8.115 -5.517 6.649 1.00 0.00 N ATOM 0 H ASN A 27 -6.821 -4.692 2.241 1.00 0.00 H new ATOM 0 HA ASN A 27 -8.595 -6.264 3.790 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.629 -4.944 4.600 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -7.458 -3.459 4.176 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.595 -5.563 7.548 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -7.497 -6.276 6.361 1.00 0.00 H new ATOM 380 N ASN A 28 -9.953 -3.441 2.748 1.00 0.00 N ATOM 381 CA ASN A 28 -11.235 -2.756 2.608 1.00 0.00 C ATOM 382 C ASN A 28 -12.122 -3.354 1.495 1.00 0.00 C ATOM 383 O ASN A 28 -13.341 -3.391 1.619 1.00 0.00 O ATOM 384 CB ASN A 28 -10.998 -1.261 2.425 1.00 0.00 C ATOM 385 CG ASN A 28 -10.405 -0.636 3.677 1.00 0.00 C ATOM 386 OD1 ASN A 28 -11.095 -0.319 4.633 1.00 0.00 O ATOM 387 ND2 ASN A 28 -9.111 -0.409 3.715 1.00 0.00 N ATOM 0 H ASN A 28 -9.155 -2.884 2.442 1.00 0.00 H new ATOM 0 HA ASN A 28 -11.801 -2.909 3.527 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -10.326 -1.098 1.582 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -11.940 -0.769 2.182 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.694 0.028 4.537 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -8.524 -0.669 2.922 1.00 0.00 H new ATOM 394 N ALA A 29 -11.498 -3.918 0.461 1.00 0.00 N ATOM 395 CA ALA A 29 -12.191 -4.709 -0.537 1.00 0.00 C ATOM 396 C ALA A 29 -12.923 -5.851 0.129 1.00 0.00 C ATOM 397 O ALA A 29 -14.136 -5.802 0.167 1.00 0.00 O ATOM 398 CB ALA A 29 -11.235 -5.244 -1.605 1.00 0.00 C ATOM 0 H ALA A 29 -10.495 -3.835 0.298 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.909 -4.059 -1.037 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -11.795 -5.831 -2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -10.748 -4.409 -2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -10.480 -5.874 -1.135 1.00 0.00 H new ATOM 404 N ALA A 30 -12.233 -6.879 0.604 1.00 0.00 N ATOM 405 CA ALA A 30 -12.926 -8.059 1.112 1.00 0.00 C ATOM 406 C ALA A 30 -13.848 -7.797 2.325 1.00 0.00 C ATOM 407 O ALA A 30 -14.757 -8.596 2.580 1.00 0.00 O ATOM 408 CB ALA A 30 -11.874 -9.148 1.406 1.00 0.00 C ATOM 0 H ALA A 30 -11.215 -6.923 0.649 1.00 0.00 H new ATOM 0 HA ALA A 30 -13.617 -8.394 0.339 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -12.371 -10.040 1.787 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -11.339 -9.394 0.489 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -11.168 -8.780 2.150 1.00 0.00 H new ATOM 414 N ALA A 31 -13.674 -6.665 3.016 1.00 0.00 N ATOM 415 CA ALA A 31 -14.629 -6.151 4.000 1.00 0.00 C ATOM 416 C ALA A 31 -15.991 -5.732 3.384 1.00 0.00 C ATOM 417 O ALA A 31 -17.025 -5.920 4.034 1.00 0.00 O ATOM 418 CB ALA A 31 -13.980 -4.997 4.767 1.00 0.00 C ATOM 0 H ALA A 31 -12.852 -6.072 2.904 1.00 0.00 H new ATOM 0 HA ALA A 31 -14.869 -6.964 4.685 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -14.684 -4.607 5.502 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -13.085 -5.356 5.276 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -13.708 -4.204 4.070 1.00 0.00 H new ATOM 424 N ASN A 32 -16.000 -5.183 2.149 1.00 0.00 N ATOM 425 CA ASN A 32 -17.239 -4.689 1.511 1.00 0.00 C ATOM 426 C ASN A 32 -17.730 -5.512 0.312 1.00 0.00 C ATOM 427 O ASN A 32 -18.933 -5.645 0.100 1.00 0.00 O ATOM 428 CB ASN A 32 -16.997 -3.220 1.112 1.00 0.00 C ATOM 429 CG ASN A 32 -16.995 -2.261 2.299 1.00 0.00 C ATOM 430 OD1 ASN A 32 -15.970 -1.727 2.700 1.00 0.00 O ATOM 431 ND2 ASN A 32 -18.130 -2.014 2.907 1.00 0.00 N ATOM 0 H ASN A 32 -15.164 -5.071 1.575 1.00 0.00 H new ATOM 0 HA ASN A 32 -18.045 -4.788 2.238 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -16.042 -3.145 0.593 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -17.768 -2.911 0.406 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -18.153 -1.381 3.707 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -18.990 -2.454 2.580 1.00 0.00 H new ATOM 438 N TRP A 33 -16.796 -5.991 -0.513 1.00 0.00 N ATOM 439 CA TRP A 33 -16.930 -6.334 -1.932 1.00 0.00 C ATOM 440 C TRP A 33 -15.572 -6.882 -2.437 1.00 0.00 C ATOM 441 O TRP A 33 -15.033 -7.824 -1.867 1.00 0.00 O ATOM 442 CB TRP A 33 -17.356 -5.044 -2.655 1.00 0.00 C ATOM 443 CG TRP A 33 -17.589 -5.074 -4.153 1.00 0.00 C ATOM 444 CD1 TRP A 33 -17.732 -3.966 -4.917 1.00 0.00 C ATOM 445 CD2 TRP A 33 -17.680 -6.191 -5.104 1.00 0.00 C ATOM 446 NE1 TRP A 33 -17.972 -4.310 -6.224 1.00 0.00 N ATOM 447 CE2 TRP A 33 -17.985 -5.672 -6.391 1.00 0.00 C ATOM 448 CE3 TRP A 33 -17.451 -7.580 -5.014 1.00 0.00 C ATOM 449 CZ2 TRP A 33 -18.166 -6.498 -7.511 1.00 0.00 C ATOM 450 CZ3 TRP A 33 -17.623 -8.417 -6.130 1.00 0.00 C ATOM 451 CH2 TRP A 33 -18.002 -7.880 -7.374 1.00 0.00 C ATOM 0 H TRP A 33 -15.848 -6.163 -0.179 1.00 0.00 H new ATOM 0 HA TRP A 33 -17.675 -7.108 -2.117 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -18.277 -4.696 -2.187 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -16.593 -4.291 -2.457 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -17.666 -2.953 -4.550 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -18.122 -3.638 -6.976 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -17.139 -8.007 -4.073 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -18.429 -6.071 -8.468 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -17.463 -9.481 -6.032 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -18.166 -8.532 -8.219 1.00 0.00 H new ATOM 462 N ALA A 34 -15.045 -6.290 -3.518 1.00 0.00 N ATOM 463 CA ALA A 34 -13.792 -6.506 -4.231 1.00 0.00 C ATOM 464 C ALA A 34 -12.995 -5.197 -4.375 1.00 0.00 C ATOM 465 O ALA A 34 -11.797 -5.250 -4.656 1.00 0.00 O ATOM 466 CB ALA A 34 -14.119 -7.135 -5.589 1.00 0.00 C ATOM 0 H ALA A 34 -15.570 -5.542 -3.971 1.00 0.00 H new ATOM 0 HA ALA A 34 -13.152 -7.183 -3.665 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -13.196 -7.307 -6.142 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -14.632 -8.084 -5.436 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -14.762 -6.462 -6.156 1.00 0.00 H new ATOM 472 N THR A 35 -13.626 -4.033 -4.139 1.00 0.00 N ATOM 473 CA THR A 35 -13.016 -2.709 -3.885 1.00 0.00 C ATOM 474 C THR A 35 -13.968 -1.745 -3.147 1.00 0.00 C ATOM 475 O THR A 35 -14.246 -0.634 -3.603 1.00 0.00 O ATOM 476 CB THR A 35 -12.456 -2.043 -5.162 1.00 0.00 C ATOM 477 OG1 THR A 35 -13.335 -2.171 -6.272 1.00 0.00 O ATOM 478 CG2 THR A 35 -11.056 -2.546 -5.557 1.00 0.00 C ATOM 0 H THR A 35 -14.645 -3.986 -4.119 1.00 0.00 H new ATOM 0 HA THR A 35 -12.171 -2.913 -3.227 1.00 0.00 H new ATOM 0 HB THR A 35 -12.368 -0.989 -4.900 1.00 0.00 H new ATOM 0 HG1 THR A 35 -12.939 -1.734 -7.055 1.00 0.00 H new ATOM 0 HG21 THR A 35 -10.728 -2.035 -6.462 1.00 0.00 H new ATOM 0 HG22 THR A 35 -10.354 -2.340 -4.749 1.00 0.00 H new ATOM 0 HG23 THR A 35 -11.094 -3.620 -5.740 1.00 0.00 H new ATOM 486 N GLY A 36 -14.466 -2.108 -1.947 1.00 0.00 N ATOM 487 CA GLY A 36 -14.985 -1.117 -0.990 1.00 0.00 C ATOM 488 C GLY A 36 -16.370 -0.574 -1.332 1.00 0.00 C ATOM 489 O GLY A 36 -16.756 0.466 -0.802 1.00 0.00 O ATOM 0 H GLY A 36 -14.518 -3.073 -1.622 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -15.021 -1.571 0.000 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -14.285 -0.283 -0.934 1.00 0.00 H new ATOM 493 N GLY A 37 -17.075 -1.166 -2.315 1.00 0.00 N ATOM 494 CA GLY A 37 -18.309 -0.622 -2.927 1.00 0.00 C ATOM 495 C GLY A 37 -18.099 0.659 -3.768 1.00 0.00 C ATOM 496 O GLY A 37 -18.868 0.897 -4.702 1.00 0.00 O ATOM 0 H GLY A 37 -16.797 -2.061 -2.718 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -18.753 -1.389 -3.562 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -19.028 -0.408 -2.136 1.00 0.00 H new ATOM 500 N ASN A 38 -17.100 1.485 -3.452 1.00 0.00 N ATOM 501 CA ASN A 38 -16.829 2.806 -4.063 1.00 0.00 C ATOM 502 C ASN A 38 -15.342 3.270 -4.016 1.00 0.00 C ATOM 503 O ASN A 38 -15.052 4.434 -4.328 1.00 0.00 O ATOM 504 CB ASN A 38 -17.788 3.843 -3.412 1.00 0.00 C ATOM 505 CG ASN A 38 -17.412 4.343 -2.010 1.00 0.00 C ATOM 506 OD1 ASN A 38 -17.324 5.537 -1.764 1.00 0.00 O ATOM 507 ND2 ASN A 38 -17.172 3.487 -1.043 1.00 0.00 N ATOM 0 H ASN A 38 -16.420 1.248 -2.729 1.00 0.00 H new ATOM 0 HA ASN A 38 -17.021 2.716 -5.132 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -17.856 4.706 -4.074 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -18.783 3.401 -3.360 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -16.919 3.824 -0.114 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -17.238 2.485 -1.221 1.00 0.00 H new ATOM 514 N ALA A 39 -14.400 2.422 -3.582 1.00 0.00 N ATOM 515 CA ALA A 39 -13.003 2.764 -3.258 1.00 0.00 C ATOM 516 C ALA A 39 -12.795 3.939 -2.264 1.00 0.00 C ATOM 517 O ALA A 39 -11.705 4.504 -2.136 1.00 0.00 O ATOM 518 CB ALA A 39 -12.183 2.867 -4.555 1.00 0.00 C ATOM 0 H ALA A 39 -14.598 1.432 -3.440 1.00 0.00 H new ATOM 0 HA ALA A 39 -12.611 1.937 -2.666 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.151 3.120 -4.314 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -12.210 1.912 -5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -12.607 3.643 -5.193 1.00 0.00 H new ATOM 524 N GLY A 40 -13.836 4.261 -1.486 1.00 0.00 N ATOM 525 CA GLY A 40 -13.884 5.331 -0.489 1.00 0.00 C ATOM 526 C GLY A 40 -13.145 5.034 0.826 1.00 0.00 C ATOM 527 O GLY A 40 -13.282 5.810 1.777 1.00 0.00 O ATOM 0 H GLY A 40 -14.717 3.750 -1.541 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -13.461 6.235 -0.929 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -14.928 5.546 -0.260 1.00 0.00 H new ATOM 531 N TRP A 41 -12.378 3.935 0.923 1.00 0.00 N ATOM 532 CA TRP A 41 -11.562 3.581 2.090 1.00 0.00 C ATOM 533 C TRP A 41 -10.576 4.707 2.445 1.00 0.00 C ATOM 534 O TRP A 41 -10.537 5.131 3.592 1.00 0.00 O ATOM 535 CB TRP A 41 -10.867 2.217 1.892 1.00 0.00 C ATOM 536 CG TRP A 41 -9.855 2.065 0.790 1.00 0.00 C ATOM 537 CD1 TRP A 41 -8.555 2.434 0.828 1.00 0.00 C ATOM 538 CD2 TRP A 41 -10.023 1.371 -0.456 1.00 0.00 C ATOM 539 NE1 TRP A 41 -7.946 2.081 -0.354 1.00 0.00 N ATOM 540 CE2 TRP A 41 -8.839 1.528 -1.234 1.00 0.00 C ATOM 541 CE3 TRP A 41 -11.040 0.583 -1.007 1.00 0.00 C ATOM 542 CZ2 TRP A 41 -8.754 1.092 -2.560 1.00 0.00 C ATOM 543 CZ3 TRP A 41 -10.912 0.042 -2.284 1.00 0.00 C ATOM 544 CH2 TRP A 41 -9.797 0.319 -3.095 1.00 0.00 C ATOM 0 H TRP A 41 -12.309 3.251 0.169 1.00 0.00 H new ATOM 0 HA TRP A 41 -12.225 3.470 2.948 1.00 0.00 H new ATOM 0 HB2 TRP A 41 -10.373 1.961 2.829 1.00 0.00 H new ATOM 0 HB3 TRP A 41 -11.646 1.472 1.728 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -8.070 2.929 1.657 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -6.954 2.214 -0.551 1.00 0.00 H new ATOM 0 HE3 TRP A 41 -11.936 0.392 -0.435 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -7.897 1.347 -3.165 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 -11.689 -0.607 -2.661 1.00 0.00 H new ATOM 0 HH2 TRP A 41 -9.744 -0.055 -4.107 1.00 0.00 H new ATOM 555 N ASN A 42 -9.866 5.239 1.446 1.00 0.00 N ATOM 556 CA ASN A 42 -9.359 6.622 1.375 1.00 0.00 C ATOM 557 C ASN A 42 -8.901 7.068 -0.051 1.00 0.00 C ATOM 558 O ASN A 42 -8.335 8.153 -0.209 1.00 0.00 O ATOM 559 CB ASN A 42 -8.217 6.863 2.406 1.00 0.00 C ATOM 560 CG ASN A 42 -6.980 6.038 2.160 1.00 0.00 C ATOM 561 OD1 ASN A 42 -6.048 6.469 1.505 1.00 0.00 O ATOM 562 ND2 ASN A 42 -6.909 4.817 2.666 1.00 0.00 N ATOM 0 H ASN A 42 -9.614 4.694 0.622 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.216 7.246 1.629 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -7.945 7.919 2.391 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -8.593 6.645 3.406 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.079 4.246 2.506 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.684 4.447 3.216 1.00 0.00 H new ATOM 569 N LYS A 43 -9.067 6.225 -1.082 1.00 0.00 N ATOM 570 CA LYS A 43 -7.994 5.292 -1.487 1.00 0.00 C ATOM 571 C LYS A 43 -6.547 5.796 -1.514 1.00 0.00 C ATOM 572 O LYS A 43 -6.244 6.921 -1.907 1.00 0.00 O ATOM 573 CB LYS A 43 -8.361 4.597 -2.814 1.00 0.00 C ATOM 574 CG LYS A 43 -8.349 5.553 -4.019 1.00 0.00 C ATOM 575 CD LYS A 43 -8.851 4.816 -5.269 1.00 0.00 C ATOM 576 CE LYS A 43 -8.677 5.650 -6.547 1.00 0.00 C ATOM 577 NZ LYS A 43 -9.539 6.849 -6.576 1.00 0.00 N ATOM 0 H LYS A 43 -9.916 6.167 -1.644 1.00 0.00 H new ATOM 0 HA LYS A 43 -7.967 4.590 -0.654 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -7.660 3.783 -2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -9.351 4.151 -2.722 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -8.981 6.417 -3.816 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -7.340 5.929 -4.187 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.310 3.876 -5.375 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -9.904 4.566 -5.142 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.635 5.957 -6.635 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.900 5.028 -7.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.378 7.371 -7.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.537 6.561 -6.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -9.310 7.461 -5.767 1.00 0.00 H new ATOM 591 N CYS A 44 -5.633 4.886 -1.142 1.00 0.00 N ATOM 592 CA CYS A 44 -4.181 5.021 -1.144 1.00 0.00 C ATOM 593 C CYS A 44 -3.609 5.137 -2.579 1.00 0.00 C ATOM 594 O CYS A 44 -2.741 6.012 -2.827 1.00 0.00 O ATOM 595 CB CYS A 44 -3.580 3.824 -0.367 1.00 0.00 C ATOM 596 SG CYS A 44 -4.058 3.736 1.385 1.00 0.00 S ATOM 597 OXT CYS A 44 -4.026 4.338 -3.457 1.00 0.00 O ATOM 0 H CYS A 44 -5.921 3.967 -0.807 1.00 0.00 H new ATOM 0 HA CYS A 44 -3.901 5.950 -0.647 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.884 2.900 -0.859 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.493 3.876 -0.431 1.00 0.00 H new