USER MOD reduce.3.24.130724 H: found=0, std=0, add=374, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 375 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 ASN : amide:sc= -15.9! C(o=-16!,f=-16!) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 42:sc= 0.867 USER MOD Single : A 44 LYS NZ :NH3+ 153:sc= -0.447 (180deg=-1.55!) USER MOD Single : A 45 GLN : amide:sc= -0.614 K(o=-0.61,f=-3.3!) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 GLN : amide:sc=-0.000132 K(o=-0.00013,f=-1.1) USER MOD Single : A 55 CYS SG : rot 180:sc= 0 USER MOD Single : A 59 HIS : no HD1:sc= -0.496 X(o=-0.5,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 203 N VAL A 17 2.362 8.549 -0.587 1.00 0.00 N ATOM 204 CA VAL A 17 2.953 8.100 0.667 1.00 0.00 C ATOM 205 C VAL A 17 4.458 7.904 0.526 1.00 0.00 C ATOM 206 O VAL A 17 5.241 8.448 1.304 1.00 0.00 O ATOM 207 CB VAL A 17 2.317 6.782 1.148 1.00 0.00 C ATOM 208 CG1 VAL A 17 0.832 6.972 1.414 1.00 0.00 C ATOM 209 CG2 VAL A 17 2.548 5.677 0.128 1.00 0.00 C ATOM 0 HA VAL A 17 2.758 8.878 1.405 1.00 0.00 H new ATOM 0 HB VAL A 17 2.794 6.488 2.083 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.400 6.031 1.753 1.00 0.00 H new ATOM 0 HG12 VAL A 17 0.694 7.732 2.183 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.336 7.290 0.497 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.092 4.753 0.483 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.099 5.961 -0.824 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.619 5.525 -0.007 1.00 0.00 H new ATOM 219 N GLU A 18 4.856 7.122 -0.474 1.00 0.00 N ATOM 220 CA GLU A 18 6.269 6.854 -0.717 1.00 0.00 C ATOM 221 C GLU A 18 6.502 6.439 -2.167 1.00 0.00 C ATOM 222 O GLU A 18 5.580 6.051 -2.884 1.00 0.00 O ATOM 223 CB GLU A 18 6.772 5.759 0.226 1.00 0.00 C ATOM 224 CG GLU A 18 7.437 6.296 1.482 1.00 0.00 C ATOM 225 CD GLU A 18 7.257 5.378 2.676 1.00 0.00 C ATOM 226 OE1 GLU A 18 6.187 4.744 2.781 1.00 0.00 O ATOM 227 OE2 GLU A 18 8.188 5.293 3.504 1.00 0.00 O ATOM 0 H GLU A 18 4.221 6.664 -1.128 1.00 0.00 H new ATOM 0 HA GLU A 18 6.825 7.772 -0.526 1.00 0.00 H new ATOM 0 HB2 GLU A 18 5.933 5.124 0.512 1.00 0.00 H new ATOM 0 HB3 GLU A 18 7.482 5.128 -0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 18 8.501 6.436 1.293 1.00 0.00 H new ATOM 0 HG3 GLU A 18 7.023 7.277 1.717 1.00 0.00 H new ATOM 234 N PRO A 19 7.765 6.522 -2.610 1.00 0.00 N ATOM 235 CA PRO A 19 8.150 6.160 -3.977 1.00 0.00 C ATOM 236 C PRO A 19 8.058 4.658 -4.226 1.00 0.00 C ATOM 237 O PRO A 19 8.406 4.176 -5.303 1.00 0.00 O ATOM 238 CB PRO A 19 9.604 6.630 -4.072 1.00 0.00 C ATOM 239 CG PRO A 19 10.098 6.620 -2.667 1.00 0.00 C ATOM 240 CD PRO A 19 8.915 6.976 -1.809 1.00 0.00 C ATOM 0 HA PRO A 19 7.492 6.612 -4.719 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.194 5.966 -4.704 1.00 0.00 H new ATOM 0 HB3 PRO A 19 9.670 7.627 -4.508 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.493 5.640 -2.399 1.00 0.00 H new ATOM 0 HG3 PRO A 19 10.907 7.338 -2.533 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.954 6.475 -0.842 1.00 0.00 H new ATOM 0 HD3 PRO A 19 8.870 8.047 -1.611 1.00 0.00 H new ATOM 248 N ASN A 20 7.588 3.924 -3.223 1.00 0.00 N ATOM 249 CA ASN A 20 7.450 2.477 -3.335 1.00 0.00 C ATOM 250 C ASN A 20 6.132 2.105 -4.007 1.00 0.00 C ATOM 251 O ASN A 20 5.585 1.027 -3.772 1.00 0.00 O ATOM 252 CB ASN A 20 7.531 1.828 -1.951 1.00 0.00 C ATOM 253 CG ASN A 20 8.957 1.521 -1.539 1.00 0.00 C ATOM 254 OD1 ASN A 20 9.244 0.450 -1.005 1.00 0.00 O ATOM 255 ND2 ASN A 20 9.860 2.464 -1.784 1.00 0.00 N ATOM 0 H ASN A 20 7.296 4.307 -2.324 1.00 0.00 H new ATOM 0 HA ASN A 20 8.268 2.106 -3.952 1.00 0.00 H new ATOM 0 HB2 ASN A 20 7.078 2.492 -1.215 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.949 0.906 -1.950 1.00 0.00 H new ATOM 0 HD21 ASN A 20 10.836 2.315 -1.527 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.578 3.337 -2.229 1.00 0.00 H new ATOM 262 N ASP A 21 5.627 3.005 -4.844 1.00 0.00 N ATOM 263 CA ASP A 21 4.374 2.772 -5.552 1.00 0.00 C ATOM 264 C ASP A 21 4.347 1.375 -6.164 1.00 0.00 C ATOM 265 O ASP A 21 3.327 0.686 -6.122 1.00 0.00 O ATOM 266 CB ASP A 21 4.177 3.825 -6.644 1.00 0.00 C ATOM 267 CG ASP A 21 3.087 3.444 -7.626 1.00 0.00 C ATOM 268 OD1 ASP A 21 2.047 2.913 -7.182 1.00 0.00 O ATOM 269 OD2 ASP A 21 3.272 3.677 -8.838 1.00 0.00 O ATOM 0 H ASP A 21 6.066 3.903 -5.049 1.00 0.00 H new ATOM 0 HA ASP A 21 3.559 2.849 -4.832 1.00 0.00 H new ATOM 0 HB2 ASP A 21 3.928 4.781 -6.182 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.114 3.965 -7.183 1.00 0.00 H new ATOM 274 N THR A 22 5.475 0.962 -6.734 1.00 0.00 N ATOM 275 CA THR A 22 5.580 -0.351 -7.356 1.00 0.00 C ATOM 276 C THR A 22 4.742 -1.383 -6.610 1.00 0.00 C ATOM 277 O THR A 22 4.201 -2.311 -7.211 1.00 0.00 O ATOM 278 CB THR A 22 7.042 -0.834 -7.406 1.00 0.00 C ATOM 279 OG1 THR A 22 7.748 -0.151 -8.448 1.00 0.00 O ATOM 280 CG2 THR A 22 7.109 -2.335 -7.641 1.00 0.00 C ATOM 0 H THR A 22 6.329 1.519 -6.777 1.00 0.00 H new ATOM 0 HA THR A 22 5.203 -0.248 -8.374 1.00 0.00 H new ATOM 0 HB THR A 22 7.508 -0.612 -6.446 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.677 -0.462 -8.472 1.00 0.00 H new ATOM 0 HG21 THR A 22 8.151 -2.652 -7.672 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.596 -2.853 -6.831 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.628 -2.577 -8.589 1.00 0.00 H new ATOM 288 N LEU A 23 4.637 -1.214 -5.296 1.00 0.00 N ATOM 289 CA LEU A 23 3.863 -2.130 -4.467 1.00 0.00 C ATOM 290 C LEU A 23 2.370 -1.994 -4.751 1.00 0.00 C ATOM 291 O LEU A 23 1.681 -2.986 -4.986 1.00 0.00 O ATOM 292 CB LEU A 23 4.137 -1.864 -2.985 1.00 0.00 C ATOM 293 CG LEU A 23 5.457 -2.409 -2.439 1.00 0.00 C ATOM 294 CD1 LEU A 23 6.605 -2.064 -3.375 1.00 0.00 C ATOM 295 CD2 LEU A 23 5.722 -1.864 -1.043 1.00 0.00 C ATOM 0 H LEU A 23 5.078 -0.451 -4.783 1.00 0.00 H new ATOM 0 HA LEU A 23 4.169 -3.147 -4.711 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.115 -0.787 -2.820 1.00 0.00 H new ATOM 0 HB3 LEU A 23 3.321 -2.292 -2.403 1.00 0.00 H new ATOM 0 HG LEU A 23 5.381 -3.495 -2.375 1.00 0.00 H new ATOM 0 HD11 LEU A 23 7.536 -2.460 -2.970 1.00 0.00 H new ATOM 0 HD12 LEU A 23 6.420 -2.503 -4.355 1.00 0.00 H new ATOM 0 HD13 LEU A 23 6.683 -0.981 -3.472 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.666 -2.262 -0.670 1.00 0.00 H new ATOM 0 HD22 LEU A 23 5.777 -0.776 -1.082 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.913 -2.163 -0.376 1.00 0.00 H new ATOM 307 N GLU A 24 1.879 -0.759 -4.731 1.00 0.00 N ATOM 308 CA GLU A 24 0.469 -0.494 -4.989 1.00 0.00 C ATOM 309 C GLU A 24 -0.087 -1.465 -6.027 1.00 0.00 C ATOM 310 O GLU A 24 -1.245 -1.877 -5.953 1.00 0.00 O ATOM 311 CB GLU A 24 0.277 0.946 -5.468 1.00 0.00 C ATOM 312 CG GLU A 24 -1.148 1.262 -5.893 1.00 0.00 C ATOM 313 CD GLU A 24 -1.423 0.884 -7.335 1.00 0.00 C ATOM 314 OE1 GLU A 24 -0.592 1.216 -8.206 1.00 0.00 O ATOM 315 OE2 GLU A 24 -2.472 0.255 -7.593 1.00 0.00 O ATOM 0 H GLU A 24 2.437 0.073 -4.539 1.00 0.00 H new ATOM 0 HA GLU A 24 -0.077 -0.635 -4.056 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.568 1.628 -4.669 1.00 0.00 H new ATOM 0 HB3 GLU A 24 0.947 1.133 -6.307 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.843 0.731 -5.243 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.336 2.327 -5.758 1.00 0.00 H new ATOM 322 N LYS A 25 0.748 -1.828 -6.995 1.00 0.00 N ATOM 323 CA LYS A 25 0.343 -2.751 -8.049 1.00 0.00 C ATOM 324 C LYS A 25 0.333 -4.188 -7.538 1.00 0.00 C ATOM 325 O LYS A 25 -0.723 -4.813 -7.435 1.00 0.00 O ATOM 326 CB LYS A 25 1.285 -2.632 -9.249 1.00 0.00 C ATOM 327 CG LYS A 25 0.915 -3.544 -10.406 1.00 0.00 C ATOM 328 CD LYS A 25 1.533 -3.069 -11.710 1.00 0.00 C ATOM 329 CE LYS A 25 1.345 -4.092 -12.821 1.00 0.00 C ATOM 330 NZ LYS A 25 2.330 -3.902 -13.922 1.00 0.00 N ATOM 0 H LYS A 25 1.710 -1.497 -7.071 1.00 0.00 H new ATOM 0 HA LYS A 25 -0.668 -2.487 -8.361 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.287 -1.599 -9.598 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.301 -2.862 -8.927 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.250 -4.559 -10.192 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.170 -3.581 -10.509 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.080 -2.122 -12.005 1.00 0.00 H new ATOM 0 HD3 LYS A 25 2.597 -2.881 -11.563 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.448 -5.097 -12.411 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.334 -4.013 -13.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.169 -4.618 -14.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.215 -2.953 -14.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.294 -4.003 -13.546 1.00 0.00 H new ATOM 344 N VAL A 26 1.514 -4.707 -7.219 1.00 0.00 N ATOM 345 CA VAL A 26 1.640 -6.070 -6.717 1.00 0.00 C ATOM 346 C VAL A 26 0.573 -6.371 -5.671 1.00 0.00 C ATOM 347 O VAL A 26 0.036 -7.478 -5.617 1.00 0.00 O ATOM 348 CB VAL A 26 3.030 -6.315 -6.101 1.00 0.00 C ATOM 349 CG1 VAL A 26 3.014 -6.017 -4.610 1.00 0.00 C ATOM 350 CG2 VAL A 26 3.484 -7.744 -6.363 1.00 0.00 C ATOM 0 H VAL A 26 2.398 -4.204 -7.299 1.00 0.00 H new ATOM 0 HA VAL A 26 1.506 -6.735 -7.570 1.00 0.00 H new ATOM 0 HB VAL A 26 3.742 -5.639 -6.574 1.00 0.00 H new ATOM 0 HG11 VAL A 26 4.005 -6.196 -4.193 1.00 0.00 H new ATOM 0 HG12 VAL A 26 2.736 -4.975 -4.450 1.00 0.00 H new ATOM 0 HG13 VAL A 26 2.290 -6.666 -4.117 1.00 0.00 H new ATOM 0 HG21 VAL A 26 4.468 -7.900 -5.921 1.00 0.00 H new ATOM 0 HG22 VAL A 26 2.772 -8.439 -5.918 1.00 0.00 H new ATOM 0 HG23 VAL A 26 3.537 -7.918 -7.438 1.00 0.00 H new ATOM 360 N PHE A 27 0.269 -5.379 -4.841 1.00 0.00 N ATOM 361 CA PHE A 27 -0.734 -5.537 -3.795 1.00 0.00 C ATOM 362 C PHE A 27 -2.028 -6.111 -4.365 1.00 0.00 C ATOM 363 O PHE A 27 -2.610 -7.038 -3.802 1.00 0.00 O ATOM 364 CB PHE A 27 -1.014 -4.193 -3.119 1.00 0.00 C ATOM 365 CG PHE A 27 -2.257 -4.192 -2.276 1.00 0.00 C ATOM 366 CD1 PHE A 27 -3.501 -3.998 -2.853 1.00 0.00 C ATOM 367 CD2 PHE A 27 -2.181 -4.387 -0.906 1.00 0.00 C ATOM 368 CE1 PHE A 27 -4.646 -3.996 -2.080 1.00 0.00 C ATOM 369 CE2 PHE A 27 -3.323 -4.387 -0.128 1.00 0.00 C ATOM 370 CZ PHE A 27 -4.557 -4.192 -0.715 1.00 0.00 C ATOM 0 H PHE A 27 0.703 -4.457 -4.873 1.00 0.00 H new ATOM 0 HA PHE A 27 -0.343 -6.234 -3.054 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -0.161 -3.925 -2.495 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -1.103 -3.422 -3.885 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -3.577 -3.847 -3.920 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -1.218 -4.541 -0.441 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -5.610 -3.841 -2.542 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -3.250 -4.539 0.939 1.00 0.00 H new ATOM 0 HZ PHE A 27 -5.451 -4.193 -0.109 1.00 0.00 H new ATOM 380 N VAL A 28 -2.474 -5.552 -5.485 1.00 0.00 N ATOM 381 CA VAL A 28 -3.698 -6.007 -6.133 1.00 0.00 C ATOM 382 C VAL A 28 -3.389 -6.794 -7.402 1.00 0.00 C ATOM 383 O VAL A 28 -4.292 -7.152 -8.158 1.00 0.00 O ATOM 384 CB VAL A 28 -4.619 -4.825 -6.487 1.00 0.00 C ATOM 385 CG1 VAL A 28 -3.872 -3.797 -7.322 1.00 0.00 C ATOM 386 CG2 VAL A 28 -5.860 -5.316 -7.216 1.00 0.00 C ATOM 0 H VAL A 28 -2.005 -4.782 -5.963 1.00 0.00 H new ATOM 0 HA VAL A 28 -4.209 -6.656 -5.422 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.936 -4.345 -5.561 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -4.539 -2.969 -7.562 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -3.017 -3.422 -6.759 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -3.523 -4.261 -8.244 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -6.499 -4.467 -7.458 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -5.566 -5.823 -8.135 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -6.406 -6.011 -6.578 1.00 0.00 H new ATOM 396 N SER A 29 -2.106 -7.060 -7.629 1.00 0.00 N ATOM 397 CA SER A 29 -1.677 -7.801 -8.808 1.00 0.00 C ATOM 398 C SER A 29 -1.358 -9.250 -8.453 1.00 0.00 C ATOM 399 O SER A 29 -1.813 -10.180 -9.119 1.00 0.00 O ATOM 400 CB SER A 29 -0.450 -7.137 -9.436 1.00 0.00 C ATOM 401 OG SER A 29 -0.429 -7.329 -10.840 1.00 0.00 O ATOM 0 H SER A 29 -1.346 -6.773 -7.012 1.00 0.00 H new ATOM 0 HA SER A 29 -2.495 -7.793 -9.529 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.455 -6.070 -9.212 1.00 0.00 H new ATOM 0 HB3 SER A 29 0.457 -7.551 -8.996 1.00 0.00 H new ATOM 0 HG SER A 29 0.364 -6.894 -11.218 1.00 0.00 H new ATOM 407 N VAL A 30 -0.572 -9.435 -7.397 1.00 0.00 N ATOM 408 CA VAL A 30 -0.192 -10.769 -6.950 1.00 0.00 C ATOM 409 C VAL A 30 -0.893 -11.133 -5.646 1.00 0.00 C ATOM 410 O VAL A 30 -1.390 -12.249 -5.485 1.00 0.00 O ATOM 411 CB VAL A 30 1.331 -10.882 -6.749 1.00 0.00 C ATOM 412 CG1 VAL A 30 2.071 -10.320 -7.954 1.00 0.00 C ATOM 413 CG2 VAL A 30 1.754 -10.169 -5.474 1.00 0.00 C ATOM 0 H VAL A 30 -0.186 -8.677 -6.835 1.00 0.00 H new ATOM 0 HA VAL A 30 -0.501 -11.463 -7.732 1.00 0.00 H new ATOM 0 HB VAL A 30 1.590 -11.936 -6.652 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.146 -10.408 -7.795 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.790 -10.879 -8.847 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.808 -9.270 -8.085 1.00 0.00 H new ATOM 0 HG21 VAL A 30 2.833 -10.259 -5.348 1.00 0.00 H new ATOM 0 HG22 VAL A 30 1.483 -9.115 -5.539 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.250 -10.621 -4.620 1.00 0.00 H new ATOM 423 N THR A 31 -0.931 -10.184 -4.716 1.00 0.00 N ATOM 424 CA THR A 31 -1.571 -10.404 -3.426 1.00 0.00 C ATOM 425 C THR A 31 -1.583 -9.128 -2.593 1.00 0.00 C ATOM 426 O THR A 31 -0.627 -8.351 -2.614 1.00 0.00 O ATOM 427 CB THR A 31 -0.863 -11.517 -2.629 1.00 0.00 C ATOM 428 OG1 THR A 31 -1.569 -11.772 -1.410 1.00 0.00 O ATOM 429 CG2 THR A 31 0.574 -11.127 -2.317 1.00 0.00 C ATOM 0 H THR A 31 -0.526 -9.255 -4.833 1.00 0.00 H new ATOM 0 HA THR A 31 -2.597 -10.710 -3.631 1.00 0.00 H new ATOM 0 HB THR A 31 -0.854 -12.421 -3.238 1.00 0.00 H new ATOM 0 HG1 THR A 31 -1.114 -12.482 -0.910 1.00 0.00 H new ATOM 0 HG21 THR A 31 1.054 -11.927 -1.754 1.00 0.00 H new ATOM 0 HG22 THR A 31 1.117 -10.962 -3.248 1.00 0.00 H new ATOM 0 HG23 THR A 31 0.582 -10.212 -1.725 1.00 0.00 H new ATOM 437 N LYS A 32 -2.670 -8.915 -1.859 1.00 0.00 N ATOM 438 CA LYS A 32 -2.806 -7.733 -1.016 1.00 0.00 C ATOM 439 C LYS A 32 -1.963 -7.866 0.248 1.00 0.00 C ATOM 440 O LYS A 32 -1.382 -6.891 0.724 1.00 0.00 O ATOM 441 CB LYS A 32 -4.274 -7.514 -0.642 1.00 0.00 C ATOM 442 CG LYS A 32 -5.186 -7.331 -1.843 1.00 0.00 C ATOM 443 CD LYS A 32 -6.626 -7.096 -1.418 1.00 0.00 C ATOM 444 CE LYS A 32 -7.496 -6.691 -2.598 1.00 0.00 C ATOM 445 NZ LYS A 32 -7.941 -7.871 -3.389 1.00 0.00 N ATOM 0 H LYS A 32 -3.471 -9.546 -1.831 1.00 0.00 H new ATOM 0 HA LYS A 32 -2.449 -6.872 -1.581 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -4.623 -8.366 -0.058 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -4.350 -6.636 -0.001 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -4.839 -6.487 -2.439 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -5.133 -8.214 -2.479 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -7.025 -8.003 -0.965 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -6.659 -6.317 -0.656 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.368 -6.146 -2.236 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -6.940 -6.010 -3.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.531 -7.553 -4.184 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -7.110 -8.377 -3.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.493 -8.508 -2.781 1.00 0.00 H new ATOM 459 N TYR A 33 -1.900 -9.079 0.786 1.00 0.00 N ATOM 460 CA TYR A 33 -1.128 -9.339 1.996 1.00 0.00 C ATOM 461 C TYR A 33 0.024 -10.298 1.712 1.00 0.00 C ATOM 462 O TYR A 33 -0.053 -11.498 1.978 1.00 0.00 O ATOM 463 CB TYR A 33 -2.031 -9.917 3.087 1.00 0.00 C ATOM 464 CG TYR A 33 -2.720 -8.864 3.924 1.00 0.00 C ATOM 465 CD1 TYR A 33 -3.840 -8.193 3.448 1.00 0.00 C ATOM 466 CD2 TYR A 33 -2.252 -8.540 5.192 1.00 0.00 C ATOM 467 CE1 TYR A 33 -4.472 -7.229 4.210 1.00 0.00 C ATOM 468 CE2 TYR A 33 -2.879 -7.578 5.961 1.00 0.00 C ATOM 469 CZ TYR A 33 -3.988 -6.925 5.465 1.00 0.00 C ATOM 470 OH TYR A 33 -4.616 -5.967 6.227 1.00 0.00 O ATOM 0 H TYR A 33 -2.374 -9.897 0.404 1.00 0.00 H new ATOM 0 HA TYR A 33 -0.712 -8.393 2.342 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.786 -10.552 2.623 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.435 -10.555 3.740 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -4.223 -8.429 2.466 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.383 -9.049 5.583 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -5.341 -6.716 3.825 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.503 -7.339 6.945 1.00 0.00 H new ATOM 0 HH TYR A 33 -4.151 -5.874 7.084 1.00 0.00 H new ATOM 480 N PRO A 34 1.119 -9.758 1.158 1.00 0.00 N ATOM 481 CA PRO A 34 2.310 -10.546 0.826 1.00 0.00 C ATOM 482 C PRO A 34 3.054 -11.023 2.068 1.00 0.00 C ATOM 483 O PRO A 34 2.741 -10.614 3.186 1.00 0.00 O ATOM 484 CB PRO A 34 3.173 -9.566 0.028 1.00 0.00 C ATOM 485 CG PRO A 34 2.745 -8.217 0.495 1.00 0.00 C ATOM 486 CD PRO A 34 1.280 -8.335 0.813 1.00 0.00 C ATOM 0 HA PRO A 34 2.058 -11.455 0.280 1.00 0.00 H new ATOM 0 HB2 PRO A 34 4.234 -9.731 0.214 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.015 -9.682 -1.044 1.00 0.00 H new ATOM 0 HG2 PRO A 34 3.312 -7.910 1.374 1.00 0.00 H new ATOM 0 HG3 PRO A 34 2.918 -7.465 -0.274 1.00 0.00 H new ATOM 0 HD2 PRO A 34 0.995 -7.686 1.641 1.00 0.00 H new ATOM 0 HD3 PRO A 34 0.660 -8.055 -0.039 1.00 0.00 H new ATOM 494 N ASP A 35 4.040 -11.889 1.865 1.00 0.00 N ATOM 495 CA ASP A 35 4.831 -12.421 2.969 1.00 0.00 C ATOM 496 C ASP A 35 6.318 -12.166 2.744 1.00 0.00 C ATOM 497 O ASP A 35 6.738 -11.815 1.642 1.00 0.00 O ATOM 498 CB ASP A 35 4.577 -13.920 3.131 1.00 0.00 C ATOM 499 CG ASP A 35 3.099 -14.254 3.182 1.00 0.00 C ATOM 500 OD1 ASP A 35 2.370 -13.871 2.243 1.00 0.00 O ATOM 501 OD2 ASP A 35 2.670 -14.900 4.161 1.00 0.00 O ATOM 0 H ASP A 35 4.311 -12.238 0.946 1.00 0.00 H new ATOM 0 HA ASP A 35 4.527 -11.908 3.882 1.00 0.00 H new ATOM 0 HB2 ASP A 35 5.039 -14.456 2.302 1.00 0.00 H new ATOM 0 HB3 ASP A 35 5.058 -14.270 4.044 1.00 0.00 H new ATOM 506 N GLU A 36 7.110 -12.344 3.798 1.00 0.00 N ATOM 507 CA GLU A 36 8.550 -12.131 3.715 1.00 0.00 C ATOM 508 C GLU A 36 9.091 -12.591 2.364 1.00 0.00 C ATOM 509 O GLU A 36 9.859 -11.880 1.715 1.00 0.00 O ATOM 510 CB GLU A 36 9.264 -12.878 4.843 1.00 0.00 C ATOM 511 CG GLU A 36 10.643 -12.325 5.162 1.00 0.00 C ATOM 512 CD GLU A 36 11.133 -12.738 6.537 1.00 0.00 C ATOM 513 OE1 GLU A 36 11.454 -13.931 6.719 1.00 0.00 O ATOM 514 OE2 GLU A 36 11.197 -11.867 7.430 1.00 0.00 O ATOM 0 H GLU A 36 6.779 -12.635 4.718 1.00 0.00 H new ATOM 0 HA GLU A 36 8.740 -11.063 3.819 1.00 0.00 H new ATOM 0 HB2 GLU A 36 8.648 -12.836 5.742 1.00 0.00 H new ATOM 0 HB3 GLU A 36 9.358 -13.929 4.569 1.00 0.00 H new ATOM 0 HG2 GLU A 36 11.352 -12.670 4.409 1.00 0.00 H new ATOM 0 HG3 GLU A 36 10.617 -11.237 5.101 1.00 0.00 H new ATOM 521 N LYS A 37 8.685 -13.785 1.946 1.00 0.00 N ATOM 522 CA LYS A 37 9.127 -14.341 0.673 1.00 0.00 C ATOM 523 C LYS A 37 9.154 -13.267 -0.410 1.00 0.00 C ATOM 524 O LYS A 37 10.174 -13.059 -1.067 1.00 0.00 O ATOM 525 CB LYS A 37 8.207 -15.487 0.247 1.00 0.00 C ATOM 526 CG LYS A 37 8.550 -16.816 0.898 1.00 0.00 C ATOM 527 CD LYS A 37 7.400 -17.804 0.788 1.00 0.00 C ATOM 528 CE LYS A 37 6.276 -17.461 1.754 1.00 0.00 C ATOM 529 NZ LYS A 37 5.223 -18.513 1.775 1.00 0.00 N ATOM 0 H LYS A 37 8.050 -14.387 2.471 1.00 0.00 H new ATOM 0 HA LYS A 37 10.139 -14.725 0.804 1.00 0.00 H new ATOM 0 HB2 LYS A 37 7.178 -15.226 0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 37 8.257 -15.599 -0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.438 -17.236 0.425 1.00 0.00 H new ATOM 0 HG3 LYS A 37 8.794 -16.656 1.948 1.00 0.00 H new ATOM 0 HD2 LYS A 37 7.017 -17.805 -0.232 1.00 0.00 H new ATOM 0 HD3 LYS A 37 7.763 -18.811 0.993 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.684 -17.336 2.757 1.00 0.00 H new ATOM 0 HE3 LYS A 37 5.831 -16.507 1.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 4.475 -18.242 2.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 4.815 -18.615 0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 5.642 -19.418 2.071 1.00 0.00 H new ATOM 543 N ARG A 38 8.026 -12.587 -0.591 1.00 0.00 N ATOM 544 CA ARG A 38 7.921 -11.535 -1.594 1.00 0.00 C ATOM 545 C ARG A 38 8.798 -10.342 -1.225 1.00 0.00 C ATOM 546 O ARG A 38 9.553 -9.833 -2.054 1.00 0.00 O ATOM 547 CB ARG A 38 6.466 -11.085 -1.742 1.00 0.00 C ATOM 548 CG ARG A 38 6.199 -10.294 -3.012 1.00 0.00 C ATOM 549 CD ARG A 38 4.754 -10.439 -3.464 1.00 0.00 C ATOM 550 NE ARG A 38 4.540 -11.663 -4.232 1.00 0.00 N ATOM 551 CZ ARG A 38 5.089 -11.891 -5.420 1.00 0.00 C ATOM 552 NH1 ARG A 38 5.881 -10.983 -5.973 1.00 0.00 N ATOM 553 NH2 ARG A 38 4.847 -13.030 -6.056 1.00 0.00 N ATOM 0 H ARG A 38 7.172 -12.746 -0.056 1.00 0.00 H new ATOM 0 HA ARG A 38 8.268 -11.939 -2.545 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.820 -11.963 -1.728 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.194 -10.475 -0.880 1.00 0.00 H new ATOM 0 HG2 ARG A 38 6.424 -9.241 -2.841 1.00 0.00 H new ATOM 0 HG3 ARG A 38 6.865 -10.638 -3.803 1.00 0.00 H new ATOM 0 HD2 ARG A 38 4.100 -10.439 -2.592 1.00 0.00 H new ATOM 0 HD3 ARG A 38 4.476 -9.577 -4.071 1.00 0.00 H new ATOM 0 HE ARG A 38 3.936 -12.382 -3.834 1.00 0.00 H new ATOM 0 HH11 ARG A 38 6.070 -10.107 -5.486 1.00 0.00 H new ATOM 0 HH12 ARG A 38 6.301 -11.161 -6.885 1.00 0.00 H new ATOM 0 HH21 ARG A 38 4.239 -13.731 -5.633 1.00 0.00 H new ATOM 0 HH22 ARG A 38 5.269 -13.204 -6.968 1.00 0.00 H new ATOM 567 N LEU A 39 8.693 -9.901 0.024 1.00 0.00 N ATOM 568 CA LEU A 39 9.476 -8.768 0.504 1.00 0.00 C ATOM 569 C LEU A 39 10.942 -8.914 0.111 1.00 0.00 C ATOM 570 O LEU A 39 11.617 -7.930 -0.193 1.00 0.00 O ATOM 571 CB LEU A 39 9.353 -8.644 2.023 1.00 0.00 C ATOM 572 CG LEU A 39 8.123 -7.897 2.539 1.00 0.00 C ATOM 573 CD1 LEU A 39 8.098 -6.475 1.999 1.00 0.00 C ATOM 574 CD2 LEU A 39 6.849 -8.637 2.156 1.00 0.00 C ATOM 0 H LEU A 39 8.073 -10.311 0.723 1.00 0.00 H new ATOM 0 HA LEU A 39 9.083 -7.864 0.039 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.350 -9.647 2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 39 10.243 -8.140 2.399 1.00 0.00 H new ATOM 0 HG LEU A 39 8.179 -7.851 3.627 1.00 0.00 H new ATOM 0 HD11 LEU A 39 7.216 -5.958 2.376 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.995 -5.947 2.323 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.066 -6.500 0.910 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.984 -8.091 2.532 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.786 -8.715 1.071 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.864 -9.636 2.591 1.00 0.00 H new ATOM 586 N LYS A 40 11.431 -10.150 0.117 1.00 0.00 N ATOM 587 CA LYS A 40 12.816 -10.427 -0.242 1.00 0.00 C ATOM 588 C LYS A 40 13.192 -9.728 -1.544 1.00 0.00 C ATOM 589 O LYS A 40 14.306 -9.229 -1.693 1.00 0.00 O ATOM 590 CB LYS A 40 13.037 -11.936 -0.379 1.00 0.00 C ATOM 591 CG LYS A 40 12.907 -12.691 0.933 1.00 0.00 C ATOM 592 CD LYS A 40 14.164 -12.563 1.777 1.00 0.00 C ATOM 593 CE LYS A 40 15.256 -13.508 1.297 1.00 0.00 C ATOM 594 NZ LYS A 40 16.175 -13.899 2.401 1.00 0.00 N ATOM 0 H LYS A 40 10.887 -10.976 0.367 1.00 0.00 H new ATOM 0 HA LYS A 40 13.454 -10.042 0.553 1.00 0.00 H new ATOM 0 HB2 LYS A 40 12.317 -12.337 -1.092 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.029 -12.113 -0.794 1.00 0.00 H new ATOM 0 HG2 LYS A 40 12.052 -12.308 1.491 1.00 0.00 H new ATOM 0 HG3 LYS A 40 12.710 -13.744 0.730 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.527 -11.536 1.738 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.927 -12.778 2.819 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.801 -14.401 0.869 1.00 0.00 H new ATOM 0 HE3 LYS A 40 15.827 -13.029 0.501 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 16.905 -14.543 2.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.629 -13.049 2.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 15.635 -14.379 3.149 1.00 0.00 H new ATOM 608 N GLY A 41 12.253 -9.694 -2.485 1.00 0.00 N ATOM 609 CA GLY A 41 12.504 -9.052 -3.762 1.00 0.00 C ATOM 610 C GLY A 41 12.467 -7.539 -3.667 1.00 0.00 C ATOM 611 O GLY A 41 13.475 -6.870 -3.899 1.00 0.00 O ATOM 0 H GLY A 41 11.323 -10.100 -2.385 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.478 -9.366 -4.138 1.00 0.00 H new ATOM 0 HA3 GLY A 41 11.760 -9.386 -4.486 1.00 0.00 H new ATOM 615 N LEU A 42 11.302 -6.998 -3.328 1.00 0.00 N ATOM 616 CA LEU A 42 11.136 -5.554 -3.205 1.00 0.00 C ATOM 617 C LEU A 42 12.282 -4.940 -2.407 1.00 0.00 C ATOM 618 O LEU A 42 12.717 -3.823 -2.684 1.00 0.00 O ATOM 619 CB LEU A 42 9.801 -5.229 -2.534 1.00 0.00 C ATOM 620 CG LEU A 42 8.552 -5.421 -3.396 1.00 0.00 C ATOM 621 CD1 LEU A 42 7.302 -5.431 -2.530 1.00 0.00 C ATOM 622 CD2 LEU A 42 8.462 -4.332 -4.455 1.00 0.00 C ATOM 0 H LEU A 42 10.458 -7.537 -3.133 1.00 0.00 H new ATOM 0 HA LEU A 42 11.145 -5.126 -4.207 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.703 -5.851 -1.644 1.00 0.00 H new ATOM 0 HB3 LEU A 42 9.829 -4.193 -2.197 1.00 0.00 H new ATOM 0 HG LEU A 42 8.627 -6.384 -3.900 1.00 0.00 H new ATOM 0 HD11 LEU A 42 6.424 -5.569 -3.161 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.364 -6.248 -1.811 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.221 -4.484 -1.997 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.567 -4.485 -5.059 1.00 0.00 H new ATOM 0 HD22 LEU A 42 8.411 -3.357 -3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 42 9.343 -4.373 -5.095 1.00 0.00 H new ATOM 634 N SER A 43 12.768 -5.680 -1.415 1.00 0.00 N ATOM 635 CA SER A 43 13.862 -5.208 -0.575 1.00 0.00 C ATOM 636 C SER A 43 15.011 -4.676 -1.427 1.00 0.00 C ATOM 637 O SER A 43 15.555 -3.605 -1.157 1.00 0.00 O ATOM 638 CB SER A 43 14.363 -6.337 0.328 1.00 0.00 C ATOM 639 OG SER A 43 15.554 -5.963 1.000 1.00 0.00 O ATOM 0 H SER A 43 12.421 -6.608 -1.174 1.00 0.00 H new ATOM 0 HA SER A 43 13.486 -4.395 0.046 1.00 0.00 H new ATOM 0 HB2 SER A 43 13.594 -6.591 1.058 1.00 0.00 H new ATOM 0 HB3 SER A 43 14.544 -7.231 -0.269 1.00 0.00 H new ATOM 0 HG SER A 43 15.478 -5.036 1.310 1.00 0.00 H new ATOM 645 N LYS A 44 15.374 -5.432 -2.457 1.00 0.00 N ATOM 646 CA LYS A 44 16.456 -5.038 -3.352 1.00 0.00 C ATOM 647 C LYS A 44 15.967 -4.032 -4.388 1.00 0.00 C ATOM 648 O LYS A 44 16.591 -2.993 -4.600 1.00 0.00 O ATOM 649 CB LYS A 44 17.038 -6.267 -4.053 1.00 0.00 C ATOM 650 CG LYS A 44 17.914 -7.123 -3.155 1.00 0.00 C ATOM 651 CD LYS A 44 19.367 -6.681 -3.206 1.00 0.00 C ATOM 652 CE LYS A 44 19.666 -5.626 -2.152 1.00 0.00 C ATOM 653 NZ LYS A 44 19.148 -6.018 -0.812 1.00 0.00 N ATOM 0 H LYS A 44 14.935 -6.322 -2.693 1.00 0.00 H new ATOM 0 HA LYS A 44 17.235 -4.566 -2.754 1.00 0.00 H new ATOM 0 HB2 LYS A 44 16.220 -6.877 -4.437 1.00 0.00 H new ATOM 0 HB3 LYS A 44 17.623 -5.941 -4.913 1.00 0.00 H new ATOM 0 HG2 LYS A 44 17.551 -7.065 -2.129 1.00 0.00 H new ATOM 0 HG3 LYS A 44 17.839 -8.167 -3.461 1.00 0.00 H new ATOM 0 HD2 LYS A 44 20.016 -7.543 -3.054 1.00 0.00 H new ATOM 0 HD3 LYS A 44 19.593 -6.283 -4.195 1.00 0.00 H new ATOM 0 HE2 LYS A 44 20.743 -5.467 -2.093 1.00 0.00 H new ATOM 0 HE3 LYS A 44 19.220 -4.678 -2.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 19.721 -5.565 -0.072 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 18.158 -5.712 -0.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 19.202 -7.051 -0.707 1.00 0.00 H new ATOM 667 N GLN A 45 14.846 -4.347 -5.029 1.00 0.00 N ATOM 668 CA GLN A 45 14.274 -3.470 -6.043 1.00 0.00 C ATOM 669 C GLN A 45 14.280 -2.019 -5.573 1.00 0.00 C ATOM 670 O GLN A 45 14.822 -1.140 -6.245 1.00 0.00 O ATOM 671 CB GLN A 45 12.845 -3.904 -6.376 1.00 0.00 C ATOM 672 CG GLN A 45 12.270 -3.213 -7.602 1.00 0.00 C ATOM 673 CD GLN A 45 10.965 -3.832 -8.062 1.00 0.00 C ATOM 674 OE1 GLN A 45 10.167 -4.302 -7.250 1.00 0.00 O ATOM 675 NE2 GLN A 45 10.740 -3.837 -9.371 1.00 0.00 N ATOM 0 H GLN A 45 14.316 -5.203 -4.864 1.00 0.00 H new ATOM 0 HA GLN A 45 14.888 -3.545 -6.941 1.00 0.00 H new ATOM 0 HB2 GLN A 45 12.829 -4.982 -6.536 1.00 0.00 H new ATOM 0 HB3 GLN A 45 12.203 -3.700 -5.519 1.00 0.00 H new ATOM 0 HG2 GLN A 45 12.109 -2.159 -7.378 1.00 0.00 H new ATOM 0 HG3 GLN A 45 12.996 -3.259 -8.414 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.428 -3.437 -10.008 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.879 -4.241 -9.739 1.00 0.00 H new ATOM 684 N LEU A 46 13.674 -1.774 -4.416 1.00 0.00 N ATOM 685 CA LEU A 46 13.609 -0.429 -3.856 1.00 0.00 C ATOM 686 C LEU A 46 14.627 -0.257 -2.733 1.00 0.00 C ATOM 687 O LEU A 46 14.468 0.600 -1.864 1.00 0.00 O ATOM 688 CB LEU A 46 12.201 -0.141 -3.332 1.00 0.00 C ATOM 689 CG LEU A 46 11.063 -0.304 -4.340 1.00 0.00 C ATOM 690 CD1 LEU A 46 9.779 -0.713 -3.635 1.00 0.00 C ATOM 691 CD2 LEU A 46 10.856 0.984 -5.123 1.00 0.00 C ATOM 0 H LEU A 46 13.221 -2.490 -3.848 1.00 0.00 H new ATOM 0 HA LEU A 46 13.847 0.280 -4.649 1.00 0.00 H new ATOM 0 HB2 LEU A 46 12.008 -0.801 -2.486 1.00 0.00 H new ATOM 0 HB3 LEU A 46 12.179 0.880 -2.951 1.00 0.00 H new ATOM 0 HG LEU A 46 11.335 -1.093 -5.041 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.981 -0.824 -4.369 1.00 0.00 H new ATOM 0 HD12 LEU A 46 9.933 -1.661 -3.120 1.00 0.00 H new ATOM 0 HD13 LEU A 46 9.502 0.053 -2.910 1.00 0.00 H new ATOM 0 HD21 LEU A 46 10.042 0.850 -5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 46 10.606 1.792 -4.435 1.00 0.00 H new ATOM 0 HD23 LEU A 46 11.771 1.234 -5.660 1.00 0.00 H new ATOM 703 N ASP A 47 15.673 -1.076 -2.760 1.00 0.00 N ATOM 704 CA ASP A 47 16.719 -1.012 -1.746 1.00 0.00 C ATOM 705 C ASP A 47 16.135 -0.652 -0.384 1.00 0.00 C ATOM 706 O ASP A 47 16.650 0.225 0.311 1.00 0.00 O ATOM 707 CB ASP A 47 17.784 0.010 -2.145 1.00 0.00 C ATOM 708 CG ASP A 47 19.124 -0.263 -1.490 1.00 0.00 C ATOM 709 OD1 ASP A 47 19.475 -1.451 -1.330 1.00 0.00 O ATOM 710 OD2 ASP A 47 19.822 0.711 -1.139 1.00 0.00 O ATOM 0 H ASP A 47 15.819 -1.791 -3.472 1.00 0.00 H new ATOM 0 HA ASP A 47 17.181 -1.997 -1.674 1.00 0.00 H new ATOM 0 HB2 ASP A 47 17.904 0.001 -3.228 1.00 0.00 H new ATOM 0 HB3 ASP A 47 17.446 1.009 -1.870 1.00 0.00 H new ATOM 715 N TRP A 48 15.058 -1.332 -0.009 1.00 0.00 N ATOM 716 CA TRP A 48 14.403 -1.082 1.270 1.00 0.00 C ATOM 717 C TRP A 48 14.591 -2.262 2.217 1.00 0.00 C ATOM 718 O TRP A 48 15.238 -3.251 1.871 1.00 0.00 O ATOM 719 CB TRP A 48 12.912 -0.814 1.059 1.00 0.00 C ATOM 720 CG TRP A 48 12.596 0.633 0.829 1.00 0.00 C ATOM 721 CD1 TRP A 48 13.462 1.606 0.419 1.00 0.00 C ATOM 722 CD2 TRP A 48 11.325 1.270 0.998 1.00 0.00 C ATOM 723 NE1 TRP A 48 12.806 2.810 0.323 1.00 0.00 N ATOM 724 CE2 TRP A 48 11.494 2.630 0.672 1.00 0.00 C ATOM 725 CE3 TRP A 48 10.060 0.824 1.390 1.00 0.00 C ATOM 726 CZ2 TRP A 48 10.445 3.544 0.728 1.00 0.00 C ATOM 727 CZ3 TRP A 48 9.021 1.732 1.446 1.00 0.00 C ATOM 728 CH2 TRP A 48 9.218 3.080 1.116 1.00 0.00 C ATOM 0 H TRP A 48 14.620 -2.061 -0.572 1.00 0.00 H new ATOM 0 HA TRP A 48 14.863 -0.202 1.720 1.00 0.00 H new ATOM 0 HB2 TRP A 48 12.563 -1.395 0.205 1.00 0.00 H new ATOM 0 HB3 TRP A 48 12.360 -1.165 1.931 1.00 0.00 H new ATOM 0 HD1 TRP A 48 14.509 1.452 0.202 1.00 0.00 H new ATOM 0 HE1 TRP A 48 13.228 3.694 0.038 1.00 0.00 H new ATOM 0 HE3 TRP A 48 9.898 -0.213 1.645 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 10.595 4.583 0.474 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 8.040 1.398 1.749 1.00 0.00 H new ATOM 0 HH2 TRP A 48 8.385 3.765 1.169 1.00 0.00 H new ATOM 739 N SER A 49 14.021 -2.152 3.413 1.00 0.00 N ATOM 740 CA SER A 49 14.129 -3.209 4.411 1.00 0.00 C ATOM 741 C SER A 49 12.807 -3.956 4.557 1.00 0.00 C ATOM 742 O SER A 49 11.745 -3.344 4.680 1.00 0.00 O ATOM 743 CB SER A 49 14.549 -2.624 5.761 1.00 0.00 C ATOM 744 OG SER A 49 15.818 -2.000 5.674 1.00 0.00 O ATOM 0 H SER A 49 13.480 -1.341 3.714 1.00 0.00 H new ATOM 0 HA SER A 49 14.890 -3.914 4.076 1.00 0.00 H new ATOM 0 HB2 SER A 49 13.806 -1.899 6.094 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.580 -3.415 6.510 1.00 0.00 H new ATOM 0 HG SER A 49 16.063 -1.633 6.549 1.00 0.00 H new ATOM 750 N VAL A 50 12.879 -5.283 4.543 1.00 0.00 N ATOM 751 CA VAL A 50 11.689 -6.115 4.674 1.00 0.00 C ATOM 752 C VAL A 50 10.689 -5.495 5.643 1.00 0.00 C ATOM 753 O VAL A 50 9.477 -5.610 5.459 1.00 0.00 O ATOM 754 CB VAL A 50 12.046 -7.533 5.160 1.00 0.00 C ATOM 755 CG1 VAL A 50 12.762 -7.474 6.500 1.00 0.00 C ATOM 756 CG2 VAL A 50 10.796 -8.394 5.252 1.00 0.00 C ATOM 0 H VAL A 50 13.749 -5.805 4.442 1.00 0.00 H new ATOM 0 HA VAL A 50 11.238 -6.181 3.684 1.00 0.00 H new ATOM 0 HB VAL A 50 12.721 -7.988 4.435 1.00 0.00 H new ATOM 0 HG11 VAL A 50 13.006 -8.485 6.827 1.00 0.00 H new ATOM 0 HG12 VAL A 50 13.679 -6.894 6.397 1.00 0.00 H new ATOM 0 HG13 VAL A 50 12.115 -7.000 7.238 1.00 0.00 H new ATOM 0 HG21 VAL A 50 11.066 -9.392 5.597 1.00 0.00 H new ATOM 0 HG22 VAL A 50 10.095 -7.944 5.956 1.00 0.00 H new ATOM 0 HG23 VAL A 50 10.329 -8.464 4.270 1.00 0.00 H new ATOM 766 N ARG A 51 11.205 -4.836 6.676 1.00 0.00 N ATOM 767 CA ARG A 51 10.357 -4.197 7.676 1.00 0.00 C ATOM 768 C ARG A 51 9.775 -2.892 7.141 1.00 0.00 C ATOM 769 O ARG A 51 8.558 -2.709 7.109 1.00 0.00 O ATOM 770 CB ARG A 51 11.153 -3.927 8.953 1.00 0.00 C ATOM 771 CG ARG A 51 11.198 -5.112 9.905 1.00 0.00 C ATOM 772 CD ARG A 51 12.372 -6.029 9.597 1.00 0.00 C ATOM 773 NE ARG A 51 12.243 -7.324 10.261 1.00 0.00 N ATOM 774 CZ ARG A 51 13.240 -8.195 10.372 1.00 0.00 C ATOM 775 NH1 ARG A 51 14.432 -7.911 9.867 1.00 0.00 N ATOM 776 NH2 ARG A 51 13.045 -9.352 10.991 1.00 0.00 N ATOM 0 H ARG A 51 12.206 -4.731 6.842 1.00 0.00 H new ATOM 0 HA ARG A 51 9.535 -4.875 7.905 1.00 0.00 H new ATOM 0 HB2 ARG A 51 12.172 -3.649 8.684 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.716 -3.073 9.470 1.00 0.00 H new ATOM 0 HG2 ARG A 51 11.275 -4.753 10.931 1.00 0.00 H new ATOM 0 HG3 ARG A 51 10.267 -5.674 9.833 1.00 0.00 H new ATOM 0 HD2 ARG A 51 12.442 -6.179 8.520 1.00 0.00 H new ATOM 0 HD3 ARG A 51 13.299 -5.550 9.913 1.00 0.00 H new ATOM 0 HE ARG A 51 11.338 -7.573 10.661 1.00 0.00 H new ATOM 0 HH11 ARG A 51 14.586 -7.022 9.392 1.00 0.00 H new ATOM 0 HH12 ARG A 51 15.196 -8.582 9.954 1.00 0.00 H new ATOM 0 HH21 ARG A 51 12.129 -9.573 11.382 1.00 0.00 H new ATOM 0 HH22 ARG A 51 13.811 -10.020 11.076 1.00 0.00 H new ATOM 790 N LYS A 52 10.653 -1.987 6.722 1.00 0.00 N ATOM 791 CA LYS A 52 10.228 -0.699 6.187 1.00 0.00 C ATOM 792 C LYS A 52 9.105 -0.875 5.170 1.00 0.00 C ATOM 793 O LYS A 52 8.094 -0.173 5.220 1.00 0.00 O ATOM 794 CB LYS A 52 11.411 0.022 5.537 1.00 0.00 C ATOM 795 CG LYS A 52 11.054 1.384 4.967 1.00 0.00 C ATOM 796 CD LYS A 52 12.286 2.116 4.460 1.00 0.00 C ATOM 797 CE LYS A 52 12.053 3.618 4.392 1.00 0.00 C ATOM 798 NZ LYS A 52 13.334 4.375 4.323 1.00 0.00 N ATOM 0 H LYS A 52 11.664 -2.122 6.743 1.00 0.00 H new ATOM 0 HA LYS A 52 9.853 -0.096 7.014 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.203 0.143 6.276 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.813 -0.603 4.739 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.340 1.263 4.152 1.00 0.00 H new ATOM 0 HG3 LYS A 52 10.563 1.983 5.734 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.131 1.907 5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.551 1.743 3.471 1.00 0.00 H new ATOM 0 HE2 LYS A 52 11.445 3.852 3.518 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.489 3.938 5.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 13.133 5.394 4.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 13.903 4.172 5.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.861 4.088 3.474 1.00 0.00 H new ATOM 812 N ILE A 53 9.288 -1.817 4.251 1.00 0.00 N ATOM 813 CA ILE A 53 8.288 -2.086 3.225 1.00 0.00 C ATOM 814 C ILE A 53 6.974 -2.547 3.845 1.00 0.00 C ATOM 815 O ILE A 53 5.929 -1.931 3.637 1.00 0.00 O ATOM 816 CB ILE A 53 8.777 -3.156 2.230 1.00 0.00 C ATOM 817 CG1 ILE A 53 10.106 -2.731 1.603 1.00 0.00 C ATOM 818 CG2 ILE A 53 7.729 -3.396 1.153 1.00 0.00 C ATOM 819 CD1 ILE A 53 10.894 -3.883 1.019 1.00 0.00 C ATOM 0 H ILE A 53 10.119 -2.406 4.196 1.00 0.00 H new ATOM 0 HA ILE A 53 8.125 -1.151 2.690 1.00 0.00 H new ATOM 0 HB ILE A 53 8.934 -4.089 2.771 1.00 0.00 H new ATOM 0 HG12 ILE A 53 9.911 -2.000 0.818 1.00 0.00 H new ATOM 0 HG13 ILE A 53 10.713 -2.233 2.359 1.00 0.00 H new ATOM 0 HG21 ILE A 53 8.089 -4.154 0.458 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.803 -3.738 1.616 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.543 -2.468 0.613 1.00 0.00 H new ATOM 0 HD11 ILE A 53 11.824 -3.508 0.592 1.00 0.00 H new ATOM 0 HD12 ILE A 53 11.120 -4.604 1.804 1.00 0.00 H new ATOM 0 HD13 ILE A 53 10.306 -4.368 0.239 1.00 0.00 H new ATOM 831 N GLN A 54 7.035 -3.633 4.608 1.00 0.00 N ATOM 832 CA GLN A 54 5.849 -4.176 5.260 1.00 0.00 C ATOM 833 C GLN A 54 4.925 -3.057 5.728 1.00 0.00 C ATOM 834 O GLN A 54 3.704 -3.151 5.597 1.00 0.00 O ATOM 835 CB GLN A 54 6.250 -5.052 6.448 1.00 0.00 C ATOM 836 CG GLN A 54 6.518 -6.501 6.073 1.00 0.00 C ATOM 837 CD GLN A 54 6.729 -7.388 7.283 1.00 0.00 C ATOM 838 OE1 GLN A 54 6.537 -6.961 8.422 1.00 0.00 O ATOM 839 NE2 GLN A 54 7.127 -8.632 7.044 1.00 0.00 N ATOM 0 H GLN A 54 7.893 -4.154 4.790 1.00 0.00 H new ATOM 0 HA GLN A 54 5.313 -4.786 4.533 1.00 0.00 H new ATOM 0 HB2 GLN A 54 7.144 -4.634 6.911 1.00 0.00 H new ATOM 0 HB3 GLN A 54 5.458 -5.020 7.196 1.00 0.00 H new ATOM 0 HG2 GLN A 54 5.680 -6.882 5.490 1.00 0.00 H new ATOM 0 HG3 GLN A 54 7.399 -6.550 5.434 1.00 0.00 H new ATOM 0 HE21 GLN A 54 7.274 -8.945 6.084 1.00 0.00 H new ATOM 0 HE22 GLN A 54 7.285 -9.275 7.820 1.00 0.00 H new ATOM 848 N CYS A 55 5.514 -1.999 6.274 1.00 0.00 N ATOM 849 CA CYS A 55 4.743 -0.861 6.762 1.00 0.00 C ATOM 850 C CYS A 55 3.969 -0.201 5.626 1.00 0.00 C ATOM 851 O CYS A 55 2.796 0.141 5.777 1.00 0.00 O ATOM 852 CB CYS A 55 5.667 0.160 7.428 1.00 0.00 C ATOM 853 SG CYS A 55 4.812 1.345 8.493 1.00 0.00 S ATOM 0 H CYS A 55 6.523 -1.905 6.390 1.00 0.00 H new ATOM 0 HA CYS A 55 4.028 -1.227 7.499 1.00 0.00 H new ATOM 0 HB2 CYS A 55 6.412 -0.372 8.019 1.00 0.00 H new ATOM 0 HB3 CYS A 55 6.205 0.706 6.654 1.00 0.00 H new ATOM 0 HG CYS A 55 5.677 2.165 9.012 1.00 0.00 H new ATOM 859 N TRP A 56 4.634 -0.022 4.490 1.00 0.00 N ATOM 860 CA TRP A 56 4.009 0.600 3.329 1.00 0.00 C ATOM 861 C TRP A 56 2.742 -0.148 2.927 1.00 0.00 C ATOM 862 O TRP A 56 1.704 0.463 2.672 1.00 0.00 O ATOM 863 CB TRP A 56 4.989 0.635 2.155 1.00 0.00 C ATOM 864 CG TRP A 56 4.472 1.400 0.973 1.00 0.00 C ATOM 865 CD1 TRP A 56 4.831 2.661 0.593 1.00 0.00 C ATOM 866 CD2 TRP A 56 3.503 0.951 0.020 1.00 0.00 C ATOM 867 NE1 TRP A 56 4.142 3.024 -0.540 1.00 0.00 N ATOM 868 CE2 TRP A 56 3.322 1.992 -0.912 1.00 0.00 C ATOM 869 CE3 TRP A 56 2.772 -0.229 -0.139 1.00 0.00 C ATOM 870 CZ2 TRP A 56 2.440 1.887 -1.984 1.00 0.00 C ATOM 871 CZ3 TRP A 56 1.896 -0.332 -1.204 1.00 0.00 C ATOM 872 CH2 TRP A 56 1.737 0.720 -2.115 1.00 0.00 C ATOM 0 H TRP A 56 5.605 -0.299 4.349 1.00 0.00 H new ATOM 0 HA TRP A 56 3.737 1.621 3.597 1.00 0.00 H new ATOM 0 HB2 TRP A 56 5.926 1.082 2.486 1.00 0.00 H new ATOM 0 HB3 TRP A 56 5.214 -0.386 1.848 1.00 0.00 H new ATOM 0 HD1 TRP A 56 5.550 3.282 1.107 1.00 0.00 H new ATOM 0 HE1 TRP A 56 4.228 3.917 -1.025 1.00 0.00 H new ATOM 0 HE3 TRP A 56 2.889 -1.046 0.557 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 2.315 2.697 -2.687 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 1.325 -1.239 -1.336 1.00 0.00 H new ATOM 0 HH2 TRP A 56 1.046 0.608 -2.937 1.00 0.00 H new ATOM 883 N PHE A 57 2.834 -1.472 2.872 1.00 0.00 N ATOM 884 CA PHE A 57 1.694 -2.303 2.500 1.00 0.00 C ATOM 885 C PHE A 57 0.526 -2.083 3.457 1.00 0.00 C ATOM 886 O PHE A 57 -0.566 -1.696 3.041 1.00 0.00 O ATOM 887 CB PHE A 57 2.093 -3.780 2.495 1.00 0.00 C ATOM 888 CG PHE A 57 2.612 -4.256 1.169 1.00 0.00 C ATOM 889 CD1 PHE A 57 1.738 -4.679 0.180 1.00 0.00 C ATOM 890 CD2 PHE A 57 3.973 -4.281 0.911 1.00 0.00 C ATOM 891 CE1 PHE A 57 2.213 -5.119 -1.041 1.00 0.00 C ATOM 892 CE2 PHE A 57 4.454 -4.719 -0.309 1.00 0.00 C ATOM 893 CZ PHE A 57 3.573 -5.138 -1.286 1.00 0.00 C ATOM 0 H PHE A 57 3.686 -1.993 3.080 1.00 0.00 H new ATOM 0 HA PHE A 57 1.378 -2.016 1.497 1.00 0.00 H new ATOM 0 HB2 PHE A 57 2.857 -3.944 3.255 1.00 0.00 H new ATOM 0 HB3 PHE A 57 1.229 -4.382 2.775 1.00 0.00 H new ATOM 0 HD1 PHE A 57 0.674 -4.665 0.366 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.666 -3.954 1.672 1.00 0.00 H new ATOM 0 HE1 PHE A 57 1.522 -5.448 -1.803 1.00 0.00 H new ATOM 0 HE2 PHE A 57 5.517 -4.733 -0.497 1.00 0.00 H new ATOM 0 HZ PHE A 57 3.946 -5.480 -2.240 1.00 0.00 H new ATOM 903 N ARG A 58 0.764 -2.333 4.740 1.00 0.00 N ATOM 904 CA ARG A 58 -0.268 -2.164 5.756 1.00 0.00 C ATOM 905 C ARG A 58 -0.965 -0.815 5.604 1.00 0.00 C ATOM 906 O ARG A 58 -2.178 -0.707 5.785 1.00 0.00 O ATOM 907 CB ARG A 58 0.340 -2.282 7.155 1.00 0.00 C ATOM 908 CG ARG A 58 -0.511 -1.647 8.243 1.00 0.00 C ATOM 909 CD ARG A 58 0.071 -1.904 9.625 1.00 0.00 C ATOM 910 NE ARG A 58 0.183 -3.331 9.915 1.00 0.00 N ATOM 911 CZ ARG A 58 1.218 -4.076 9.545 1.00 0.00 C ATOM 912 NH1 ARG A 58 2.225 -3.534 8.874 1.00 0.00 N ATOM 913 NH2 ARG A 58 1.248 -5.368 9.846 1.00 0.00 N ATOM 0 H ARG A 58 1.663 -2.653 5.101 1.00 0.00 H new ATOM 0 HA ARG A 58 -1.008 -2.953 5.621 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.488 -3.336 7.390 1.00 0.00 H new ATOM 0 HB3 ARG A 58 1.324 -1.814 7.155 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -0.582 -0.573 8.071 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -1.524 -2.046 8.194 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.055 -1.441 9.695 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -0.559 -1.429 10.378 1.00 0.00 H new ATOM 0 HE ARG A 58 -0.575 -3.780 10.430 1.00 0.00 H new ATOM 0 HH11 ARG A 58 2.206 -2.541 8.640 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.018 -4.110 8.592 1.00 0.00 H new ATOM 0 HH21 ARG A 58 0.476 -5.790 10.362 1.00 0.00 H new ATOM 0 HH22 ARG A 58 2.043 -5.940 9.561 1.00 0.00 H new ATOM 927 N HIS A 59 -0.189 0.212 5.270 1.00 0.00 N ATOM 928 CA HIS A 59 -0.732 1.554 5.094 1.00 0.00 C ATOM 929 C HIS A 59 -1.691 1.601 3.908 1.00 0.00 C ATOM 930 O HIS A 59 -2.741 2.241 3.971 1.00 0.00 O ATOM 931 CB HIS A 59 0.399 2.562 4.890 1.00 0.00 C ATOM 932 CG HIS A 59 -0.031 3.987 5.052 1.00 0.00 C ATOM 933 ND1 HIS A 59 0.581 4.864 5.923 1.00 0.00 N ATOM 934 CD2 HIS A 59 -1.019 4.688 4.448 1.00 0.00 C ATOM 935 CE1 HIS A 59 -0.013 6.041 5.848 1.00 0.00 C ATOM 936 NE2 HIS A 59 -0.987 5.961 4.960 1.00 0.00 N ATOM 0 H HIS A 59 0.817 0.140 5.116 1.00 0.00 H new ATOM 0 HA HIS A 59 -1.284 1.817 5.996 1.00 0.00 H new ATOM 0 HB2 HIS A 59 1.197 2.349 5.601 1.00 0.00 H new ATOM 0 HB3 HIS A 59 0.818 2.429 3.892 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.705 4.315 3.702 1.00 0.00 H new ATOM 0 HE1 HIS A 59 0.253 6.920 6.417 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.614 6.722 4.697 1.00 0.00 H new