USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=5 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 16 GLN : amide:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 18 MET CE :methyl 177:sc= 0 (180deg=-0.0107) USER MOD Single : A 20 GLN : amide:sc= 1.01 K(o=1,f=-0.23) USER MOD Single : A 23 GLN : amide:sc= 0.975 K(o=0.98,f=-1.2) USER MOD Single : A 24 GLN : amide:sc= 0.804 K(o=0.8,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.0185 X(o=-0.018,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 GLN : amide:sc= 0.434 X(o=0.43,f=0) USER MOD Single : A 48 SER OG : rot 73:sc= 0.0107 USER MOD Single : A 49 GLN : amide:sc= 0.84 K(o=0.84,f=0) USER MOD Single : A 50 HIS : no HE2:sc= 0.739 K(o=0.74,f=-2.7!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0.983 K(o=0.98,f=0) USER MOD Single : A 57 MET CE :methyl -132:sc= 0 (180deg=-0.0199) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.311 -2.164 -7.956 1.00 10.00 N ATOM 229 CA PHE A 15 5.904 -1.775 -6.664 1.00 10.00 C ATOM 230 C PHE A 15 7.007 -0.713 -6.820 1.00 10.00 C ATOM 231 O PHE A 15 7.317 0.022 -5.883 1.00 10.00 O ATOM 232 CB PHE A 15 6.416 -3.022 -5.929 1.00 10.00 C ATOM 233 CG PHE A 15 6.918 -2.746 -4.522 1.00 10.00 C ATOM 234 CD1 PHE A 15 6.031 -2.259 -3.541 1.00 10.00 C ATOM 235 CD2 PHE A 15 8.271 -2.959 -4.190 1.00 10.00 C ATOM 236 CE1 PHE A 15 6.491 -1.987 -2.240 1.00 10.00 C ATOM 237 CE2 PHE A 15 8.731 -2.684 -2.890 1.00 10.00 C ATOM 238 CZ PHE A 15 7.841 -2.199 -1.916 1.00 10.00 C ATOM 0 HA PHE A 15 5.123 -1.310 -6.062 1.00 10.00 H new ATOM 0 HB2 PHE A 15 5.613 -3.758 -5.880 1.00 10.00 H new ATOM 0 HB3 PHE A 15 7.222 -3.469 -6.511 1.00 10.00 H new ATOM 0 HD1 PHE A 15 4.993 -2.094 -3.789 1.00 10.00 H new ATOM 0 HD2 PHE A 15 8.956 -3.334 -4.936 1.00 10.00 H new ATOM 0 HE1 PHE A 15 5.807 -1.616 -1.491 1.00 10.00 H new ATOM 0 HE2 PHE A 15 9.769 -2.846 -2.640 1.00 10.00 H new ATOM 0 HZ PHE A 15 8.196 -1.989 -0.918 1.00 10.00 H new ATOM 248 N GLN A 16 7.554 -0.571 -8.028 1.00 10.00 N ATOM 249 CA GLN A 16 8.430 0.534 -8.430 1.00 10.00 C ATOM 250 C GLN A 16 7.646 1.818 -8.787 1.00 10.00 C ATOM 251 O GLN A 16 8.258 2.862 -9.016 1.00 10.00 O ATOM 252 CB GLN A 16 9.266 0.061 -9.630 1.00 10.00 C ATOM 253 CG GLN A 16 10.264 -1.052 -9.263 1.00 10.00 C ATOM 254 CD GLN A 16 11.032 -1.567 -10.483 1.00 10.00 C ATOM 255 OE1 GLN A 16 11.558 -0.815 -11.296 1.00 10.00 O ATOM 256 NE2 GLN A 16 11.135 -2.867 -10.667 1.00 10.00 N ATOM 0 H GLN A 16 7.395 -1.243 -8.779 1.00 10.00 H new ATOM 0 HA GLN A 16 9.070 0.798 -7.588 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.598 -0.300 -10.412 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.811 0.909 -10.043 1.00 10.00 H new ATOM 0 HG2 GLN A 16 10.971 -0.674 -8.524 1.00 10.00 H new ATOM 0 HG3 GLN A 16 9.728 -1.879 -8.798 1.00 10.00 H new ATOM 0 HE21 GLN A 16 10.705 -3.512 -10.003 1.00 10.00 H new ATOM 0 HE22 GLN A 16 11.644 -3.229 -11.473 1.00 10.00 H new ATOM 265 N GLN A 17 6.307 1.765 -8.832 1.00 10.00 N ATOM 266 CA GLN A 17 5.440 2.831 -9.360 1.00 10.00 C ATOM 267 C GLN A 17 4.455 3.367 -8.312 1.00 10.00 C ATOM 268 O GLN A 17 4.383 4.578 -8.122 1.00 10.00 O ATOM 269 CB GLN A 17 4.672 2.309 -10.588 1.00 10.00 C ATOM 270 CG GLN A 17 5.598 1.893 -11.744 1.00 10.00 C ATOM 271 CD GLN A 17 4.828 1.368 -12.958 1.00 10.00 C ATOM 272 OE1 GLN A 17 3.854 0.632 -12.854 1.00 10.00 O ATOM 273 NE2 GLN A 17 5.228 1.720 -14.162 1.00 10.00 N ATOM 0 H GLN A 17 5.782 0.959 -8.493 1.00 10.00 H new ATOM 0 HA GLN A 17 6.083 3.664 -9.644 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.063 1.455 -10.292 1.00 10.00 H new ATOM 0 HB3 GLN A 17 3.988 3.082 -10.938 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.203 2.748 -12.045 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.286 1.123 -11.394 1.00 10.00 H new ATOM 0 HE21 GLN A 17 6.037 2.332 -14.272 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.729 1.381 -14.985 1.00 10.00 H new ATOM 282 N MET A 18 3.742 2.506 -7.577 1.00 10.00 N ATOM 283 CA MET A 18 2.731 2.907 -6.589 1.00 10.00 C ATOM 284 C MET A 18 3.278 3.826 -5.487 1.00 10.00 C ATOM 285 O MET A 18 2.619 4.778 -5.075 1.00 10.00 O ATOM 286 CB MET A 18 2.066 1.643 -6.026 1.00 10.00 C ATOM 287 CG MET A 18 3.003 0.736 -5.203 1.00 10.00 C ATOM 288 SD MET A 18 2.270 -0.764 -4.482 1.00 10.00 S ATOM 289 CE MET A 18 1.861 -1.731 -5.962 1.00 10.00 C ATOM 0 H MET A 18 3.852 1.495 -7.652 1.00 10.00 H new ATOM 0 HA MET A 18 1.982 3.517 -7.094 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.226 1.939 -5.398 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.657 1.064 -6.854 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.832 0.435 -5.843 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.425 1.330 -4.393 1.00 10.00 H new ATOM 0 HE1 MET A 18 1.454 -2.697 -5.664 1.00 10.00 H new ATOM 0 HE2 MET A 18 1.122 -1.193 -6.555 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.762 -1.884 -6.557 1.00 10.00 H new ATOM 299 N ARG A 19 4.528 3.605 -5.067 1.00 10.00 N ATOM 300 CA ARG A 19 5.241 4.418 -4.069 1.00 10.00 C ATOM 301 C ARG A 19 5.549 5.831 -4.560 1.00 10.00 C ATOM 302 O ARG A 19 5.509 6.767 -3.771 1.00 10.00 O ATOM 303 CB ARG A 19 6.536 3.686 -3.679 1.00 10.00 C ATOM 304 CG ARG A 19 6.227 2.275 -3.160 1.00 10.00 C ATOM 305 CD ARG A 19 7.456 1.626 -2.511 1.00 10.00 C ATOM 306 NE ARG A 19 8.420 1.189 -3.537 1.00 10.00 N ATOM 307 CZ ARG A 19 9.689 1.520 -3.668 1.00 10.00 C ATOM 308 NH1 ARG A 19 10.297 2.342 -2.867 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.387 1.026 -4.648 1.00 10.00 N ATOM 0 H ARG A 19 5.091 2.832 -5.422 1.00 10.00 H new ATOM 0 HA ARG A 19 4.591 4.538 -3.202 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.199 3.624 -4.542 1.00 10.00 H new ATOM 0 HB3 ARG A 19 7.063 4.253 -2.912 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.416 2.324 -2.434 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.880 1.652 -3.984 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.934 2.336 -1.836 1.00 10.00 H new ATOM 0 HD3 ARG A 19 7.146 0.772 -1.909 1.00 10.00 H new ATOM 0 HE ARG A 19 8.057 0.545 -4.239 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.790 2.766 -2.090 1.00 10.00 H new ATOM 0 HH12 ARG A 19 11.282 2.563 -3.015 1.00 10.00 H new ATOM 0 HH21 ARG A 19 9.952 0.385 -5.312 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.369 1.280 -4.753 1.00 10.00 H new ATOM 323 N GLN A 20 5.767 6.004 -5.866 1.00 10.00 N ATOM 324 CA GLN A 20 5.919 7.332 -6.495 1.00 10.00 C ATOM 325 C GLN A 20 4.659 8.187 -6.326 1.00 10.00 C ATOM 326 O GLN A 20 4.750 9.403 -6.150 1.00 10.00 O ATOM 327 CB GLN A 20 6.214 7.238 -8.003 1.00 10.00 C ATOM 328 CG GLN A 20 7.475 6.435 -8.360 1.00 10.00 C ATOM 329 CD GLN A 20 7.773 6.439 -9.863 1.00 10.00 C ATOM 330 OE1 GLN A 20 7.620 7.431 -10.564 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.221 5.337 -10.424 1.00 10.00 N ATOM 0 H GLN A 20 5.844 5.229 -6.525 1.00 10.00 H new ATOM 0 HA GLN A 20 6.764 7.795 -5.984 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.357 6.783 -8.500 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.316 8.247 -8.403 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.329 6.849 -7.823 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.354 5.406 -8.021 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.357 4.497 -9.861 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.433 5.322 -11.422 1.00 10.00 H new ATOM 340 N ILE A 21 3.485 7.550 -6.370 1.00 10.00 N ATOM 341 CA ILE A 21 2.178 8.192 -6.194 1.00 10.00 C ATOM 342 C ILE A 21 2.039 8.709 -4.755 1.00 10.00 C ATOM 343 O ILE A 21 1.599 9.833 -4.517 1.00 10.00 O ATOM 344 CB ILE A 21 1.027 7.209 -6.533 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.340 6.388 -7.804 1.00 10.00 C ATOM 346 CG2 ILE A 21 -0.281 8.004 -6.683 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.241 5.424 -8.264 1.00 10.00 C ATOM 0 H ILE A 21 3.415 6.546 -6.534 1.00 10.00 H new ATOM 0 HA ILE A 21 2.111 9.035 -6.881 1.00 10.00 H new ATOM 0 HB ILE A 21 0.918 6.491 -5.720 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.553 7.081 -8.618 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.250 5.814 -7.628 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -1.096 7.321 -6.922 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.502 8.521 -5.749 1.00 10.00 H new ATOM 0 HG23 ILE A 21 -0.173 8.734 -7.485 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.568 4.902 -9.163 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.040 4.699 -7.476 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.668 5.985 -8.481 1.00 10.00 H new ATOM 359 N ILE A 22 2.477 7.902 -3.788 1.00 10.00 N ATOM 360 CA ILE A 22 2.393 8.229 -2.356 1.00 10.00 C ATOM 361 C ILE A 22 3.442 9.275 -1.945 1.00 10.00 C ATOM 362 O ILE A 22 3.132 10.190 -1.183 1.00 10.00 O ATOM 363 CB ILE A 22 2.486 6.946 -1.501 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.471 5.848 -1.912 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.272 7.273 -0.016 1.00 10.00 C ATOM 366 CD1 ILE A 22 0.076 6.337 -2.316 1.00 10.00 C ATOM 0 H ILE A 22 2.904 6.995 -3.974 1.00 10.00 H new ATOM 0 HA ILE A 22 1.419 8.683 -2.170 1.00 10.00 H new ATOM 0 HB ILE A 22 3.487 6.553 -1.675 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.892 5.286 -2.745 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.363 5.152 -1.080 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.341 6.358 0.572 1.00 10.00 H new ATOM 0 HG22 ILE A 22 3.037 7.976 0.316 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.286 7.718 0.120 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.546 5.483 -2.583 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.379 6.870 -1.481 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.159 7.006 -3.172 1.00 10.00 H new ATOM 378 N GLN A 23 4.653 9.220 -2.510 1.00 10.00 N ATOM 379 CA GLN A 23 5.731 10.191 -2.292 1.00 10.00 C ATOM 380 C GLN A 23 5.400 11.636 -2.738 1.00 10.00 C ATOM 381 O GLN A 23 6.144 12.560 -2.395 1.00 10.00 O ATOM 382 CB GLN A 23 6.999 9.656 -2.984 1.00 10.00 C ATOM 383 CG GLN A 23 7.949 8.867 -2.061 1.00 10.00 C ATOM 384 CD GLN A 23 7.397 7.604 -1.386 1.00 10.00 C ATOM 385 OE1 GLN A 23 6.392 7.604 -0.688 1.00 10.00 O ATOM 386 NE2 GLN A 23 8.084 6.485 -1.495 1.00 10.00 N ATOM 0 H GLN A 23 4.918 8.474 -3.153 1.00 10.00 H new ATOM 0 HA GLN A 23 5.883 10.283 -1.217 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.701 9.013 -3.812 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.545 10.496 -3.413 1.00 10.00 H new ATOM 0 HG2 GLN A 23 8.824 8.581 -2.645 1.00 10.00 H new ATOM 0 HG3 GLN A 23 8.295 9.542 -1.278 1.00 10.00 H new ATOM 0 HE21 GLN A 23 8.926 6.457 -2.070 1.00 10.00 H new ATOM 0 HE22 GLN A 23 7.774 5.646 -1.004 1.00 10.00 H new ATOM 395 N GLN A 24 4.287 11.858 -3.451 1.00 10.00 N ATOM 396 CA GLN A 24 3.794 13.167 -3.884 1.00 10.00 C ATOM 397 C GLN A 24 2.359 13.477 -3.419 1.00 10.00 C ATOM 398 O GLN A 24 2.007 14.639 -3.212 1.00 10.00 O ATOM 399 CB GLN A 24 3.921 13.231 -5.406 1.00 10.00 C ATOM 400 CG GLN A 24 2.973 12.329 -6.208 1.00 10.00 C ATOM 401 CD GLN A 24 3.310 12.342 -7.695 1.00 10.00 C ATOM 402 OE1 GLN A 24 2.879 13.198 -8.459 1.00 10.00 O ATOM 403 NE2 GLN A 24 4.097 11.396 -8.161 1.00 10.00 N ATOM 0 H GLN A 24 3.681 11.095 -3.753 1.00 10.00 H new ATOM 0 HA GLN A 24 4.401 13.939 -3.412 1.00 10.00 H new ATOM 0 HB2 GLN A 24 3.758 14.262 -5.719 1.00 10.00 H new ATOM 0 HB3 GLN A 24 4.946 12.974 -5.675 1.00 10.00 H new ATOM 0 HG2 GLN A 24 3.034 11.309 -5.830 1.00 10.00 H new ATOM 0 HG3 GLN A 24 1.945 12.662 -6.064 1.00 10.00 H new ATOM 0 HE21 GLN A 24 4.460 10.679 -7.533 1.00 10.00 H new ATOM 0 HE22 GLN A 24 4.344 11.379 -9.151 1.00 10.00 H new ATOM 412 N ASN A 25 1.554 12.436 -3.197 1.00 10.00 N ATOM 413 CA ASN A 25 0.203 12.489 -2.636 1.00 10.00 C ATOM 414 C ASN A 25 0.030 11.428 -1.525 1.00 10.00 C ATOM 415 O ASN A 25 -0.586 10.381 -1.752 1.00 10.00 O ATOM 416 CB ASN A 25 -0.839 12.373 -3.765 1.00 10.00 C ATOM 417 CG ASN A 25 -1.158 13.714 -4.397 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.841 13.988 -5.547 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.818 14.585 -3.664 1.00 10.00 N ATOM 0 H ASN A 25 1.843 11.482 -3.416 1.00 10.00 H new ATOM 0 HA ASN A 25 0.040 13.454 -2.156 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.467 11.693 -4.531 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.754 11.935 -3.367 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.068 15.494 -4.054 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.080 14.351 -2.706 1.00 10.00 H new ATOM 426 N PRO A 26 0.550 11.680 -0.306 1.00 10.00 N ATOM 427 CA PRO A 26 0.507 10.723 0.804 1.00 10.00 C ATOM 428 C PRO A 26 -0.918 10.365 1.257 1.00 10.00 C ATOM 429 O PRO A 26 -1.155 9.253 1.732 1.00 10.00 O ATOM 430 CB PRO A 26 1.327 11.365 1.927 1.00 10.00 C ATOM 431 CG PRO A 26 1.255 12.857 1.623 1.00 10.00 C ATOM 432 CD PRO A 26 1.258 12.886 0.102 1.00 10.00 C ATOM 0 HA PRO A 26 0.921 9.763 0.494 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.910 11.136 2.908 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.356 11.006 1.926 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.354 13.312 2.035 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.105 13.397 2.040 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.762 13.780 -0.275 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.275 12.897 -0.289 1.00 10.00 H new ATOM 440 N SER A 27 -1.887 11.260 1.036 1.00 10.00 N ATOM 441 CA SER A 27 -3.324 11.033 1.261 1.00 10.00 C ATOM 442 C SER A 27 -3.913 9.856 0.466 1.00 10.00 C ATOM 443 O SER A 27 -5.001 9.381 0.796 1.00 10.00 O ATOM 444 CB SER A 27 -4.114 12.303 0.917 1.00 10.00 C ATOM 445 OG SER A 27 -3.559 13.437 1.570 1.00 10.00 O ATOM 0 H SER A 27 -1.688 12.196 0.683 1.00 10.00 H new ATOM 0 HA SER A 27 -3.416 10.778 2.317 1.00 10.00 H new ATOM 0 HB2 SER A 27 -4.107 12.460 -0.162 1.00 10.00 H new ATOM 0 HB3 SER A 27 -5.155 12.180 1.215 1.00 10.00 H new ATOM 0 HG SER A 27 -4.077 14.235 1.336 1.00 10.00 H new ATOM 451 N LEU A 28 -3.210 9.360 -0.564 1.00 10.00 N ATOM 452 CA LEU A 28 -3.622 8.213 -1.380 1.00 10.00 C ATOM 453 C LEU A 28 -3.022 6.873 -0.917 1.00 10.00 C ATOM 454 O LEU A 28 -3.292 5.851 -1.543 1.00 10.00 O ATOM 455 CB LEU A 28 -3.302 8.479 -2.863 1.00 10.00 C ATOM 456 CG LEU A 28 -3.954 9.739 -3.464 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.697 9.744 -4.969 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.467 9.825 -3.251 1.00 10.00 C ATOM 0 H LEU A 28 -2.318 9.757 -0.858 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.699 8.110 -1.250 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.221 8.562 -2.975 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.618 7.614 -3.446 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.508 10.591 -2.951 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.152 10.630 -5.413 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.623 9.756 -5.155 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.133 8.850 -5.415 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -5.847 10.741 -3.704 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -5.949 8.964 -3.714 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.684 9.832 -2.183 1.00 10.00 H new ATOM 470 N LEU A 29 -2.252 6.826 0.177 1.00 10.00 N ATOM 471 CA LEU A 29 -1.856 5.563 0.817 1.00 10.00 C ATOM 472 C LEU A 29 -3.071 4.661 1.143 1.00 10.00 C ATOM 473 O LEU A 29 -3.081 3.511 0.694 1.00 10.00 O ATOM 474 CB LEU A 29 -0.962 5.873 2.032 1.00 10.00 C ATOM 475 CG LEU A 29 -0.512 4.647 2.847 1.00 10.00 C ATOM 476 CD1 LEU A 29 0.223 3.615 1.989 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.417 5.094 3.974 1.00 10.00 C ATOM 0 H LEU A 29 -1.887 7.657 0.642 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.268 4.970 0.117 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.075 6.403 1.684 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.500 6.552 2.694 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.412 4.178 3.245 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.519 2.770 2.610 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.436 3.267 1.194 1.00 10.00 H new ATOM 0 HD13 LEU A 29 1.110 4.072 1.551 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.735 4.225 4.550 1.00 10.00 H new ATOM 0 HD22 LEU A 29 1.291 5.588 3.550 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.111 5.789 4.627 1.00 10.00 H new ATOM 489 N PRO A 30 -4.137 5.161 1.805 1.00 10.00 N ATOM 490 CA PRO A 30 -5.416 4.455 1.933 1.00 10.00 C ATOM 491 C PRO A 30 -5.959 3.917 0.609 1.00 10.00 C ATOM 492 O PRO A 30 -6.341 2.753 0.494 1.00 10.00 O ATOM 493 CB PRO A 30 -6.400 5.479 2.505 1.00 10.00 C ATOM 494 CG PRO A 30 -5.555 6.567 3.148 1.00 10.00 C ATOM 495 CD PRO A 30 -4.150 6.397 2.578 1.00 10.00 C ATOM 0 HA PRO A 30 -5.278 3.580 2.568 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.033 5.891 1.719 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.061 5.016 3.237 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -5.952 7.556 2.920 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.551 6.468 4.233 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -3.887 7.246 1.947 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.413 6.355 3.380 1.00 10.00 H new ATOM 503 N ALA A 31 -5.951 4.779 -0.403 1.00 10.00 N ATOM 504 CA ALA A 31 -6.417 4.496 -1.753 1.00 10.00 C ATOM 505 C ALA A 31 -5.536 3.480 -2.519 1.00 10.00 C ATOM 506 O ALA A 31 -5.986 2.934 -3.529 1.00 10.00 O ATOM 507 CB ALA A 31 -6.549 5.847 -2.467 1.00 10.00 C ATOM 0 H ALA A 31 -5.605 5.733 -0.299 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.383 3.992 -1.713 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -6.897 5.687 -3.487 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.265 6.472 -1.933 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.579 6.344 -2.488 1.00 10.00 H new ATOM 513 N LEU A 32 -4.325 3.164 -2.030 1.00 10.00 N ATOM 514 CA LEU A 32 -3.429 2.156 -2.608 1.00 10.00 C ATOM 515 C LEU A 32 -3.580 0.826 -1.865 1.00 10.00 C ATOM 516 O LEU A 32 -3.659 -0.222 -2.495 1.00 10.00 O ATOM 517 CB LEU A 32 -1.991 2.688 -2.527 1.00 10.00 C ATOM 518 CG LEU A 32 -0.889 1.701 -2.942 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.108 1.150 -4.352 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.467 2.409 -2.853 1.00 10.00 C ATOM 0 H LEU A 32 -3.936 3.615 -1.202 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.684 1.972 -3.652 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -1.915 3.574 -3.157 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -1.799 3.008 -1.503 1.00 10.00 H new ATOM 0 HG LEU A 32 -0.917 0.849 -2.263 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.304 0.457 -4.601 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.064 0.627 -4.394 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.112 1.972 -5.067 1.00 10.00 H new ATOM 0 HD21 LEU A 32 1.258 1.718 -3.145 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.472 3.270 -3.521 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.637 2.743 -1.829 1.00 10.00 H new ATOM 532 N LEU A 33 -3.727 0.862 -0.541 1.00 10.00 N ATOM 533 CA LEU A 33 -4.137 -0.297 0.255 1.00 10.00 C ATOM 534 C LEU A 33 -5.491 -0.840 -0.239 1.00 10.00 C ATOM 535 O LEU A 33 -5.632 -2.034 -0.493 1.00 10.00 O ATOM 536 CB LEU A 33 -4.184 0.125 1.730 1.00 10.00 C ATOM 537 CG LEU A 33 -2.798 0.487 2.303 1.00 10.00 C ATOM 538 CD1 LEU A 33 -2.949 1.507 3.426 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.085 -0.753 2.838 1.00 10.00 C ATOM 0 H LEU A 33 -3.564 1.702 0.014 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.420 -1.110 0.145 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -4.849 0.983 1.835 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.613 -0.685 2.319 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.200 0.912 1.497 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -1.966 1.757 3.825 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.423 2.408 3.038 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.566 1.086 4.220 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.111 -0.469 3.236 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.683 -1.203 3.630 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -1.951 -1.473 2.030 1.00 10.00 H new ATOM 551 N GLN A 34 -6.455 0.048 -0.503 1.00 10.00 N ATOM 552 CA GLN A 34 -7.723 -0.290 -1.155 1.00 10.00 C ATOM 553 C GLN A 34 -7.529 -0.905 -2.554 1.00 10.00 C ATOM 554 O GLN A 34 -8.272 -1.813 -2.929 1.00 10.00 O ATOM 555 CB GLN A 34 -8.588 0.981 -1.218 1.00 10.00 C ATOM 556 CG GLN A 34 -10.004 0.733 -1.764 1.00 10.00 C ATOM 557 CD GLN A 34 -10.843 2.009 -1.739 1.00 10.00 C ATOM 558 OE1 GLN A 34 -11.598 2.275 -0.813 1.00 10.00 O ATOM 559 NE2 GLN A 34 -10.743 2.853 -2.748 1.00 10.00 N ATOM 0 H GLN A 34 -6.374 1.037 -0.266 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.224 -1.058 -0.566 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.662 1.410 -0.219 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -8.089 1.720 -1.846 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -9.941 0.357 -2.785 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -10.495 -0.038 -1.170 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -10.118 2.645 -3.527 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -11.291 3.714 -2.749 1.00 10.00 H new ATOM 568 N GLN A 35 -6.527 -0.459 -3.322 1.00 10.00 N ATOM 569 CA GLN A 35 -6.271 -0.943 -4.682 1.00 10.00 C ATOM 570 C GLN A 35 -5.608 -2.329 -4.676 1.00 10.00 C ATOM 571 O GLN A 35 -5.985 -3.199 -5.465 1.00 10.00 O ATOM 572 CB GLN A 35 -5.437 0.124 -5.413 1.00 10.00 C ATOM 573 CG GLN A 35 -4.939 -0.315 -6.790 1.00 10.00 C ATOM 574 CD GLN A 35 -4.326 0.837 -7.591 1.00 10.00 C ATOM 575 OE1 GLN A 35 -3.567 1.658 -7.089 1.00 10.00 O ATOM 576 NE2 GLN A 35 -4.626 0.951 -8.868 1.00 10.00 N ATOM 0 H GLN A 35 -5.866 0.254 -3.013 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.209 -1.086 -5.218 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -6.038 1.026 -5.526 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -4.579 0.387 -4.794 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -4.196 -1.104 -6.669 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -5.769 -0.742 -7.353 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -5.256 0.279 -9.306 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -4.229 1.712 -9.419 1.00 10.00 H new ATOM 585 N ILE A 36 -4.702 -2.579 -3.726 1.00 10.00 N ATOM 586 CA ILE A 36 -4.210 -3.922 -3.400 1.00 10.00 C ATOM 587 C ILE A 36 -5.396 -4.809 -2.988 1.00 10.00 C ATOM 588 O ILE A 36 -5.497 -5.932 -3.462 1.00 10.00 O ATOM 589 CB ILE A 36 -3.108 -3.854 -2.321 1.00 10.00 C ATOM 590 CG1 ILE A 36 -1.897 -3.033 -2.830 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.619 -5.267 -1.923 1.00 10.00 C ATOM 592 CD1 ILE A 36 -0.971 -2.585 -1.698 1.00 10.00 C ATOM 0 H ILE A 36 -4.284 -1.845 -3.154 1.00 10.00 H new ATOM 0 HA ILE A 36 -3.747 -4.373 -4.278 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.544 -3.369 -1.447 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.330 -3.633 -3.542 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.258 -2.156 -3.368 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -1.844 -5.183 -1.162 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.455 -5.843 -1.527 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.213 -5.772 -2.800 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.140 -2.014 -2.112 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.527 -1.961 -0.998 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.585 -3.460 -1.176 1.00 10.00 H new ATOM 604 N GLY A 37 -6.363 -4.306 -2.210 1.00 10.00 N ATOM 605 CA GLY A 37 -7.598 -5.025 -1.878 1.00 10.00 C ATOM 606 C GLY A 37 -8.472 -5.430 -3.078 1.00 10.00 C ATOM 607 O GLY A 37 -9.140 -6.465 -3.010 1.00 10.00 O ATOM 0 H GLY A 37 -6.309 -3.378 -1.789 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.335 -5.925 -1.322 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.193 -4.401 -1.212 1.00 10.00 H new ATOM 611 N ARG A 38 -8.462 -4.673 -4.188 1.00 10.00 N ATOM 612 CA ARG A 38 -9.167 -5.045 -5.433 1.00 10.00 C ATOM 613 C ARG A 38 -8.467 -6.172 -6.201 1.00 10.00 C ATOM 614 O ARG A 38 -9.125 -7.120 -6.632 1.00 10.00 O ATOM 615 CB ARG A 38 -9.350 -3.830 -6.358 1.00 10.00 C ATOM 616 CG ARG A 38 -10.216 -2.698 -5.785 1.00 10.00 C ATOM 617 CD ARG A 38 -11.584 -3.153 -5.258 1.00 10.00 C ATOM 618 NE ARG A 38 -12.427 -1.997 -4.891 1.00 10.00 N ATOM 619 CZ ARG A 38 -13.630 -2.040 -4.344 1.00 10.00 C ATOM 620 NH1 ARG A 38 -14.219 -3.166 -4.051 1.00 10.00 N ATOM 621 NH2 ARG A 38 -14.272 -0.939 -4.078 1.00 10.00 N ATOM 0 H ARG A 38 -7.965 -3.784 -4.251 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.144 -5.413 -5.121 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.367 -3.427 -6.601 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -9.795 -4.169 -7.293 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -9.671 -2.214 -4.975 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -10.370 -1.947 -6.560 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -12.090 -3.748 -6.018 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -11.446 -3.796 -4.389 1.00 10.00 H new ATOM 0 HE ARG A 38 -12.042 -1.071 -5.079 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -13.751 -4.052 -4.243 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -15.148 -3.161 -3.630 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -13.847 -0.037 -4.292 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -15.200 -0.979 -3.656 1.00 10.00 H new ATOM 635 N GLU A 39 -7.148 -6.084 -6.373 1.00 10.00 N ATOM 636 CA GLU A 39 -6.372 -6.954 -7.260 1.00 10.00 C ATOM 637 C GLU A 39 -5.724 -8.160 -6.548 1.00 10.00 C ATOM 638 O GLU A 39 -5.508 -9.210 -7.156 1.00 10.00 O ATOM 639 CB GLU A 39 -5.282 -6.079 -7.888 1.00 10.00 C ATOM 640 CG GLU A 39 -5.821 -4.997 -8.838 1.00 10.00 C ATOM 641 CD GLU A 39 -6.627 -5.587 -10.014 1.00 10.00 C ATOM 642 OE1 GLU A 39 -6.020 -6.198 -10.928 1.00 10.00 O ATOM 643 OE2 GLU A 39 -7.872 -5.438 -10.040 1.00 10.00 O ATOM 0 H GLU A 39 -6.576 -5.391 -5.890 1.00 10.00 H new ATOM 0 HA GLU A 39 -7.048 -7.385 -7.999 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -4.712 -5.599 -7.092 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -4.589 -6.717 -8.436 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -6.454 -4.309 -8.277 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -4.987 -4.415 -9.230 1.00 10.00 H new ATOM 650 N ASN A 40 -5.437 -8.012 -5.254 1.00 10.00 N ATOM 651 CA ASN A 40 -4.695 -8.931 -4.392 1.00 10.00 C ATOM 652 C ASN A 40 -5.228 -8.875 -2.935 1.00 10.00 C ATOM 653 O ASN A 40 -4.475 -8.524 -2.019 1.00 10.00 O ATOM 654 CB ASN A 40 -3.199 -8.555 -4.415 1.00 10.00 C ATOM 655 CG ASN A 40 -2.440 -8.856 -5.687 1.00 10.00 C ATOM 656 OD1 ASN A 40 -2.487 -8.138 -6.676 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.632 -9.893 -5.654 1.00 10.00 N ATOM 0 H ASN A 40 -5.741 -7.183 -4.743 1.00 10.00 H new ATOM 0 HA ASN A 40 -4.828 -9.946 -4.765 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -3.114 -7.487 -4.213 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.705 -9.075 -3.594 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -1.039 -10.103 -6.457 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.598 -10.487 -4.826 1.00 10.00 H new ATOM 664 N PRO A 41 -6.502 -9.218 -2.659 1.00 10.00 N ATOM 665 CA PRO A 41 -7.062 -9.164 -1.303 1.00 10.00 C ATOM 666 C PRO A 41 -6.274 -9.991 -0.272 1.00 10.00 C ATOM 667 O PRO A 41 -6.262 -9.655 0.912 1.00 10.00 O ATOM 668 CB PRO A 41 -8.521 -9.616 -1.443 1.00 10.00 C ATOM 669 CG PRO A 41 -8.521 -10.448 -2.719 1.00 10.00 C ATOM 670 CD PRO A 41 -7.495 -9.730 -3.590 1.00 10.00 C ATOM 0 HA PRO A 41 -6.995 -8.153 -0.902 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.843 -10.203 -0.583 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.198 -8.765 -1.520 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.236 -11.482 -2.527 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.505 -10.470 -3.188 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.045 -10.411 -4.312 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -7.956 -8.922 -4.158 1.00 10.00 H new ATOM 678 N GLN A 42 -5.559 -11.028 -0.715 1.00 10.00 N ATOM 679 CA GLN A 42 -4.671 -11.855 0.110 1.00 10.00 C ATOM 680 C GLN A 42 -3.381 -11.128 0.510 1.00 10.00 C ATOM 681 O GLN A 42 -2.957 -11.212 1.662 1.00 10.00 O ATOM 682 CB GLN A 42 -4.304 -13.129 -0.664 1.00 10.00 C ATOM 683 CG GLN A 42 -5.557 -13.870 -1.154 1.00 10.00 C ATOM 684 CD GLN A 42 -5.251 -15.239 -1.766 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.207 -15.483 -2.359 1.00 10.00 O ATOM 686 NE2 GLN A 42 -6.151 -16.196 -1.651 1.00 10.00 N ATOM 0 H GLN A 42 -5.582 -11.326 -1.690 1.00 10.00 H new ATOM 0 HA GLN A 42 -5.211 -12.091 1.027 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.676 -12.870 -1.517 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.717 -13.788 -0.025 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -6.244 -13.999 -0.318 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -6.068 -13.255 -1.895 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -7.027 -16.016 -1.161 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -5.971 -17.117 -2.052 1.00 10.00 H new ATOM 695 N LEU A 43 -2.751 -10.394 -0.416 1.00 10.00 N ATOM 696 CA LEU A 43 -1.624 -9.508 -0.098 1.00 10.00 C ATOM 697 C LEU A 43 -2.075 -8.341 0.779 1.00 10.00 C ATOM 698 O LEU A 43 -1.318 -7.884 1.630 1.00 10.00 O ATOM 699 CB LEU A 43 -0.991 -8.987 -1.402 1.00 10.00 C ATOM 700 CG LEU A 43 0.307 -8.179 -1.229 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.349 -8.881 -0.355 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.909 -7.921 -2.611 1.00 10.00 C ATOM 0 H LEU A 43 -3.007 -10.397 -1.403 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.880 -10.077 0.460 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.785 -9.838 -2.051 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.722 -8.363 -1.916 1.00 10.00 H new ATOM 0 HG LEU A 43 0.044 -7.251 -0.722 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.238 -8.256 -0.276 1.00 10.00 H new ATOM 0 HD12 LEU A 43 0.935 -9.051 0.639 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.617 -9.837 -0.805 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.831 -7.349 -2.505 1.00 10.00 H new ATOM 0 HD22 LEU A 43 1.126 -8.872 -3.097 1.00 10.00 H new ATOM 0 HD23 LEU A 43 0.200 -7.358 -3.217 1.00 10.00 H new ATOM 714 N LEU A 44 -3.319 -7.893 0.611 1.00 10.00 N ATOM 715 CA LEU A 44 -3.857 -6.784 1.409 1.00 10.00 C ATOM 716 C LEU A 44 -4.026 -7.191 2.874 1.00 10.00 C ATOM 717 O LEU A 44 -3.465 -6.579 3.779 1.00 10.00 O ATOM 718 CB LEU A 44 -5.193 -6.322 0.811 1.00 10.00 C ATOM 719 CG LEU A 44 -5.704 -4.945 1.277 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.789 -5.062 2.336 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.643 -3.955 1.769 1.00 10.00 C ATOM 0 H LEU A 44 -3.975 -8.278 -0.069 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.150 -5.955 1.381 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.094 -6.302 -0.274 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -5.952 -7.068 1.049 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.105 -4.526 0.354 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.117 -4.066 2.633 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.635 -5.617 1.930 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.394 -5.588 3.205 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.125 -3.024 2.069 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.115 -4.382 2.622 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -3.933 -3.754 0.967 1.00 10.00 H new ATOM 733 N GLN A 45 -4.736 -8.296 3.082 1.00 10.00 N ATOM 734 CA GLN A 45 -4.865 -8.966 4.385 1.00 10.00 C ATOM 735 C GLN A 45 -3.509 -9.284 5.049 1.00 10.00 C ATOM 736 O GLN A 45 -3.398 -9.227 6.274 1.00 10.00 O ATOM 737 CB GLN A 45 -5.700 -10.247 4.227 1.00 10.00 C ATOM 738 CG GLN A 45 -7.192 -9.940 4.025 1.00 10.00 C ATOM 739 CD GLN A 45 -7.984 -11.191 3.642 1.00 10.00 C ATOM 740 OE1 GLN A 45 -8.021 -12.188 4.353 1.00 10.00 O ATOM 741 NE2 GLN A 45 -8.653 -11.190 2.507 1.00 10.00 N ATOM 0 H GLN A 45 -5.251 -8.766 2.337 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.371 -8.268 5.052 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.329 -10.819 3.376 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.575 -10.873 5.111 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.603 -9.516 4.941 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.305 -9.186 3.246 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -8.633 -10.368 1.904 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -9.191 -12.011 2.232 1.00 10.00 H new ATOM 750 N GLN A 46 -2.464 -9.588 4.273 1.00 10.00 N ATOM 751 CA GLN A 46 -1.096 -9.777 4.774 1.00 10.00 C ATOM 752 C GLN A 46 -0.381 -8.464 5.120 1.00 10.00 C ATOM 753 O GLN A 46 0.282 -8.397 6.155 1.00 10.00 O ATOM 754 CB GLN A 46 -0.296 -10.548 3.721 1.00 10.00 C ATOM 755 CG GLN A 46 -0.608 -12.048 3.802 1.00 10.00 C ATOM 756 CD GLN A 46 0.076 -12.830 2.687 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.137 -13.418 2.853 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.510 -12.860 1.509 1.00 10.00 N ATOM 0 H GLN A 46 -2.544 -9.712 3.264 1.00 10.00 H new ATOM 0 HA GLN A 46 -1.163 -10.335 5.708 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.537 -10.173 2.726 1.00 10.00 H new ATOM 0 HB3 GLN A 46 0.771 -10.384 3.874 1.00 10.00 H new ATOM 0 HG2 GLN A 46 -0.284 -12.435 4.768 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.686 -12.199 3.743 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.394 -12.371 1.367 1.00 10.00 H new ATOM 0 HE22 GLN A 46 -0.080 -13.372 0.738 1.00 10.00 H new ATOM 767 N ILE A 47 -0.537 -7.401 4.325 1.00 10.00 N ATOM 768 CA ILE A 47 -0.077 -6.049 4.675 1.00 10.00 C ATOM 769 C ILE A 47 -0.727 -5.581 5.982 1.00 10.00 C ATOM 770 O ILE A 47 -0.038 -5.041 6.842 1.00 10.00 O ATOM 771 CB ILE A 47 -0.317 -5.075 3.501 1.00 10.00 C ATOM 772 CG1 ILE A 47 0.732 -5.376 2.409 1.00 10.00 C ATOM 773 CG2 ILE A 47 -0.223 -3.605 3.950 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.426 -4.716 1.067 1.00 10.00 C ATOM 0 H ILE A 47 -0.990 -7.453 3.412 1.00 10.00 H new ATOM 0 HA ILE A 47 0.999 -6.069 4.851 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.325 -5.220 3.113 1.00 10.00 H new ATOM 0 HG12 ILE A 47 1.710 -5.041 2.754 1.00 10.00 H new ATOM 0 HG13 ILE A 47 0.797 -6.455 2.267 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.398 -2.952 3.095 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.974 -3.410 4.716 1.00 10.00 H new ATOM 0 HG23 ILE A 47 0.769 -3.412 4.357 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.206 -4.972 0.349 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.537 -5.070 0.699 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.390 -3.634 1.193 1.00 10.00 H new ATOM 786 N SER A 48 -2.011 -5.873 6.199 1.00 10.00 N ATOM 787 CA SER A 48 -2.722 -5.559 7.455 1.00 10.00 C ATOM 788 C SER A 48 -2.167 -6.302 8.685 1.00 10.00 C ATOM 789 O SER A 48 -2.390 -5.872 9.818 1.00 10.00 O ATOM 790 CB SER A 48 -4.221 -5.856 7.322 1.00 10.00 C ATOM 791 OG SER A 48 -4.810 -5.022 6.337 1.00 10.00 O ATOM 0 H SER A 48 -2.598 -6.338 5.506 1.00 10.00 H new ATOM 0 HA SER A 48 -2.559 -4.494 7.621 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.368 -6.903 7.055 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.715 -5.700 8.281 1.00 10.00 H new ATOM 0 HG SER A 48 -4.529 -5.319 5.446 1.00 10.00 H new ATOM 797 N GLN A 49 -1.414 -7.388 8.477 1.00 10.00 N ATOM 798 CA GLN A 49 -0.738 -8.182 9.511 1.00 10.00 C ATOM 799 C GLN A 49 0.738 -7.776 9.729 1.00 10.00 C ATOM 800 O GLN A 49 1.366 -8.247 10.681 1.00 10.00 O ATOM 801 CB GLN A 49 -0.866 -9.667 9.122 1.00 10.00 C ATOM 802 CG GLN A 49 -2.277 -10.200 9.403 1.00 10.00 C ATOM 803 CD GLN A 49 -2.466 -11.610 8.851 1.00 10.00 C ATOM 804 OE1 GLN A 49 -2.145 -12.611 9.481 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.987 -11.742 7.650 1.00 10.00 N ATOM 0 H GLN A 49 -1.251 -7.755 7.539 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.221 -7.993 10.470 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.633 -9.789 8.064 1.00 10.00 H new ATOM 0 HB3 GLN A 49 -0.136 -10.255 9.679 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.458 -10.202 10.478 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -3.014 -9.532 8.957 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -3.257 -10.915 7.118 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -3.121 -12.671 7.251 1.00 10.00 H new ATOM 814 N HIS A 50 1.287 -6.884 8.892 1.00 10.00 N ATOM 815 CA HIS A 50 2.700 -6.463 8.892 1.00 10.00 C ATOM 816 C HIS A 50 2.863 -4.954 8.598 1.00 10.00 C ATOM 817 O HIS A 50 3.890 -4.520 8.073 1.00 10.00 O ATOM 818 CB HIS A 50 3.477 -7.313 7.865 1.00 10.00 C ATOM 819 CG HIS A 50 3.382 -8.804 8.081 1.00 10.00 C ATOM 820 ND1 HIS A 50 2.482 -9.648 7.474 1.00 10.00 N ATOM 821 CD2 HIS A 50 4.151 -9.568 8.917 1.00 10.00 C ATOM 822 CE1 HIS A 50 2.699 -10.894 7.928 1.00 10.00 C ATOM 823 NE2 HIS A 50 3.714 -10.897 8.812 1.00 10.00 N ATOM 0 H HIS A 50 0.741 -6.417 8.168 1.00 10.00 H new ATOM 0 HA HIS A 50 3.107 -6.626 9.890 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.107 -7.080 6.866 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.527 -7.022 7.892 1.00 10.00 H new ATOM 0 HD1 HIS A 50 1.771 -9.375 6.795 1.00 10.00 H new ATOM 0 HD2 HIS A 50 4.953 -9.211 9.546 1.00 10.00 H new ATOM 0 HE1 HIS A 50 2.140 -11.767 7.627 1.00 10.00 H new ATOM 831 N GLN A 51 1.834 -4.143 8.869 1.00 10.00 N ATOM 832 CA GLN A 51 1.666 -2.812 8.271 1.00 10.00 C ATOM 833 C GLN A 51 2.798 -1.825 8.599 1.00 10.00 C ATOM 834 O GLN A 51 3.182 -1.020 7.752 1.00 10.00 O ATOM 835 CB GLN A 51 0.291 -2.254 8.678 1.00 10.00 C ATOM 836 CG GLN A 51 -0.223 -1.243 7.642 1.00 10.00 C ATOM 837 CD GLN A 51 -1.596 -0.660 7.982 1.00 10.00 C ATOM 838 OE1 GLN A 51 -2.075 -0.687 9.110 1.00 10.00 O ATOM 839 NE2 GLN A 51 -2.294 -0.104 7.013 1.00 10.00 N ATOM 0 H GLN A 51 1.087 -4.394 9.516 1.00 10.00 H new ATOM 0 HA GLN A 51 1.718 -2.932 7.189 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.422 -3.072 8.777 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.364 -1.774 9.654 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.496 -0.429 7.554 1.00 10.00 H new ATOM 0 HG3 GLN A 51 -0.275 -1.729 6.668 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -1.915 -0.070 6.066 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -3.213 0.293 7.209 1.00 10.00 H new ATOM 848 N GLU A 52 3.389 -1.917 9.795 1.00 10.00 N ATOM 849 CA GLU A 52 4.552 -1.105 10.190 1.00 10.00 C ATOM 850 C GLU A 52 5.808 -1.409 9.352 1.00 10.00 C ATOM 851 O GLU A 52 6.630 -0.518 9.132 1.00 10.00 O ATOM 852 CB GLU A 52 4.859 -1.310 11.682 1.00 10.00 C ATOM 853 CG GLU A 52 3.734 -0.788 12.588 1.00 10.00 C ATOM 854 CD GLU A 52 4.113 -0.918 14.076 1.00 10.00 C ATOM 855 OE1 GLU A 52 3.819 -1.971 14.694 1.00 10.00 O ATOM 856 OE2 GLU A 52 4.703 0.035 14.644 1.00 10.00 O ATOM 0 H GLU A 52 3.075 -2.559 10.522 1.00 10.00 H new ATOM 0 HA GLU A 52 4.286 -0.065 10.003 1.00 10.00 H new ATOM 0 HB2 GLU A 52 5.015 -2.371 11.876 1.00 10.00 H new ATOM 0 HB3 GLU A 52 5.789 -0.800 11.932 1.00 10.00 H new ATOM 0 HG2 GLU A 52 3.528 0.256 12.352 1.00 10.00 H new ATOM 0 HG3 GLU A 52 2.818 -1.346 12.393 1.00 10.00 H new ATOM 863 N HIS A 53 5.957 -2.638 8.845 1.00 10.00 N ATOM 864 CA HIS A 53 7.025 -3.006 7.908 1.00 10.00 C ATOM 865 C HIS A 53 6.689 -2.559 6.477 1.00 10.00 C ATOM 866 O HIS A 53 7.561 -2.037 5.777 1.00 10.00 O ATOM 867 CB HIS A 53 7.266 -4.524 7.947 1.00 10.00 C ATOM 868 CG HIS A 53 7.577 -5.054 9.325 1.00 10.00 C ATOM 869 ND1 HIS A 53 8.785 -4.963 9.984 1.00 10.00 N ATOM 870 CD2 HIS A 53 6.712 -5.706 10.161 1.00 10.00 C ATOM 871 CE1 HIS A 53 8.651 -5.545 11.188 1.00 10.00 C ATOM 872 NE2 HIS A 53 7.399 -6.017 11.344 1.00 10.00 N ATOM 0 H HIS A 53 5.334 -3.412 9.075 1.00 10.00 H new ATOM 0 HA HIS A 53 7.935 -2.492 8.217 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.382 -5.033 7.563 1.00 10.00 H new ATOM 0 HB3 HIS A 53 8.091 -4.769 7.278 1.00 10.00 H new ATOM 0 HD2 HIS A 53 5.680 -5.940 9.947 1.00 10.00 H new ATOM 0 HE1 HIS A 53 9.436 -5.623 11.926 1.00 10.00 H new ATOM 0 HE2 HIS A 53 7.025 -6.503 12.159 1.00 10.00 H new ATOM 880 N PHE A 54 5.425 -2.698 6.050 1.00 10.00 N ATOM 881 CA PHE A 54 4.974 -2.239 4.731 1.00 10.00 C ATOM 882 C PHE A 54 5.183 -0.735 4.566 1.00 10.00 C ATOM 883 O PHE A 54 5.829 -0.321 3.608 1.00 10.00 O ATOM 884 CB PHE A 54 3.496 -2.589 4.499 1.00 10.00 C ATOM 885 CG PHE A 54 2.959 -2.041 3.185 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.405 -2.579 1.963 1.00 10.00 C ATOM 887 CD2 PHE A 54 2.060 -0.956 3.178 1.00 10.00 C ATOM 888 CE1 PHE A 54 2.951 -2.042 0.743 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.605 -0.419 1.959 1.00 10.00 C ATOM 890 CZ PHE A 54 2.051 -0.963 0.741 1.00 10.00 C ATOM 0 H PHE A 54 4.690 -3.131 6.609 1.00 10.00 H new ATOM 0 HA PHE A 54 5.577 -2.757 3.985 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.378 -3.673 4.511 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.900 -2.194 5.322 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.098 -3.407 1.961 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.719 -0.535 4.112 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.295 -2.460 -0.192 1.00 10.00 H new ATOM 0 HE2 PHE A 54 0.914 0.411 1.959 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.702 -0.552 -0.195 1.00 10.00 H new ATOM 900 N ILE A 55 4.697 0.076 5.511 1.00 10.00 N ATOM 901 CA ILE A 55 4.765 1.543 5.442 1.00 10.00 C ATOM 902 C ILE A 55 6.215 2.054 5.383 1.00 10.00 C ATOM 903 O ILE A 55 6.478 3.044 4.701 1.00 10.00 O ATOM 904 CB ILE A 55 3.923 2.175 6.563 1.00 10.00 C ATOM 905 CG1 ILE A 55 2.435 1.928 6.215 1.00 10.00 C ATOM 906 CG2 ILE A 55 4.202 3.679 6.758 1.00 10.00 C ATOM 907 CD1 ILE A 55 1.451 2.412 7.276 1.00 10.00 C ATOM 0 H ILE A 55 4.240 -0.269 6.355 1.00 10.00 H new ATOM 0 HA ILE A 55 4.320 1.868 4.501 1.00 10.00 H new ATOM 0 HB ILE A 55 4.190 1.711 7.512 1.00 10.00 H new ATOM 0 HG12 ILE A 55 2.208 2.425 5.272 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.284 0.860 6.057 1.00 10.00 H new ATOM 0 HG21 ILE A 55 3.576 4.064 7.563 1.00 10.00 H new ATOM 0 HG22 ILE A 55 5.252 3.824 7.013 1.00 10.00 H new ATOM 0 HG23 ILE A 55 3.976 4.214 5.835 1.00 10.00 H new ATOM 0 HD11 ILE A 55 0.432 2.200 6.951 1.00 10.00 H new ATOM 0 HD12 ILE A 55 1.647 1.897 8.216 1.00 10.00 H new ATOM 0 HD13 ILE A 55 1.570 3.486 7.419 1.00 10.00 H new ATOM 919 N GLN A 56 7.179 1.376 6.013 1.00 10.00 N ATOM 920 CA GLN A 56 8.602 1.729 5.894 1.00 10.00 C ATOM 921 C GLN A 56 9.185 1.413 4.503 1.00 10.00 C ATOM 922 O GLN A 56 9.939 2.225 3.968 1.00 10.00 O ATOM 923 CB GLN A 56 9.413 1.019 6.989 1.00 10.00 C ATOM 924 CG GLN A 56 9.169 1.642 8.371 1.00 10.00 C ATOM 925 CD GLN A 56 9.914 0.885 9.468 1.00 10.00 C ATOM 926 OE1 GLN A 56 11.077 1.137 9.763 1.00 10.00 O ATOM 927 NE2 GLN A 56 9.281 -0.074 10.109 1.00 10.00 N ATOM 0 H GLN A 56 7.000 0.573 6.616 1.00 10.00 H new ATOM 0 HA GLN A 56 8.675 2.809 6.024 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.145 -0.037 7.013 1.00 10.00 H new ATOM 0 HB3 GLN A 56 10.475 1.073 6.748 1.00 10.00 H new ATOM 0 HG2 GLN A 56 9.491 2.683 8.363 1.00 10.00 H new ATOM 0 HG3 GLN A 56 8.101 1.640 8.588 1.00 10.00 H new ATOM 0 HE21 GLN A 56 8.313 -0.293 9.873 1.00 10.00 H new ATOM 0 HE22 GLN A 56 9.758 -0.598 10.842 1.00 10.00 H new ATOM 936 N MET A 57 8.819 0.285 3.880 1.00 10.00 N ATOM 937 CA MET A 57 9.255 -0.068 2.514 1.00 10.00 C ATOM 938 C MET A 57 8.563 0.801 1.447 1.00 10.00 C ATOM 939 O MET A 57 9.184 1.256 0.489 1.00 10.00 O ATOM 940 CB MET A 57 8.991 -1.558 2.253 1.00 10.00 C ATOM 941 CG MET A 57 9.873 -2.447 3.143 1.00 10.00 C ATOM 942 SD MET A 57 9.821 -4.222 2.761 1.00 10.00 S ATOM 943 CE MET A 57 10.839 -4.244 1.256 1.00 10.00 C ATOM 0 H MET A 57 8.210 -0.413 4.307 1.00 10.00 H new ATOM 0 HA MET A 57 10.325 0.127 2.441 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.941 -1.781 2.440 1.00 10.00 H new ATOM 0 HB3 MET A 57 9.183 -1.785 1.204 1.00 10.00 H new ATOM 0 HG2 MET A 57 10.905 -2.105 3.062 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.572 -2.307 4.181 1.00 10.00 H new ATOM 0 HE1 MET A 57 10.331 -4.819 0.482 1.00 10.00 H new ATOM 0 HE2 MET A 57 10.994 -3.223 0.907 1.00 10.00 H new ATOM 0 HE3 MET A 57 11.803 -4.703 1.475 1.00 10.00 H new ATOM 953 N LEU A 58 7.286 1.109 1.658 1.00 10.00 N ATOM 954 CA LEU A 58 6.487 2.112 0.968 1.00 10.00 C ATOM 955 C LEU A 58 7.134 3.514 1.014 1.00 10.00 C ATOM 956 O LEU A 58 7.220 4.181 -0.017 1.00 10.00 O ATOM 957 CB LEU A 58 5.127 1.978 1.659 1.00 10.00 C ATOM 958 CG LEU A 58 3.983 2.941 1.367 1.00 10.00 C ATOM 959 CD1 LEU A 58 4.035 4.160 2.292 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.858 3.337 -0.104 1.00 10.00 C ATOM 0 H LEU A 58 6.743 0.624 2.372 1.00 10.00 H new ATOM 0 HA LEU A 58 6.397 1.964 -0.108 1.00 10.00 H new ATOM 0 HB2 LEU A 58 4.759 0.975 1.441 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.312 2.023 2.732 1.00 10.00 H new ATOM 0 HG LEU A 58 3.068 2.390 1.584 1.00 10.00 H new ATOM 0 HD11 LEU A 58 3.206 4.829 2.060 1.00 10.00 H new ATOM 0 HD12 LEU A 58 3.958 3.833 3.329 1.00 10.00 H new ATOM 0 HD13 LEU A 58 4.978 4.687 2.147 1.00 10.00 H new ATOM 0 HD21 LEU A 58 3.020 4.024 -0.226 1.00 10.00 H new ATOM 0 HD22 LEU A 58 4.777 3.825 -0.429 1.00 10.00 H new ATOM 0 HD23 LEU A 58 3.687 2.446 -0.708 1.00 10.00 H new