USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=3 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 Set 1.1: A 25 ASN : amide:sc=-0.00569 X(o=-0.0057,f=0) USER MOD Set 1.2: A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl -167:sc= 0 (180deg=-0.102) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 23 GLN : amide:sc= 0.984 K(o=0.98,f=-0.084) USER MOD Single : A 24 GLN : amide:sc= 0.91 K(o=0.91,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.841 K(o=0.84,f=-7.1!) USER MOD Single : A 35 GLN : amide:sc= 1.13 K(o=1.1,f=-0.11) 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=-0.0017) USER MOD Single : A 45 GLN : amide:sc= -0.0754 X(o=-0.075,f=-0.083) USER MOD Single : A 46 GLN : amide:sc= 0.525 K(o=0.53,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= 0.957 K(o=0.96,f=0) USER MOD Single : A 50 HIS : no HD1:sc=-0.00752 X(o=-0.0075,f=-0.0075) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.0073) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0.805 K(o=0.81,f=-0.0078) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.575 -2.631 -7.882 1.00 10.00 N ATOM 229 CA PHE A 15 5.531 -1.947 -6.586 1.00 10.00 C ATOM 230 C PHE A 15 6.407 -0.684 -6.540 1.00 10.00 C ATOM 231 O PHE A 15 6.206 0.159 -5.669 1.00 10.00 O ATOM 232 CB PHE A 15 5.922 -2.956 -5.493 1.00 10.00 C ATOM 233 CG PHE A 15 5.102 -4.242 -5.463 1.00 10.00 C ATOM 234 CD1 PHE A 15 3.701 -4.223 -5.628 1.00 10.00 C ATOM 235 CD2 PHE A 15 5.750 -5.479 -5.284 1.00 10.00 C ATOM 236 CE1 PHE A 15 2.968 -5.424 -5.641 1.00 10.00 C ATOM 237 CE2 PHE A 15 5.024 -6.682 -5.327 1.00 10.00 C ATOM 238 CZ PHE A 15 3.630 -6.655 -5.502 1.00 10.00 C ATOM 0 HA PHE A 15 4.516 -1.589 -6.415 1.00 10.00 H new ATOM 0 HB2 PHE A 15 6.972 -3.218 -5.624 1.00 10.00 H new ATOM 0 HB3 PHE A 15 5.834 -2.467 -4.523 1.00 10.00 H new ATOM 0 HD1 PHE A 15 3.188 -3.280 -5.745 1.00 10.00 H new ATOM 0 HD2 PHE A 15 6.816 -5.504 -5.112 1.00 10.00 H new ATOM 0 HE1 PHE A 15 1.895 -5.399 -5.758 1.00 10.00 H new ATOM 0 HE2 PHE A 15 5.537 -7.627 -5.226 1.00 10.00 H new ATOM 0 HZ PHE A 15 3.069 -7.578 -5.530 1.00 10.00 H new ATOM 248 N GLN A 16 7.329 -0.478 -7.488 1.00 10.00 N ATOM 249 CA GLN A 16 7.956 0.835 -7.718 1.00 10.00 C ATOM 250 C GLN A 16 6.902 1.890 -8.103 1.00 10.00 C ATOM 251 O GLN A 16 6.861 2.978 -7.529 1.00 10.00 O ATOM 252 CB GLN A 16 9.012 0.733 -8.834 1.00 10.00 C ATOM 253 CG GLN A 16 10.276 -0.049 -8.440 1.00 10.00 C ATOM 254 CD GLN A 16 11.304 -0.095 -9.576 1.00 10.00 C ATOM 255 OE1 GLN A 16 11.514 0.862 -10.313 1.00 10.00 O ATOM 256 NE2 GLN A 16 11.986 -1.201 -9.780 1.00 10.00 N ATOM 0 H GLN A 16 7.662 -1.210 -8.115 1.00 10.00 H new ATOM 0 HA GLN A 16 8.437 1.144 -6.790 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.560 0.256 -9.703 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.301 1.739 -9.137 1.00 10.00 H new ATOM 0 HG2 GLN A 16 10.728 0.412 -7.562 1.00 10.00 H new ATOM 0 HG3 GLN A 16 10.000 -1.066 -8.160 1.00 10.00 H new ATOM 0 HE21 GLN A 16 11.832 -2.013 -9.182 1.00 10.00 H new ATOM 0 HE22 GLN A 16 12.669 -1.247 -10.536 1.00 10.00 H new ATOM 265 N GLN A 17 6.013 1.542 -9.042 1.00 10.00 N ATOM 266 CA GLN A 17 5.056 2.464 -9.671 1.00 10.00 C ATOM 267 C GLN A 17 4.035 3.094 -8.709 1.00 10.00 C ATOM 268 O GLN A 17 3.525 4.171 -9.006 1.00 10.00 O ATOM 269 CB GLN A 17 4.307 1.731 -10.795 1.00 10.00 C ATOM 270 CG GLN A 17 5.225 1.420 -11.987 1.00 10.00 C ATOM 271 CD GLN A 17 4.511 0.567 -13.034 1.00 10.00 C ATOM 272 OE1 GLN A 17 3.760 1.050 -13.872 1.00 10.00 O ATOM 273 NE2 GLN A 17 4.714 -0.733 -13.024 1.00 10.00 N ATOM 0 H GLN A 17 5.937 0.588 -9.395 1.00 10.00 H new ATOM 0 HA GLN A 17 5.652 3.292 -10.055 1.00 10.00 H new ATOM 0 HB2 GLN A 17 3.889 0.802 -10.407 1.00 10.00 H new ATOM 0 HB3 GLN A 17 3.469 2.342 -11.132 1.00 10.00 H new ATOM 0 HG2 GLN A 17 5.561 2.352 -12.442 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.115 0.898 -11.636 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.337 -1.146 -12.331 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.248 -1.327 -13.710 1.00 10.00 H new ATOM 282 N MET A 18 3.737 2.451 -7.574 1.00 10.00 N ATOM 283 CA MET A 18 2.715 2.891 -6.611 1.00 10.00 C ATOM 284 C MET A 18 3.282 3.736 -5.461 1.00 10.00 C ATOM 285 O MET A 18 2.700 4.753 -5.095 1.00 10.00 O ATOM 286 CB MET A 18 1.937 1.663 -6.123 1.00 10.00 C ATOM 287 CG MET A 18 2.777 0.643 -5.336 1.00 10.00 C ATOM 288 SD MET A 18 1.895 -0.857 -4.826 1.00 10.00 S ATOM 289 CE MET A 18 2.930 -1.362 -3.424 1.00 10.00 C ATOM 0 H MET A 18 4.208 1.592 -7.291 1.00 10.00 H new ATOM 0 HA MET A 18 2.029 3.568 -7.120 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.113 1.998 -5.493 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.496 1.163 -6.985 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.632 0.352 -5.947 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.173 1.132 -4.446 1.00 10.00 H new ATOM 0 HE1 MET A 18 2.676 -2.381 -3.133 1.00 10.00 H new ATOM 0 HE2 MET A 18 3.980 -1.317 -3.712 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.756 -0.691 -2.583 1.00 10.00 H new ATOM 299 N ARG A 19 4.466 3.398 -4.941 1.00 10.00 N ATOM 300 CA ARG A 19 5.177 4.176 -3.908 1.00 10.00 C ATOM 301 C ARG A 19 5.604 5.555 -4.405 1.00 10.00 C ATOM 302 O ARG A 19 5.544 6.528 -3.657 1.00 10.00 O ATOM 303 CB ARG A 19 6.402 3.370 -3.456 1.00 10.00 C ATOM 304 CG ARG A 19 5.963 2.020 -2.877 1.00 10.00 C ATOM 305 CD ARG A 19 7.162 1.240 -2.327 1.00 10.00 C ATOM 306 NE ARG A 19 7.928 0.610 -3.414 1.00 10.00 N ATOM 307 CZ ARG A 19 9.147 0.110 -3.345 1.00 10.00 C ATOM 308 NH1 ARG A 19 9.885 0.171 -2.276 1.00 10.00 N ATOM 309 NH2 ARG A 19 9.674 -0.490 -4.369 1.00 10.00 N ATOM 0 H ARG A 19 4.972 2.560 -5.229 1.00 10.00 H new ATOM 0 HA ARG A 19 4.496 4.346 -3.074 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.073 3.211 -4.300 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.960 3.932 -2.706 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.234 2.181 -2.082 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.467 1.433 -3.650 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.810 1.912 -1.764 1.00 10.00 H new ATOM 0 HD3 ARG A 19 6.815 0.475 -1.632 1.00 10.00 H new ATOM 0 HE ARG A 19 7.465 0.554 -4.321 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.527 0.623 -1.434 1.00 10.00 H new ATOM 0 HH12 ARG A 19 10.822 -0.233 -2.279 1.00 10.00 H new ATOM 0 HH21 ARG A 19 9.145 -0.578 -5.237 1.00 10.00 H new ATOM 0 HH22 ARG A 19 10.617 -0.873 -4.306 1.00 10.00 H new ATOM 323 N GLN A 20 5.919 5.645 -5.698 1.00 10.00 N ATOM 324 CA GLN A 20 6.142 6.900 -6.433 1.00 10.00 C ATOM 325 C GLN A 20 4.976 7.888 -6.287 1.00 10.00 C ATOM 326 O GLN A 20 5.183 9.100 -6.294 1.00 10.00 O ATOM 327 CB GLN A 20 6.317 6.591 -7.928 1.00 10.00 C ATOM 328 CG GLN A 20 7.708 6.032 -8.268 1.00 10.00 C ATOM 329 CD GLN A 20 7.818 5.467 -9.687 1.00 10.00 C ATOM 330 OE1 GLN A 20 6.978 5.667 -10.555 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.870 4.733 -9.985 1.00 10.00 N ATOM 0 H GLN A 20 6.031 4.820 -6.287 1.00 10.00 H new ATOM 0 HA GLN A 20 7.035 7.360 -6.009 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.558 5.872 -8.236 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.147 7.501 -8.504 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.447 6.823 -8.144 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.958 5.247 -7.554 1.00 10.00 H new ATOM 0 HE21 GLN A 20 9.583 4.553 -9.278 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.972 4.345 -10.923 1.00 10.00 H new ATOM 340 N ILE A 21 3.751 7.373 -6.162 1.00 10.00 N ATOM 341 CA ILE A 21 2.522 8.158 -6.055 1.00 10.00 C ATOM 342 C ILE A 21 2.356 8.665 -4.616 1.00 10.00 C ATOM 343 O ILE A 21 2.078 9.842 -4.382 1.00 10.00 O ATOM 344 CB ILE A 21 1.297 7.306 -6.482 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.618 6.465 -7.738 1.00 10.00 C ATOM 346 CG2 ILE A 21 0.091 8.231 -6.704 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.465 5.637 -8.317 1.00 10.00 C ATOM 0 H ILE A 21 3.583 6.367 -6.132 1.00 10.00 H new ATOM 0 HA ILE A 21 2.587 9.016 -6.724 1.00 10.00 H new ATOM 0 HB ILE A 21 1.051 6.600 -5.689 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.980 7.137 -8.516 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.437 5.788 -7.496 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -0.772 7.637 -7.004 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.137 8.760 -5.779 1.00 10.00 H new ATOM 0 HG23 ILE A 21 0.325 8.953 -7.487 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.813 5.092 -9.194 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.112 4.930 -7.566 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.352 6.300 -8.603 1.00 10.00 H new ATOM 359 N ILE A 22 2.590 7.784 -3.638 1.00 10.00 N ATOM 360 CA ILE A 22 2.378 8.056 -2.205 1.00 10.00 C ATOM 361 C ILE A 22 3.427 9.032 -1.659 1.00 10.00 C ATOM 362 O ILE A 22 3.121 9.891 -0.835 1.00 10.00 O ATOM 363 CB ILE A 22 2.363 6.735 -1.400 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.359 5.694 -1.952 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.036 6.983 0.082 1.00 10.00 C ATOM 366 CD1 ILE A 22 -0.010 6.246 -2.360 1.00 10.00 C ATOM 0 H ILE A 22 2.939 6.843 -3.819 1.00 10.00 H new ATOM 0 HA ILE A 22 1.405 8.534 -2.091 1.00 10.00 H new ATOM 0 HB ILE A 22 3.370 6.330 -1.503 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.807 5.207 -2.818 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.209 4.924 -1.196 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.034 6.034 0.618 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.788 7.642 0.515 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.054 7.449 0.165 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.634 5.433 -2.732 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.490 6.705 -1.495 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.118 6.993 -3.143 1.00 10.00 H new ATOM 378 N GLN A 23 4.648 8.972 -2.191 1.00 10.00 N ATOM 379 CA GLN A 23 5.744 9.904 -1.905 1.00 10.00 C ATOM 380 C GLN A 23 5.545 11.323 -2.498 1.00 10.00 C ATOM 381 O GLN A 23 6.417 12.183 -2.352 1.00 10.00 O ATOM 382 CB GLN A 23 7.049 9.227 -2.353 1.00 10.00 C ATOM 383 CG GLN A 23 7.415 8.102 -1.360 1.00 10.00 C ATOM 384 CD GLN A 23 8.713 7.363 -1.678 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.669 7.888 -2.237 1.00 10.00 O ATOM 386 NE2 GLN A 23 8.806 6.107 -1.300 1.00 10.00 N ATOM 0 H GLN A 23 4.913 8.247 -2.858 1.00 10.00 H new ATOM 0 HA GLN A 23 5.777 10.102 -0.834 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.932 8.817 -3.356 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.854 9.961 -2.400 1.00 10.00 H new ATOM 0 HG2 GLN A 23 7.493 8.530 -0.361 1.00 10.00 H new ATOM 0 HG3 GLN A 23 6.599 7.380 -1.335 1.00 10.00 H new ATOM 0 HE21 GLN A 23 8.019 5.655 -0.833 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.665 5.585 -1.473 1.00 10.00 H new ATOM 395 N GLN A 24 4.386 11.593 -3.117 1.00 10.00 N ATOM 396 CA GLN A 24 3.931 12.923 -3.573 1.00 10.00 C ATOM 397 C GLN A 24 2.539 13.268 -3.018 1.00 10.00 C ATOM 398 O GLN A 24 2.270 14.415 -2.657 1.00 10.00 O ATOM 399 CB GLN A 24 3.876 12.975 -5.110 1.00 10.00 C ATOM 400 CG GLN A 24 5.179 12.528 -5.771 1.00 10.00 C ATOM 401 CD GLN A 24 5.102 12.582 -7.296 1.00 10.00 C ATOM 402 OE1 GLN A 24 5.037 13.638 -7.913 1.00 10.00 O ATOM 403 NE2 GLN A 24 5.105 11.447 -7.963 1.00 10.00 N ATOM 0 H GLN A 24 3.707 10.860 -3.324 1.00 10.00 H new ATOM 0 HA GLN A 24 4.650 13.652 -3.199 1.00 10.00 H new ATOM 0 HB2 GLN A 24 3.062 12.341 -5.460 1.00 10.00 H new ATOM 0 HB3 GLN A 24 3.646 13.993 -5.425 1.00 10.00 H new ATOM 0 HG2 GLN A 24 5.995 13.164 -5.428 1.00 10.00 H new ATOM 0 HG3 GLN A 24 5.413 11.511 -5.457 1.00 10.00 H new ATOM 0 HE21 GLN A 24 5.159 10.561 -7.461 1.00 10.00 H new ATOM 0 HE22 GLN A 24 5.054 11.454 -8.982 1.00 10.00 H new ATOM 412 N ASN A 25 1.677 12.255 -2.898 1.00 10.00 N ATOM 413 CA ASN A 25 0.333 12.322 -2.318 1.00 10.00 C ATOM 414 C ASN A 25 0.122 11.219 -1.255 1.00 10.00 C ATOM 415 O ASN A 25 -0.490 10.184 -1.543 1.00 10.00 O ATOM 416 CB ASN A 25 -0.728 12.300 -3.438 1.00 10.00 C ATOM 417 CG ASN A 25 -1.102 13.699 -3.885 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.737 14.166 -4.956 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.845 14.413 -3.066 1.00 10.00 N ATOM 0 H ASN A 25 1.910 11.316 -3.220 1.00 10.00 H new ATOM 0 HA ASN A 25 0.219 13.267 -1.787 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.347 11.736 -4.289 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.619 11.781 -3.085 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.120 15.361 -3.322 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.146 14.018 -2.175 1.00 10.00 H new ATOM 426 N PRO A 26 0.594 11.421 -0.007 1.00 10.00 N ATOM 427 CA PRO A 26 0.420 10.454 1.080 1.00 10.00 C ATOM 428 C PRO A 26 -1.052 10.255 1.482 1.00 10.00 C ATOM 429 O PRO A 26 -1.417 9.205 2.011 1.00 10.00 O ATOM 430 CB PRO A 26 1.274 10.981 2.235 1.00 10.00 C ATOM 431 CG PRO A 26 1.319 12.485 1.990 1.00 10.00 C ATOM 432 CD PRO A 26 1.337 12.582 0.470 1.00 10.00 C ATOM 0 HA PRO A 26 0.738 9.459 0.768 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.830 10.745 3.202 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.272 10.543 2.228 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.452 12.990 2.417 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.204 12.940 2.434 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.875 13.509 0.131 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.358 12.577 0.089 1.00 10.00 H new ATOM 440 N SER A 27 -1.921 11.219 1.153 1.00 10.00 N ATOM 441 CA SER A 27 -3.385 11.119 1.229 1.00 10.00 C ATOM 442 C SER A 27 -3.988 9.949 0.431 1.00 10.00 C ATOM 443 O SER A 27 -5.110 9.530 0.722 1.00 10.00 O ATOM 444 CB SER A 27 -4.006 12.440 0.757 1.00 10.00 C ATOM 445 OG SER A 27 -3.499 12.823 -0.519 1.00 10.00 O ATOM 0 H SER A 27 -1.610 12.129 0.812 1.00 10.00 H new ATOM 0 HA SER A 27 -3.623 10.918 2.274 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.090 12.337 0.704 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.796 13.224 1.485 1.00 10.00 H new ATOM 0 HG SER A 27 -3.913 13.667 -0.796 1.00 10.00 H new ATOM 451 N LEU A 28 -3.250 9.383 -0.536 1.00 10.00 N ATOM 452 CA LEU A 28 -3.675 8.236 -1.346 1.00 10.00 C ATOM 453 C LEU A 28 -3.104 6.889 -0.869 1.00 10.00 C ATOM 454 O LEU A 28 -3.364 5.871 -1.507 1.00 10.00 O ATOM 455 CB LEU A 28 -3.339 8.490 -2.829 1.00 10.00 C ATOM 456 CG LEU A 28 -4.017 9.722 -3.459 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.729 9.714 -4.959 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.536 9.750 -3.278 1.00 10.00 C ATOM 0 H LEU A 28 -2.319 9.720 -0.781 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.755 8.148 -1.223 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.259 8.602 -2.925 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.621 7.608 -3.404 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.611 10.598 -2.952 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.201 10.579 -5.425 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.652 9.756 -5.123 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.128 8.801 -5.401 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -5.942 10.646 -3.748 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -5.974 8.867 -3.743 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.776 9.757 -2.215 1.00 10.00 H new ATOM 470 N LEU A 29 -2.375 6.831 0.253 1.00 10.00 N ATOM 471 CA LEU A 29 -1.994 5.557 0.885 1.00 10.00 C ATOM 472 C LEU A 29 -3.215 4.643 1.156 1.00 10.00 C ATOM 473 O LEU A 29 -3.207 3.504 0.681 1.00 10.00 O ATOM 474 CB LEU A 29 -1.139 5.841 2.135 1.00 10.00 C ATOM 475 CG LEU A 29 -0.666 4.590 2.902 1.00 10.00 C ATOM 476 CD1 LEU A 29 0.110 3.616 2.016 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.235 5.008 4.064 1.00 10.00 C ATOM 0 H LEU A 29 -2.034 7.656 0.746 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.380 4.984 0.190 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.263 6.416 1.834 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.715 6.469 2.815 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.561 4.083 3.261 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.419 2.754 2.607 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.526 3.284 1.195 1.00 10.00 H new ATOM 0 HD13 LEU A 29 0.992 4.114 1.613 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.567 4.121 4.604 1.00 10.00 H new ATOM 0 HD22 LEU A 29 1.102 5.544 3.678 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.321 5.657 4.740 1.00 10.00 H new ATOM 489 N PRO A 30 -4.300 5.124 1.805 1.00 10.00 N ATOM 490 CA PRO A 30 -5.571 4.396 1.903 1.00 10.00 C ATOM 491 C PRO A 30 -6.086 3.877 0.563 1.00 10.00 C ATOM 492 O PRO A 30 -6.450 2.712 0.418 1.00 10.00 O ATOM 493 CB PRO A 30 -6.581 5.397 2.477 1.00 10.00 C ATOM 494 CG PRO A 30 -5.763 6.491 3.144 1.00 10.00 C ATOM 495 CD PRO A 30 -4.350 6.356 2.582 1.00 10.00 C ATOM 0 HA PRO A 30 -5.429 3.513 2.526 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.212 5.808 1.689 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.243 4.913 3.195 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.177 7.476 2.928 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.765 6.375 4.228 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.103 7.214 1.956 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.618 6.330 3.389 1.00 10.00 H new ATOM 503 N ALA A 31 -6.078 4.761 -0.430 1.00 10.00 N ATOM 504 CA ALA A 31 -6.532 4.503 -1.787 1.00 10.00 C ATOM 505 C ALA A 31 -5.645 3.502 -2.561 1.00 10.00 C ATOM 506 O ALA A 31 -6.087 2.974 -3.584 1.00 10.00 O ATOM 507 CB ALA A 31 -6.646 5.865 -2.481 1.00 10.00 C ATOM 0 H ALA A 31 -5.741 5.715 -0.303 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.501 4.004 -1.763 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -6.985 5.723 -3.507 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.362 6.488 -1.945 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.672 6.354 -2.485 1.00 10.00 H new ATOM 513 N LEU A 32 -4.437 3.184 -2.071 1.00 10.00 N ATOM 514 CA LEU A 32 -3.551 2.181 -2.665 1.00 10.00 C ATOM 515 C LEU A 32 -3.714 0.839 -1.955 1.00 10.00 C ATOM 516 O LEU A 32 -3.821 -0.191 -2.612 1.00 10.00 O ATOM 517 CB LEU A 32 -2.107 2.687 -2.563 1.00 10.00 C ATOM 518 CG LEU A 32 -1.027 1.696 -3.027 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.270 1.230 -4.463 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.345 2.364 -2.903 1.00 10.00 C ATOM 0 H LEU A 32 -4.046 3.625 -1.239 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.808 2.029 -3.713 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -2.017 3.599 -3.153 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -1.907 2.957 -1.526 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.067 0.811 -2.392 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.487 0.531 -4.756 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.240 0.736 -4.526 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.257 2.091 -5.132 1.00 10.00 H new ATOM 0 HD21 LEU A 32 1.119 1.669 -3.230 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.372 3.257 -3.527 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.522 2.642 -1.864 1.00 10.00 H new ATOM 532 N LEU A 33 -3.829 0.850 -0.628 1.00 10.00 N ATOM 533 CA LEU A 33 -4.215 -0.321 0.161 1.00 10.00 C ATOM 534 C LEU A 33 -5.564 -0.876 -0.325 1.00 10.00 C ATOM 535 O LEU A 33 -5.695 -2.074 -0.572 1.00 10.00 O ATOM 536 CB LEU A 33 -4.252 0.089 1.641 1.00 10.00 C ATOM 537 CG LEU A 33 -2.864 0.466 2.197 1.00 10.00 C ATOM 538 CD1 LEU A 33 -3.026 1.446 3.354 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.103 -0.768 2.680 1.00 10.00 C ATOM 0 H LEU A 33 -3.655 1.681 -0.063 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.489 -1.125 0.038 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -4.928 0.936 1.761 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.662 -0.732 2.229 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.291 0.927 1.392 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -2.044 1.712 3.746 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.531 2.345 3.001 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.619 0.983 4.143 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.129 -0.467 3.066 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.670 -1.259 3.471 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -1.966 -1.460 1.849 1.00 10.00 H new ATOM 551 N GLN A 34 -6.538 0.001 -0.595 1.00 10.00 N ATOM 552 CA GLN A 34 -7.787 -0.377 -1.257 1.00 10.00 C ATOM 553 C GLN A 34 -7.587 -1.001 -2.646 1.00 10.00 C ATOM 554 O GLN A 34 -8.340 -1.912 -2.999 1.00 10.00 O ATOM 555 CB GLN A 34 -8.721 0.841 -1.370 1.00 10.00 C ATOM 556 CG GLN A 34 -9.524 1.095 -0.082 1.00 10.00 C ATOM 557 CD GLN A 34 -10.866 1.758 -0.385 1.00 10.00 C ATOM 558 OE1 GLN A 34 -11.727 1.178 -1.040 1.00 10.00 O ATOM 559 NE2 GLN A 34 -11.105 2.972 0.062 1.00 10.00 N ATOM 0 H GLN A 34 -6.480 0.992 -0.360 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.237 -1.146 -0.629 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.130 1.726 -1.605 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.411 0.689 -2.200 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -9.691 0.151 0.437 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -8.946 1.730 0.590 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -10.397 3.463 0.607 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -11.999 3.422 -0.137 1.00 10.00 H new ATOM 568 N GLN A 35 -6.597 -0.560 -3.432 1.00 10.00 N ATOM 569 CA GLN A 35 -6.369 -1.062 -4.785 1.00 10.00 C ATOM 570 C GLN A 35 -5.658 -2.423 -4.774 1.00 10.00 C ATOM 571 O GLN A 35 -6.010 -3.308 -5.555 1.00 10.00 O ATOM 572 CB GLN A 35 -5.579 0.003 -5.558 1.00 10.00 C ATOM 573 CG GLN A 35 -5.404 -0.333 -7.040 1.00 10.00 C ATOM 574 CD GLN A 35 -6.725 -0.432 -7.810 1.00 10.00 C ATOM 575 OE1 GLN A 35 -7.655 0.343 -7.625 1.00 10.00 O ATOM 576 NE2 GLN A 35 -6.872 -1.388 -8.700 1.00 10.00 N ATOM 0 H GLN A 35 -5.932 0.157 -3.143 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.322 -1.237 -5.283 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -6.090 0.962 -5.467 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -4.597 0.121 -5.100 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -4.779 0.430 -7.505 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -4.871 -1.279 -7.128 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -6.112 -2.046 -8.872 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -7.746 -1.472 -9.219 1.00 10.00 H new ATOM 585 N ILE A 36 -4.740 -2.633 -3.826 1.00 10.00 N ATOM 586 CA ILE A 36 -4.215 -3.960 -3.481 1.00 10.00 C ATOM 587 C ILE A 36 -5.389 -4.874 -3.086 1.00 10.00 C ATOM 588 O ILE A 36 -5.473 -5.988 -3.584 1.00 10.00 O ATOM 589 CB ILE A 36 -3.129 -3.861 -2.389 1.00 10.00 C ATOM 590 CG1 ILE A 36 -1.941 -2.995 -2.880 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.599 -5.258 -1.991 1.00 10.00 C ATOM 592 CD1 ILE A 36 -0.990 -2.585 -1.754 1.00 10.00 C ATOM 0 H ILE A 36 -4.335 -1.880 -3.270 1.00 10.00 H new ATOM 0 HA ILE A 36 -3.721 -4.404 -4.346 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.590 -3.396 -1.517 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.383 -3.549 -3.635 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.329 -2.099 -3.364 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -1.836 -5.152 -1.220 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.420 -5.863 -1.607 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.167 -5.746 -2.865 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.180 -1.981 -2.163 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.536 -2.004 -1.010 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.575 -3.477 -1.285 1.00 10.00 H new ATOM 604 N GLY A 37 -6.365 -4.397 -2.303 1.00 10.00 N ATOM 605 CA GLY A 37 -7.595 -5.140 -1.997 1.00 10.00 C ATOM 606 C GLY A 37 -8.464 -5.517 -3.211 1.00 10.00 C ATOM 607 O GLY A 37 -9.082 -6.583 -3.195 1.00 10.00 O ATOM 0 H GLY A 37 -6.323 -3.479 -1.861 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.324 -6.054 -1.469 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.198 -4.543 -1.313 1.00 10.00 H new ATOM 611 N ARG A 38 -8.502 -4.697 -4.275 1.00 10.00 N ATOM 612 CA ARG A 38 -9.247 -5.005 -5.518 1.00 10.00 C ATOM 613 C ARG A 38 -8.637 -6.145 -6.346 1.00 10.00 C ATOM 614 O ARG A 38 -9.378 -6.879 -6.999 1.00 10.00 O ATOM 615 CB ARG A 38 -9.402 -3.762 -6.415 1.00 10.00 C ATOM 616 CG ARG A 38 -10.182 -2.579 -5.816 1.00 10.00 C ATOM 617 CD ARG A 38 -11.469 -2.969 -5.073 1.00 10.00 C ATOM 618 NE ARG A 38 -12.266 -1.784 -4.696 1.00 10.00 N ATOM 619 CZ ARG A 38 -12.149 -1.050 -3.602 1.00 10.00 C ATOM 620 NH1 ARG A 38 -11.227 -1.248 -2.707 1.00 10.00 N ATOM 621 NH2 ARG A 38 -12.964 -0.066 -3.362 1.00 10.00 N ATOM 0 H ARG A 38 -8.018 -3.800 -4.302 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.226 -5.338 -5.172 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.407 -3.412 -6.688 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -9.897 -4.066 -7.337 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -9.529 -2.043 -5.127 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -10.437 -1.886 -6.618 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -12.069 -3.624 -5.705 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -11.214 -3.535 -4.177 1.00 10.00 H new ATOM 0 HE ARG A 38 -12.990 -1.499 -5.355 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -10.549 -2.000 -2.831 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -11.182 -0.652 -1.881 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -13.710 0.151 -4.023 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -12.858 0.489 -2.513 1.00 10.00 H new ATOM 635 N GLU A 39 -7.312 -6.305 -6.328 1.00 10.00 N ATOM 636 CA GLU A 39 -6.566 -7.165 -7.256 1.00 10.00 C ATOM 637 C GLU A 39 -5.802 -8.315 -6.569 1.00 10.00 C ATOM 638 O GLU A 39 -5.575 -9.368 -7.169 1.00 10.00 O ATOM 639 CB GLU A 39 -5.575 -6.253 -7.989 1.00 10.00 C ATOM 640 CG GLU A 39 -6.252 -5.337 -9.014 1.00 10.00 C ATOM 641 CD GLU A 39 -5.210 -4.493 -9.771 1.00 10.00 C ATOM 642 OE1 GLU A 39 -4.652 -4.975 -10.788 1.00 10.00 O ATOM 643 OE2 GLU A 39 -4.957 -3.332 -9.365 1.00 10.00 O ATOM 0 H GLU A 39 -6.712 -5.830 -5.653 1.00 10.00 H new ATOM 0 HA GLU A 39 -7.275 -7.651 -7.926 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -5.043 -5.642 -7.259 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -4.830 -6.867 -8.495 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -6.823 -5.937 -9.722 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -6.960 -4.680 -8.509 1.00 10.00 H new ATOM 650 N ASN A 40 -5.441 -8.129 -5.299 1.00 10.00 N ATOM 651 CA ASN A 40 -4.646 -9.015 -4.450 1.00 10.00 C ATOM 652 C ASN A 40 -5.140 -8.948 -2.981 1.00 10.00 C ATOM 653 O ASN A 40 -4.370 -8.564 -2.094 1.00 10.00 O ATOM 654 CB ASN A 40 -3.160 -8.606 -4.520 1.00 10.00 C ATOM 655 CG ASN A 40 -2.432 -8.890 -5.815 1.00 10.00 C ATOM 656 OD1 ASN A 40 -2.566 -8.206 -6.819 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.556 -9.869 -5.788 1.00 10.00 N ATOM 0 H ASN A 40 -5.720 -7.286 -4.797 1.00 10.00 H new ATOM 0 HA ASN A 40 -4.759 -10.038 -4.809 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -3.093 -7.536 -4.321 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.630 -9.114 -3.714 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -0.982 -10.063 -6.609 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.450 -10.435 -4.946 1.00 10.00 H new ATOM 664 N PRO A 41 -6.398 -9.313 -2.664 1.00 10.00 N ATOM 665 CA PRO A 41 -6.911 -9.259 -1.290 1.00 10.00 C ATOM 666 C PRO A 41 -6.078 -10.085 -0.291 1.00 10.00 C ATOM 667 O PRO A 41 -6.011 -9.747 0.889 1.00 10.00 O ATOM 668 CB PRO A 41 -8.371 -9.712 -1.380 1.00 10.00 C ATOM 669 CG PRO A 41 -8.404 -10.568 -2.641 1.00 10.00 C ATOM 670 CD PRO A 41 -7.409 -9.859 -3.555 1.00 10.00 C ATOM 0 HA PRO A 41 -6.837 -8.249 -0.887 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.669 -10.283 -0.500 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.050 -8.863 -1.454 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.106 -11.597 -2.440 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.401 -10.605 -3.079 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -6.969 -10.552 -4.272 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -7.895 -9.071 -4.130 1.00 10.00 H new ATOM 678 N GLN A 42 -5.371 -11.114 -0.767 1.00 10.00 N ATOM 679 CA GLN A 42 -4.430 -11.924 0.019 1.00 10.00 C ATOM 680 C GLN A 42 -3.160 -11.153 0.403 1.00 10.00 C ATOM 681 O GLN A 42 -2.715 -11.229 1.549 1.00 10.00 O ATOM 682 CB GLN A 42 -4.038 -13.169 -0.789 1.00 10.00 C ATOM 683 CG GLN A 42 -5.274 -13.946 -1.258 1.00 10.00 C ATOM 684 CD GLN A 42 -4.924 -15.290 -1.899 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.010 -15.416 -2.705 1.00 10.00 O ATOM 686 NE2 GLN A 42 -5.631 -16.354 -1.572 1.00 10.00 N ATOM 0 H GLN A 42 -5.438 -11.417 -1.739 1.00 10.00 H new ATOM 0 HA GLN A 42 -4.935 -12.201 0.944 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.444 -12.871 -1.653 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.409 -13.817 -0.179 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -5.935 -14.116 -0.408 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -5.827 -13.340 -1.975 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -6.396 -16.272 -0.903 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -5.412 -17.259 -1.988 1.00 10.00 H new ATOM 695 N LEU A 43 -2.572 -10.391 -0.528 1.00 10.00 N ATOM 696 CA LEU A 43 -1.473 -9.465 -0.226 1.00 10.00 C ATOM 697 C LEU A 43 -1.954 -8.309 0.651 1.00 10.00 C ATOM 698 O LEU A 43 -1.204 -7.823 1.491 1.00 10.00 O ATOM 699 CB LEU A 43 -0.875 -8.925 -1.540 1.00 10.00 C ATOM 700 CG LEU A 43 0.361 -8.023 -1.371 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.473 -8.654 -0.529 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.934 -7.664 -2.742 1.00 10.00 C ATOM 0 H LEU A 43 -2.844 -10.399 -1.511 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.705 -10.007 0.325 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.605 -9.770 -2.173 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.646 -8.364 -2.069 1.00 10.00 H new ATOM 0 HG LEU A 43 0.014 -7.136 -0.840 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.311 -7.960 -0.454 1.00 10.00 H new ATOM 0 HD12 LEU A 43 1.093 -8.874 0.469 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.808 -9.577 -1.002 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.808 -7.026 -2.615 1.00 10.00 H new ATOM 0 HD22 LEU A 43 1.223 -8.575 -3.266 1.00 10.00 H new ATOM 0 HD23 LEU A 43 0.180 -7.135 -3.324 1.00 10.00 H new ATOM 714 N LEU A 44 -3.211 -7.898 0.491 1.00 10.00 N ATOM 715 CA LEU A 44 -3.770 -6.789 1.277 1.00 10.00 C ATOM 716 C LEU A 44 -3.896 -7.165 2.754 1.00 10.00 C ATOM 717 O LEU A 44 -3.340 -6.507 3.630 1.00 10.00 O ATOM 718 CB LEU A 44 -5.133 -6.379 0.705 1.00 10.00 C ATOM 719 CG LEU A 44 -5.682 -5.016 1.173 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.741 -5.164 2.256 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.648 -3.988 1.642 1.00 10.00 C ATOM 0 H LEU A 44 -3.864 -8.313 -0.174 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.087 -5.942 1.210 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.058 -6.364 -0.382 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -5.860 -7.149 0.964 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.113 -4.618 0.255 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.098 -4.178 2.553 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.575 -5.751 1.871 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.310 -5.670 3.120 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.156 -3.073 1.945 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.092 -4.391 2.488 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -3.959 -3.767 0.827 1.00 10.00 H new ATOM 733 N GLN A 45 -4.575 -8.280 3.005 1.00 10.00 N ATOM 734 CA GLN A 45 -4.694 -8.894 4.335 1.00 10.00 C ATOM 735 C GLN A 45 -3.338 -9.248 4.983 1.00 10.00 C ATOM 736 O GLN A 45 -3.236 -9.278 6.209 1.00 10.00 O ATOM 737 CB GLN A 45 -5.607 -10.131 4.268 1.00 10.00 C ATOM 738 CG GLN A 45 -7.088 -9.784 4.030 1.00 10.00 C ATOM 739 CD GLN A 45 -7.719 -9.044 5.210 1.00 10.00 C ATOM 740 OE1 GLN A 45 -7.804 -7.824 5.245 1.00 10.00 O ATOM 741 NE2 GLN A 45 -8.185 -9.745 6.224 1.00 10.00 N ATOM 0 H GLN A 45 -5.070 -8.797 2.279 1.00 10.00 H new ATOM 0 HA GLN A 45 -5.142 -8.140 4.983 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.262 -10.786 3.468 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.517 -10.691 5.199 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.173 -9.169 3.134 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.646 -10.701 3.842 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -8.123 -10.763 6.212 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.608 -9.270 7.021 1.00 10.00 H new ATOM 750 N GLN A 46 -2.283 -9.495 4.202 1.00 10.00 N ATOM 751 CA GLN A 46 -0.908 -9.620 4.704 1.00 10.00 C ATOM 752 C GLN A 46 -0.271 -8.263 5.040 1.00 10.00 C ATOM 753 O GLN A 46 0.292 -8.100 6.122 1.00 10.00 O ATOM 754 CB GLN A 46 -0.079 -10.346 3.637 1.00 10.00 C ATOM 755 CG GLN A 46 -0.308 -11.859 3.725 1.00 10.00 C ATOM 756 CD GLN A 46 0.415 -12.609 2.609 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.533 -13.089 2.754 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.202 -12.732 1.454 1.00 10.00 N ATOM 0 H GLN A 46 -2.358 -9.615 3.192 1.00 10.00 H new ATOM 0 HA GLN A 46 -0.930 -10.184 5.637 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.355 -9.987 2.646 1.00 10.00 H new ATOM 0 HB3 GLN A 46 0.979 -10.123 3.774 1.00 10.00 H new ATOM 0 HG2 GLN A 46 0.039 -12.223 4.692 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.376 -12.068 3.671 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.133 -12.334 1.328 1.00 10.00 H new ATOM 0 HE22 GLN A 46 0.250 -13.225 0.684 1.00 10.00 H new ATOM 767 N ILE A 47 -0.383 -7.269 4.156 1.00 10.00 N ATOM 768 CA ILE A 47 0.105 -5.903 4.387 1.00 10.00 C ATOM 769 C ILE A 47 -0.556 -5.267 5.616 1.00 10.00 C ATOM 770 O ILE A 47 0.133 -4.608 6.389 1.00 10.00 O ATOM 771 CB ILE A 47 -0.052 -5.057 3.102 1.00 10.00 C ATOM 772 CG1 ILE A 47 1.078 -5.469 2.130 1.00 10.00 C ATOM 773 CG2 ILE A 47 -0.009 -3.544 3.386 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.920 -4.892 0.724 1.00 10.00 C ATOM 0 H ILE A 47 -0.822 -7.390 3.244 1.00 10.00 H new ATOM 0 HA ILE A 47 1.170 -5.942 4.617 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.031 -5.249 2.662 1.00 10.00 H new ATOM 0 HG12 ILE A 47 2.034 -5.145 2.541 1.00 10.00 H new ATOM 0 HG13 ILE A 47 1.111 -6.557 2.065 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.123 -2.995 2.451 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.819 -3.278 4.065 1.00 10.00 H new ATOM 0 HG23 ILE A 47 0.946 -3.287 3.843 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.749 -5.224 0.099 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.020 -5.237 0.293 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.918 -3.803 0.776 1.00 10.00 H new ATOM 786 N SER A 48 -1.848 -5.496 5.861 1.00 10.00 N ATOM 787 CA SER A 48 -2.534 -4.968 7.054 1.00 10.00 C ATOM 788 C SER A 48 -2.064 -5.636 8.357 1.00 10.00 C ATOM 789 O SER A 48 -1.928 -4.966 9.383 1.00 10.00 O ATOM 790 CB SER A 48 -4.056 -5.074 6.910 1.00 10.00 C ATOM 791 OG SER A 48 -4.481 -6.424 6.858 1.00 10.00 O ATOM 0 H SER A 48 -2.448 -6.047 5.247 1.00 10.00 H new ATOM 0 HA SER A 48 -2.262 -3.915 7.123 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.537 -4.572 7.749 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.374 -4.557 6.005 1.00 10.00 H new ATOM 0 HG SER A 48 -5.456 -6.457 6.768 1.00 10.00 H new ATOM 797 N GLN A 49 -1.730 -6.931 8.310 1.00 10.00 N ATOM 798 CA GLN A 49 -1.112 -7.688 9.411 1.00 10.00 C ATOM 799 C GLN A 49 0.353 -7.294 9.707 1.00 10.00 C ATOM 800 O GLN A 49 0.864 -7.620 10.780 1.00 10.00 O ATOM 801 CB GLN A 49 -1.216 -9.194 9.097 1.00 10.00 C ATOM 802 CG GLN A 49 -2.606 -9.738 9.461 1.00 10.00 C ATOM 803 CD GLN A 49 -2.732 -11.224 9.134 1.00 10.00 C ATOM 804 OE1 GLN A 49 -2.542 -12.097 9.972 1.00 10.00 O ATOM 805 NE2 GLN A 49 -3.055 -11.568 7.907 1.00 10.00 N ATOM 0 H GLN A 49 -1.886 -7.501 7.479 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.662 -7.440 10.319 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -1.022 -9.362 8.038 1.00 10.00 H new ATOM 0 HB3 GLN A 49 -0.452 -9.738 9.652 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.791 -9.582 10.524 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -3.369 -9.180 8.919 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -3.215 -10.849 7.201 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -3.145 -12.554 7.661 1.00 10.00 H new ATOM 814 N HIS A 50 1.019 -6.573 8.797 1.00 10.00 N ATOM 815 CA HIS A 50 2.451 -6.235 8.861 1.00 10.00 C ATOM 816 C HIS A 50 2.732 -4.749 8.537 1.00 10.00 C ATOM 817 O HIS A 50 3.840 -4.392 8.127 1.00 10.00 O ATOM 818 CB HIS A 50 3.219 -7.184 7.918 1.00 10.00 C ATOM 819 CG HIS A 50 3.047 -8.659 8.208 1.00 10.00 C ATOM 820 ND1 HIS A 50 3.171 -9.283 9.431 1.00 10.00 N ATOM 821 CD2 HIS A 50 2.748 -9.634 7.293 1.00 10.00 C ATOM 822 CE1 HIS A 50 2.940 -10.594 9.261 1.00 10.00 C ATOM 823 NE2 HIS A 50 2.680 -10.862 7.968 1.00 10.00 N ATOM 0 H HIS A 50 0.563 -6.195 7.967 1.00 10.00 H new ATOM 0 HA HIS A 50 2.798 -6.373 9.885 1.00 10.00 H new ATOM 0 HB2 HIS A 50 2.898 -6.991 6.894 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.280 -6.941 7.970 1.00 10.00 H new ATOM 0 HD2 HIS A 50 2.592 -9.483 6.235 1.00 10.00 H new ATOM 0 HE1 HIS A 50 2.960 -11.330 10.051 1.00 10.00 H new ATOM 0 HE2 HIS A 50 2.475 -11.774 7.561 1.00 10.00 H new ATOM 831 N GLN A 51 1.732 -3.873 8.690 1.00 10.00 N ATOM 832 CA GLN A 51 1.713 -2.520 8.118 1.00 10.00 C ATOM 833 C GLN A 51 2.870 -1.615 8.571 1.00 10.00 C ATOM 834 O GLN A 51 3.355 -0.794 7.792 1.00 10.00 O ATOM 835 CB GLN A 51 0.347 -1.884 8.427 1.00 10.00 C ATOM 836 CG GLN A 51 0.030 -0.737 7.459 1.00 10.00 C ATOM 837 CD GLN A 51 -1.349 -0.124 7.710 1.00 10.00 C ATOM 838 OE1 GLN A 51 -1.738 0.181 8.831 1.00 10.00 O ATOM 839 NE2 GLN A 51 -2.147 0.084 6.683 1.00 10.00 N ATOM 0 H GLN A 51 0.893 -4.090 9.228 1.00 10.00 H new ATOM 0 HA GLN A 51 1.862 -2.619 7.043 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.432 -2.643 8.361 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.342 -1.510 9.451 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.791 0.037 7.556 1.00 10.00 H new ATOM 0 HG3 GLN A 51 0.079 -1.106 6.435 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -1.842 -0.163 5.742 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -3.070 0.492 6.829 1.00 10.00 H new ATOM 848 N GLU A 52 3.366 -1.797 9.798 1.00 10.00 N ATOM 849 CA GLU A 52 4.531 -1.069 10.323 1.00 10.00 C ATOM 850 C GLU A 52 5.814 -1.319 9.509 1.00 10.00 C ATOM 851 O GLU A 52 6.642 -0.415 9.394 1.00 10.00 O ATOM 852 CB GLU A 52 4.759 -1.433 11.800 1.00 10.00 C ATOM 853 CG GLU A 52 3.600 -0.978 12.698 1.00 10.00 C ATOM 854 CD GLU A 52 3.894 -1.278 14.180 1.00 10.00 C ATOM 855 OE1 GLU A 52 3.562 -2.392 14.658 1.00 10.00 O ATOM 856 OE2 GLU A 52 4.450 -0.400 14.886 1.00 10.00 O ATOM 0 H GLU A 52 2.968 -2.460 10.464 1.00 10.00 H new ATOM 0 HA GLU A 52 4.306 -0.006 10.234 1.00 10.00 H new ATOM 0 HB2 GLU A 52 4.884 -2.512 11.891 1.00 10.00 H new ATOM 0 HB3 GLU A 52 5.685 -0.975 12.146 1.00 10.00 H new ATOM 0 HG2 GLU A 52 3.433 0.091 12.567 1.00 10.00 H new ATOM 0 HG3 GLU A 52 2.683 -1.484 12.397 1.00 10.00 H new ATOM 863 N HIS A 53 5.959 -2.505 8.901 1.00 10.00 N ATOM 864 CA HIS A 53 7.046 -2.858 7.975 1.00 10.00 C ATOM 865 C HIS A 53 6.735 -2.440 6.531 1.00 10.00 C ATOM 866 O HIS A 53 7.641 -2.008 5.815 1.00 10.00 O ATOM 867 CB HIS A 53 7.292 -4.375 8.021 1.00 10.00 C ATOM 868 CG HIS A 53 7.613 -4.907 9.395 1.00 10.00 C ATOM 869 ND1 HIS A 53 6.737 -5.541 10.248 1.00 10.00 N ATOM 870 CD2 HIS A 53 8.825 -4.854 10.028 1.00 10.00 C ATOM 871 CE1 HIS A 53 7.403 -5.863 11.370 1.00 10.00 C ATOM 872 NE2 HIS A 53 8.686 -5.464 11.283 1.00 10.00 N ATOM 0 H HIS A 53 5.301 -3.271 9.045 1.00 10.00 H new ATOM 0 HA HIS A 53 7.937 -2.317 8.295 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.407 -4.887 7.643 1.00 10.00 H new ATOM 0 HB3 HIS A 53 8.114 -4.619 7.348 1.00 10.00 H new ATOM 0 HD2 HIS A 53 9.730 -4.419 9.631 1.00 10.00 H new ATOM 0 HE1 HIS A 53 6.971 -6.370 12.220 1.00 10.00 H new ATOM 0 HE2 HIS A 53 9.412 -5.582 11.989 1.00 10.00 H new ATOM 880 N PHE A 54 5.467 -2.511 6.103 1.00 10.00 N ATOM 881 CA PHE A 54 5.059 -2.034 4.775 1.00 10.00 C ATOM 882 C PHE A 54 5.362 -0.546 4.610 1.00 10.00 C ATOM 883 O PHE A 54 5.980 -0.167 3.618 1.00 10.00 O ATOM 884 CB PHE A 54 3.566 -2.290 4.526 1.00 10.00 C ATOM 885 CG PHE A 54 3.095 -1.789 3.170 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.562 -2.398 1.990 1.00 10.00 C ATOM 887 CD2 PHE A 54 2.210 -0.694 3.084 1.00 10.00 C ATOM 888 CE1 PHE A 54 3.153 -1.918 0.733 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.791 -0.222 1.826 1.00 10.00 C ATOM 890 CZ PHE A 54 2.264 -0.831 0.651 1.00 10.00 C ATOM 0 H PHE A 54 4.704 -2.896 6.660 1.00 10.00 H new ATOM 0 HA PHE A 54 5.635 -2.594 4.039 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.369 -3.359 4.600 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.984 -1.804 5.309 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.238 -3.238 2.050 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.853 -0.217 3.985 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.521 -2.384 -0.169 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.105 0.610 1.763 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.945 -0.465 -0.314 1.00 10.00 H new ATOM 900 N ILE A 55 5.004 0.287 5.597 1.00 10.00 N ATOM 901 CA ILE A 55 5.269 1.734 5.569 1.00 10.00 C ATOM 902 C ILE A 55 6.770 2.038 5.417 1.00 10.00 C ATOM 903 O ILE A 55 7.113 2.989 4.723 1.00 10.00 O ATOM 904 CB ILE A 55 4.597 2.464 6.743 1.00 10.00 C ATOM 905 CG1 ILE A 55 3.069 2.436 6.489 1.00 10.00 C ATOM 906 CG2 ILE A 55 5.104 3.913 6.917 1.00 10.00 C ATOM 907 CD1 ILE A 55 2.236 2.953 7.659 1.00 10.00 C ATOM 0 H ILE A 55 4.521 -0.024 6.440 1.00 10.00 H new ATOM 0 HA ILE A 55 4.800 2.141 4.673 1.00 10.00 H new ATOM 0 HB ILE A 55 4.849 1.956 7.674 1.00 10.00 H new ATOM 0 HG12 ILE A 55 2.847 3.035 5.606 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.767 1.413 6.265 1.00 10.00 H new ATOM 0 HG21 ILE A 55 4.594 4.378 7.761 1.00 10.00 H new ATOM 0 HG22 ILE A 55 6.178 3.903 7.103 1.00 10.00 H new ATOM 0 HG23 ILE A 55 4.898 4.482 6.010 1.00 10.00 H new ATOM 0 HD11 ILE A 55 1.178 2.901 7.403 1.00 10.00 H new ATOM 0 HD12 ILE A 55 2.427 2.340 8.540 1.00 10.00 H new ATOM 0 HD13 ILE A 55 2.508 3.987 7.870 1.00 10.00 H new ATOM 919 N GLN A 56 7.678 1.217 5.963 1.00 10.00 N ATOM 920 CA GLN A 56 9.120 1.394 5.728 1.00 10.00 C ATOM 921 C GLN A 56 9.471 1.254 4.235 1.00 10.00 C ATOM 922 O GLN A 56 10.106 2.133 3.656 1.00 10.00 O ATOM 923 CB GLN A 56 9.967 0.408 6.562 1.00 10.00 C ATOM 924 CG GLN A 56 9.660 0.360 8.064 1.00 10.00 C ATOM 925 CD GLN A 56 9.468 1.724 8.727 1.00 10.00 C ATOM 926 OE1 GLN A 56 10.288 2.628 8.624 1.00 10.00 O ATOM 927 NE2 GLN A 56 8.375 1.919 9.433 1.00 10.00 N ATOM 0 H GLN A 56 7.443 0.429 6.566 1.00 10.00 H new ATOM 0 HA GLN A 56 9.363 2.407 6.050 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.832 -0.593 6.152 1.00 10.00 H new ATOM 0 HB3 GLN A 56 11.018 0.666 6.434 1.00 10.00 H new ATOM 0 HG2 GLN A 56 8.757 -0.232 8.217 1.00 10.00 H new ATOM 0 HG3 GLN A 56 10.473 -0.162 8.569 1.00 10.00 H new ATOM 0 HE21 GLN A 56 7.687 1.172 9.524 1.00 10.00 H new ATOM 0 HE22 GLN A 56 8.216 2.817 9.889 1.00 10.00 H new ATOM 936 N MET A 57 9.004 0.185 3.586 1.00 10.00 N ATOM 937 CA MET A 57 9.266 -0.106 2.166 1.00 10.00 C ATOM 938 C MET A 57 8.581 0.903 1.229 1.00 10.00 C ATOM 939 O MET A 57 9.149 1.316 0.218 1.00 10.00 O ATOM 940 CB MET A 57 8.780 -1.532 1.855 1.00 10.00 C ATOM 941 CG MET A 57 9.540 -2.573 2.683 1.00 10.00 C ATOM 942 SD MET A 57 8.943 -4.268 2.482 1.00 10.00 S ATOM 943 CE MET A 57 9.761 -4.989 3.927 1.00 10.00 C ATOM 0 H MET A 57 8.421 -0.519 4.038 1.00 10.00 H new ATOM 0 HA MET A 57 10.339 -0.022 1.992 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.713 -1.608 2.063 1.00 10.00 H new ATOM 0 HB3 MET A 57 8.914 -1.741 0.794 1.00 10.00 H new ATOM 0 HG2 MET A 57 10.595 -2.537 2.410 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.474 -2.300 3.736 1.00 10.00 H new ATOM 0 HE1 MET A 57 9.520 -6.050 3.990 1.00 10.00 H new ATOM 0 HE2 MET A 57 10.840 -4.867 3.833 1.00 10.00 H new ATOM 0 HE3 MET A 57 9.417 -4.484 4.830 1.00 10.00 H new ATOM 953 N LEU A 58 7.369 1.317 1.593 1.00 10.00 N ATOM 954 CA LEU A 58 6.517 2.339 0.990 1.00 10.00 C ATOM 955 C LEU A 58 7.109 3.763 1.053 1.00 10.00 C ATOM 956 O LEU A 58 6.890 4.559 0.140 1.00 10.00 O ATOM 957 CB LEU A 58 5.208 2.156 1.760 1.00 10.00 C ATOM 958 CG LEU A 58 4.004 3.065 1.552 1.00 10.00 C ATOM 959 CD1 LEU A 58 4.089 4.315 2.436 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.714 3.378 0.084 1.00 10.00 C ATOM 0 H LEU A 58 6.912 0.900 2.404 1.00 10.00 H new ATOM 0 HA LEU A 58 6.392 2.223 -0.087 1.00 10.00 H new ATOM 0 HB2 LEU A 58 4.869 1.139 1.562 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.459 2.208 2.819 1.00 10.00 H new ATOM 0 HG LEU A 58 3.131 2.502 1.881 1.00 10.00 H new ATOM 0 HD11 LEU A 58 3.215 4.943 2.264 1.00 10.00 H new ATOM 0 HD12 LEU A 58 4.121 4.018 3.484 1.00 10.00 H new ATOM 0 HD13 LEU A 58 4.992 4.874 2.189 1.00 10.00 H new ATOM 0 HD21 LEU A 58 2.843 4.030 0.016 1.00 10.00 H new ATOM 0 HD22 LEU A 58 4.576 3.877 -0.359 1.00 10.00 H new ATOM 0 HD23 LEU A 58 3.516 2.451 -0.453 1.00 10.00 H new