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 Set 1.1: A 25 ASN : amide:sc=-0.00837 X(o=-0.0084,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=-0.036) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl -156:sc= 0 (180deg=-0.05) USER MOD Single : A 20 GLN : amide:sc= 0.946 K(o=0.95,f=-0.31) USER MOD Single : A 23 GLN : amide:sc= 1.14 K(o=1.1,f=-0.67) USER MOD Single : A 24 GLN : amide:sc= 0.805 K(o=0.81,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.884 K(o=0.88,f=-4.1!) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 40 ASN : amide:sc= 0.258 K(o=0.26,f=-4.6!) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.37) USER MOD Single : A 46 GLN : amide:sc= 0.793 K(o=0.79,f=0) USER MOD Single : A 48 SER OG : rot 72:sc= 0.738 USER MOD Single : A 49 GLN : amide:sc= 0.701 K(o=0.7,f=0) USER MOD Single : A 50 HIS : no HE2:sc= 1 K(o=1,f=-3.2!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.049) USER MOD Single : A 53 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0.76 K(o=0.76,f=0) USER MOD Single : A 57 MET CE :methyl 159:sc= -0.0445 (180deg=-0.149) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.239 -2.277 -7.332 1.00 10.00 N ATOM 229 CA PHE A 15 6.062 -1.751 -6.228 1.00 10.00 C ATOM 230 C PHE A 15 7.122 -0.750 -6.720 1.00 10.00 C ATOM 231 O PHE A 15 7.471 0.199 -6.019 1.00 10.00 O ATOM 232 CB PHE A 15 6.695 -2.952 -5.505 1.00 10.00 C ATOM 233 CG PHE A 15 7.548 -2.646 -4.285 1.00 10.00 C ATOM 234 CD1 PHE A 15 6.943 -2.397 -3.037 1.00 10.00 C ATOM 235 CD2 PHE A 15 8.953 -2.708 -4.373 1.00 10.00 C ATOM 236 CE1 PHE A 15 7.733 -2.221 -1.887 1.00 10.00 C ATOM 237 CE2 PHE A 15 9.742 -2.540 -3.221 1.00 10.00 C ATOM 238 CZ PHE A 15 9.134 -2.297 -1.978 1.00 10.00 C ATOM 0 HA PHE A 15 5.435 -1.188 -5.536 1.00 10.00 H new ATOM 0 HB2 PHE A 15 5.894 -3.625 -5.199 1.00 10.00 H new ATOM 0 HB3 PHE A 15 7.311 -3.494 -6.223 1.00 10.00 H new ATOM 0 HD1 PHE A 15 5.867 -2.341 -2.963 1.00 10.00 H new ATOM 0 HD2 PHE A 15 9.425 -2.885 -5.328 1.00 10.00 H new ATOM 0 HE1 PHE A 15 7.264 -2.027 -0.934 1.00 10.00 H new ATOM 0 HE2 PHE A 15 10.818 -2.598 -3.292 1.00 10.00 H new ATOM 0 HZ PHE A 15 9.741 -2.169 -1.094 1.00 10.00 H new ATOM 248 N GLN A 16 7.570 -0.900 -7.967 1.00 10.00 N ATOM 249 CA GLN A 16 8.378 0.075 -8.709 1.00 10.00 C ATOM 250 C GLN A 16 7.680 1.436 -8.951 1.00 10.00 C ATOM 251 O GLN A 16 8.360 2.413 -9.272 1.00 10.00 O ATOM 252 CB GLN A 16 8.757 -0.565 -10.056 1.00 10.00 C ATOM 253 CG GLN A 16 9.833 -1.659 -9.938 1.00 10.00 C ATOM 254 CD GLN A 16 10.118 -2.326 -11.286 1.00 10.00 C ATOM 255 OE1 GLN A 16 10.265 -1.682 -12.318 1.00 10.00 O ATOM 256 NE2 GLN A 16 10.208 -3.638 -11.353 1.00 10.00 N ATOM 0 H GLN A 16 7.373 -1.739 -8.513 1.00 10.00 H new ATOM 0 HA GLN A 16 9.252 0.308 -8.100 1.00 10.00 H new ATOM 0 HB2 GLN A 16 7.863 -0.994 -10.509 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.114 0.213 -10.731 1.00 10.00 H new ATOM 0 HG2 GLN A 16 10.752 -1.223 -9.547 1.00 10.00 H new ATOM 0 HG3 GLN A 16 9.507 -2.413 -9.221 1.00 10.00 H new ATOM 0 HE21 GLN A 16 10.090 -4.201 -10.511 1.00 10.00 H new ATOM 0 HE22 GLN A 16 10.396 -4.091 -12.247 1.00 10.00 H new ATOM 265 N GLN A 17 6.348 1.530 -8.817 1.00 10.00 N ATOM 266 CA GLN A 17 5.543 2.668 -9.298 1.00 10.00 C ATOM 267 C GLN A 17 4.568 3.239 -8.257 1.00 10.00 C ATOM 268 O GLN A 17 4.553 4.449 -8.053 1.00 10.00 O ATOM 269 CB GLN A 17 4.765 2.238 -10.556 1.00 10.00 C ATOM 270 CG GLN A 17 5.689 1.832 -11.715 1.00 10.00 C ATOM 271 CD GLN A 17 4.896 1.488 -12.974 1.00 10.00 C ATOM 272 OE1 GLN A 17 4.531 2.344 -13.772 1.00 10.00 O ATOM 273 NE2 GLN A 17 4.592 0.227 -13.200 1.00 10.00 N ATOM 0 H GLN A 17 5.789 0.807 -8.364 1.00 10.00 H new ATOM 0 HA GLN A 17 6.245 3.472 -9.519 1.00 10.00 H new ATOM 0 HB2 GLN A 17 4.113 1.401 -10.306 1.00 10.00 H new ATOM 0 HB3 GLN A 17 4.123 3.057 -10.879 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.381 2.646 -11.931 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.291 0.973 -11.417 1.00 10.00 H new ATOM 0 HE21 GLN A 17 4.890 -0.495 -12.544 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.059 -0.028 -14.031 1.00 10.00 H new ATOM 282 N MET A 18 3.783 2.415 -7.557 1.00 10.00 N ATOM 283 CA MET A 18 2.748 2.859 -6.609 1.00 10.00 C ATOM 284 C MET A 18 3.289 3.728 -5.466 1.00 10.00 C ATOM 285 O MET A 18 2.662 4.709 -5.074 1.00 10.00 O ATOM 286 CB MET A 18 1.978 1.628 -6.118 1.00 10.00 C ATOM 287 CG MET A 18 2.789 0.658 -5.239 1.00 10.00 C ATOM 288 SD MET A 18 1.953 -0.925 -4.937 1.00 10.00 S ATOM 289 CE MET A 18 2.941 -1.559 -3.558 1.00 10.00 C ATOM 0 H MET A 18 3.848 1.400 -7.632 1.00 10.00 H new ATOM 0 HA MET A 18 2.062 3.526 -7.131 1.00 10.00 H new ATOM 0 HB2 MET A 18 1.108 1.964 -5.554 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.605 1.083 -6.985 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.750 0.466 -5.716 1.00 10.00 H new ATOM 0 HG3 MET A 18 2.998 1.137 -4.282 1.00 10.00 H new ATOM 0 HE1 MET A 18 2.863 -2.646 -3.524 1.00 10.00 H new ATOM 0 HE2 MET A 18 3.984 -1.274 -3.696 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.571 -1.140 -2.622 1.00 10.00 H new ATOM 299 N ARG A 19 4.505 3.440 -4.997 1.00 10.00 N ATOM 300 CA ARG A 19 5.229 4.225 -3.983 1.00 10.00 C ATOM 301 C ARG A 19 5.577 5.638 -4.456 1.00 10.00 C ATOM 302 O ARG A 19 5.483 6.586 -3.679 1.00 10.00 O ATOM 303 CB ARG A 19 6.503 3.461 -3.597 1.00 10.00 C ATOM 304 CG ARG A 19 6.183 2.033 -3.128 1.00 10.00 C ATOM 305 CD ARG A 19 7.411 1.374 -2.481 1.00 10.00 C ATOM 306 NE ARG A 19 8.416 0.993 -3.494 1.00 10.00 N ATOM 307 CZ ARG A 19 9.707 0.776 -3.317 1.00 10.00 C ATOM 308 NH1 ARG A 19 10.270 0.875 -2.152 1.00 10.00 N ATOM 309 NH2 ARG A 19 10.459 0.446 -4.327 1.00 10.00 N ATOM 0 H ARG A 19 5.033 2.629 -5.320 1.00 10.00 H new ATOM 0 HA ARG A 19 4.575 4.349 -3.120 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.178 3.422 -4.452 1.00 10.00 H new ATOM 0 HB3 ARG A 19 7.024 3.997 -2.804 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.361 2.058 -2.413 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.850 1.435 -3.976 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.859 2.061 -1.763 1.00 10.00 H new ATOM 0 HD3 ARG A 19 7.100 0.490 -1.924 1.00 10.00 H new ATOM 0 HE ARG A 19 8.071 0.884 -4.448 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.713 1.128 -1.336 1.00 10.00 H new ATOM 0 HH12 ARG A 19 11.270 0.700 -2.052 1.00 10.00 H new ATOM 0 HH21 ARG A 19 10.052 0.354 -5.258 1.00 10.00 H new ATOM 0 HH22 ARG A 19 11.456 0.279 -4.188 1.00 10.00 H new ATOM 323 N GLN A 20 5.886 5.799 -5.746 1.00 10.00 N ATOM 324 CA GLN A 20 6.129 7.116 -6.367 1.00 10.00 C ATOM 325 C GLN A 20 4.910 8.037 -6.242 1.00 10.00 C ATOM 326 O GLN A 20 5.054 9.254 -6.129 1.00 10.00 O ATOM 327 CB GLN A 20 6.466 7.012 -7.866 1.00 10.00 C ATOM 328 CG GLN A 20 7.656 6.103 -8.214 1.00 10.00 C ATOM 329 CD GLN A 20 8.041 6.183 -9.696 1.00 10.00 C ATOM 330 OE1 GLN A 20 8.052 7.239 -10.317 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.376 5.082 -10.336 1.00 10.00 N ATOM 0 H GLN A 20 5.976 5.019 -6.397 1.00 10.00 H new ATOM 0 HA GLN A 20 6.980 7.528 -5.826 1.00 10.00 H new ATOM 0 HB2 GLN A 20 5.585 6.647 -8.394 1.00 10.00 H new ATOM 0 HB3 GLN A 20 6.673 8.013 -8.245 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.514 6.383 -7.603 1.00 10.00 H new ATOM 0 HG3 GLN A 20 7.408 5.072 -7.961 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.376 4.187 -9.846 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.635 5.124 -11.322 1.00 10.00 H new ATOM 340 N ILE A 21 3.707 7.457 -6.265 1.00 10.00 N ATOM 341 CA ILE A 21 2.437 8.170 -6.124 1.00 10.00 C ATOM 342 C ILE A 21 2.290 8.682 -4.684 1.00 10.00 C ATOM 343 O ILE A 21 2.000 9.856 -4.449 1.00 10.00 O ATOM 344 CB ILE A 21 1.246 7.252 -6.510 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.555 6.434 -7.787 1.00 10.00 C ATOM 346 CG2 ILE A 21 -0.014 8.115 -6.678 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.420 5.534 -8.287 1.00 10.00 C ATOM 0 H ILE A 21 3.588 6.451 -6.386 1.00 10.00 H new ATOM 0 HA ILE A 21 2.431 9.023 -6.803 1.00 10.00 H new ATOM 0 HB ILE A 21 1.076 6.527 -5.714 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.824 7.127 -8.585 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.430 5.813 -7.596 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -0.857 7.479 -6.949 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.232 8.627 -5.741 1.00 10.00 H new ATOM 0 HG23 ILE A 21 0.152 8.852 -7.463 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.742 5.007 -9.185 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.163 4.810 -7.514 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.453 6.144 -8.518 1.00 10.00 H new ATOM 359 N ILE A 22 2.560 7.807 -3.710 1.00 10.00 N ATOM 360 CA ILE A 22 2.425 8.096 -2.270 1.00 10.00 C ATOM 361 C ILE A 22 3.456 9.134 -1.799 1.00 10.00 C ATOM 362 O ILE A 22 3.140 9.997 -0.981 1.00 10.00 O ATOM 363 CB ILE A 22 2.492 6.791 -1.441 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.493 5.709 -1.917 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.230 7.050 0.052 1.00 10.00 C ATOM 366 CD1 ILE A 22 0.092 6.207 -2.291 1.00 10.00 C ATOM 0 H ILE A 22 2.885 6.859 -3.899 1.00 10.00 H new ATOM 0 HA ILE A 22 1.443 8.540 -2.106 1.00 10.00 H new ATOM 0 HB ILE A 22 3.506 6.422 -1.592 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.921 5.203 -2.783 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.393 4.963 -1.129 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.286 6.109 0.600 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.980 7.740 0.439 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.238 7.485 0.177 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.521 5.364 -2.609 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.368 6.684 -1.425 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.167 6.928 -3.105 1.00 10.00 H new ATOM 378 N GLN A 23 4.653 9.138 -2.391 1.00 10.00 N ATOM 379 CA GLN A 23 5.699 10.146 -2.181 1.00 10.00 C ATOM 380 C GLN A 23 5.338 11.570 -2.677 1.00 10.00 C ATOM 381 O GLN A 23 6.113 12.506 -2.464 1.00 10.00 O ATOM 382 CB GLN A 23 6.990 9.609 -2.827 1.00 10.00 C ATOM 383 CG GLN A 23 7.883 8.814 -1.855 1.00 10.00 C ATOM 384 CD GLN A 23 7.251 7.562 -1.235 1.00 10.00 C ATOM 385 OE1 GLN A 23 6.309 7.610 -0.454 1.00 10.00 O ATOM 386 NE2 GLN A 23 7.779 6.391 -1.508 1.00 10.00 N ATOM 0 H GLN A 23 4.932 8.414 -3.054 1.00 10.00 H new ATOM 0 HA GLN A 23 5.829 10.288 -1.108 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.726 8.970 -3.669 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.561 10.446 -3.229 1.00 10.00 H new ATOM 0 HG2 GLN A 23 8.788 8.516 -2.385 1.00 10.00 H new ATOM 0 HG3 GLN A 23 8.191 9.479 -1.048 1.00 10.00 H new ATOM 0 HE21 GLN A 23 8.564 6.324 -2.155 1.00 10.00 H new ATOM 0 HE22 GLN A 23 7.404 5.548 -1.073 1.00 10.00 H new ATOM 395 N GLN A 24 4.164 11.758 -3.293 1.00 10.00 N ATOM 396 CA GLN A 24 3.624 13.055 -3.753 1.00 10.00 C ATOM 397 C GLN A 24 2.241 13.332 -3.147 1.00 10.00 C ATOM 398 O GLN A 24 1.915 14.471 -2.808 1.00 10.00 O ATOM 399 CB GLN A 24 3.505 13.066 -5.288 1.00 10.00 C ATOM 400 CG GLN A 24 4.816 12.703 -5.985 1.00 10.00 C ATOM 401 CD GLN A 24 4.656 12.603 -7.500 1.00 10.00 C ATOM 402 OE1 GLN A 24 4.471 13.586 -8.208 1.00 10.00 O ATOM 403 NE2 GLN A 24 4.719 11.410 -8.054 1.00 10.00 N ATOM 0 H GLN A 24 3.534 10.982 -3.495 1.00 10.00 H new ATOM 0 HA GLN A 24 4.314 13.832 -3.425 1.00 10.00 H new ATOM 0 HB2 GLN A 24 2.730 12.363 -5.593 1.00 10.00 H new ATOM 0 HB3 GLN A 24 3.186 14.055 -5.616 1.00 10.00 H new ATOM 0 HG2 GLN A 24 5.570 13.454 -5.750 1.00 10.00 H new ATOM 0 HG3 GLN A 24 5.181 11.752 -5.596 1.00 10.00 H new ATOM 0 HE21 GLN A 24 4.873 10.586 -7.473 1.00 10.00 H new ATOM 0 HE22 GLN A 24 4.614 11.310 -9.064 1.00 10.00 H new ATOM 412 N ASN A 25 1.457 12.269 -2.959 1.00 10.00 N ATOM 413 CA ASN A 25 0.144 12.268 -2.311 1.00 10.00 C ATOM 414 C ASN A 25 0.044 11.160 -1.239 1.00 10.00 C ATOM 415 O ASN A 25 -0.532 10.098 -1.495 1.00 10.00 O ATOM 416 CB ASN A 25 -0.968 12.188 -3.377 1.00 10.00 C ATOM 417 CG ASN A 25 -1.393 13.565 -3.848 1.00 10.00 C ATOM 418 OD1 ASN A 25 -1.096 14.002 -4.952 1.00 10.00 O ATOM 419 ND2 ASN A 25 -2.103 14.293 -3.012 1.00 10.00 N ATOM 0 H ASN A 25 1.735 11.338 -3.270 1.00 10.00 H new ATOM 0 HA ASN A 25 0.008 13.207 -1.774 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.615 11.605 -4.228 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.830 11.662 -2.966 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -2.409 15.228 -3.283 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -2.347 13.923 -2.094 1.00 10.00 H new ATOM 426 N PRO A 26 0.565 11.392 -0.016 1.00 10.00 N ATOM 427 CA PRO A 26 0.458 10.434 1.089 1.00 10.00 C ATOM 428 C PRO A 26 -0.994 10.203 1.543 1.00 10.00 C ATOM 429 O PRO A 26 -1.317 9.141 2.077 1.00 10.00 O ATOM 430 CB PRO A 26 1.338 11.002 2.205 1.00 10.00 C ATOM 431 CG PRO A 26 1.331 12.503 1.940 1.00 10.00 C ATOM 432 CD PRO A 26 1.287 12.581 0.419 1.00 10.00 C ATOM 0 HA PRO A 26 0.793 9.443 0.782 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.936 10.767 3.191 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.348 10.593 2.167 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.468 12.989 2.394 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.219 12.988 2.344 1.00 10.00 H new ATOM 0 HD2 PRO A 26 0.782 13.489 0.088 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.293 12.604 -0.001 1.00 10.00 H new ATOM 440 N SER A 27 -1.894 11.149 1.251 1.00 10.00 N ATOM 441 CA SER A 27 -3.353 11.016 1.373 1.00 10.00 C ATOM 442 C SER A 27 -3.962 9.850 0.575 1.00 10.00 C ATOM 443 O SER A 27 -5.076 9.420 0.882 1.00 10.00 O ATOM 444 CB SER A 27 -4.015 12.333 0.948 1.00 10.00 C ATOM 445 OG SER A 27 -3.562 12.748 -0.337 1.00 10.00 O ATOM 0 H SER A 27 -1.615 12.068 0.908 1.00 10.00 H new ATOM 0 HA SER A 27 -3.550 10.788 2.421 1.00 10.00 H new ATOM 0 HB2 SER A 27 -5.098 12.210 0.932 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.793 13.108 1.682 1.00 10.00 H new ATOM 0 HG SER A 27 -4.001 13.589 -0.583 1.00 10.00 H new ATOM 451 N LEU A 28 -3.237 9.297 -0.409 1.00 10.00 N ATOM 452 CA LEU A 28 -3.662 8.153 -1.225 1.00 10.00 C ATOM 453 C LEU A 28 -3.024 6.817 -0.803 1.00 10.00 C ATOM 454 O LEU A 28 -3.267 5.805 -1.455 1.00 10.00 O ATOM 455 CB LEU A 28 -3.413 8.454 -2.715 1.00 10.00 C ATOM 456 CG LEU A 28 -4.180 9.666 -3.278 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.916 9.750 -4.781 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.696 9.580 -3.079 1.00 10.00 C ATOM 0 H LEU A 28 -2.313 9.644 -0.665 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.731 8.021 -1.055 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.346 8.620 -2.862 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.682 7.572 -3.297 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.825 10.542 -2.735 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.452 10.603 -5.197 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.847 9.872 -4.956 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.261 8.835 -5.263 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -6.169 10.467 -3.500 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -6.079 8.692 -3.581 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.920 9.520 -2.014 1.00 10.00 H new ATOM 470 N LEU A 29 -2.260 6.763 0.296 1.00 10.00 N ATOM 471 CA LEU A 29 -1.854 5.493 0.918 1.00 10.00 C ATOM 472 C LEU A 29 -3.065 4.580 1.227 1.00 10.00 C ATOM 473 O LEU A 29 -3.078 3.444 0.744 1.00 10.00 O ATOM 474 CB LEU A 29 -0.970 5.788 2.145 1.00 10.00 C ATOM 475 CG LEU A 29 -0.523 4.549 2.943 1.00 10.00 C ATOM 476 CD1 LEU A 29 0.202 3.526 2.068 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.412 4.976 4.074 1.00 10.00 C ATOM 0 H LEU A 29 -1.908 7.591 0.777 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.256 4.919 0.210 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.082 6.326 1.813 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.515 6.454 2.814 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.423 4.080 3.339 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.497 2.671 2.676 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.463 3.192 1.271 1.00 10.00 H new ATOM 0 HD13 LEU A 29 1.089 3.984 1.632 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.727 4.097 4.637 1.00 10.00 H new ATOM 0 HD22 LEU A 29 1.288 5.471 3.655 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.111 5.664 4.738 1.00 10.00 H new ATOM 489 N PRO A 30 -4.124 5.060 1.918 1.00 10.00 N ATOM 490 CA PRO A 30 -5.391 4.336 2.053 1.00 10.00 C ATOM 491 C PRO A 30 -5.947 3.827 0.727 1.00 10.00 C ATOM 492 O PRO A 30 -6.305 2.661 0.586 1.00 10.00 O ATOM 493 CB PRO A 30 -6.378 5.333 2.668 1.00 10.00 C ATOM 494 CG PRO A 30 -5.537 6.422 3.312 1.00 10.00 C ATOM 495 CD PRO A 30 -4.141 6.284 2.708 1.00 10.00 C ATOM 0 HA PRO A 30 -5.233 3.448 2.666 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.036 5.750 1.905 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.014 4.845 3.406 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -5.954 7.409 3.110 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.508 6.304 4.395 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -3.906 7.146 2.084 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.386 6.244 3.493 1.00 10.00 H new ATOM 503 N ALA A 31 -5.975 4.715 -0.260 1.00 10.00 N ATOM 504 CA ALA A 31 -6.479 4.456 -1.599 1.00 10.00 C ATOM 505 C ALA A 31 -5.627 3.449 -2.406 1.00 10.00 C ATOM 506 O ALA A 31 -6.119 2.908 -3.398 1.00 10.00 O ATOM 507 CB ALA A 31 -6.616 5.817 -2.286 1.00 10.00 C ATOM 0 H ALA A 31 -5.634 5.669 -0.143 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.447 3.958 -1.539 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -6.993 5.677 -3.299 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.311 6.440 -1.723 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.642 6.304 -2.325 1.00 10.00 H new ATOM 513 N LEU A 32 -4.393 3.139 -1.977 1.00 10.00 N ATOM 514 CA LEU A 32 -3.531 2.130 -2.603 1.00 10.00 C ATOM 515 C LEU A 32 -3.707 0.779 -1.906 1.00 10.00 C ATOM 516 O LEU A 32 -3.828 -0.247 -2.569 1.00 10.00 O ATOM 517 CB LEU A 32 -2.080 2.623 -2.519 1.00 10.00 C ATOM 518 CG LEU A 32 -1.004 1.637 -3.005 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.267 1.159 -4.434 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.373 2.310 -2.920 1.00 10.00 C ATOM 0 H LEU A 32 -3.961 3.592 -1.171 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.802 1.989 -3.649 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -1.994 3.540 -3.102 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -1.865 2.883 -1.483 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.033 0.759 -2.360 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.483 0.465 -4.736 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.233 0.656 -4.477 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.273 2.015 -5.109 1.00 10.00 H new ATOM 0 HD21 LEU A 32 1.139 1.615 -3.263 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.382 3.200 -3.549 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.576 2.593 -1.887 1.00 10.00 H new ATOM 532 N LEU A 33 -3.820 0.778 -0.578 1.00 10.00 N ATOM 533 CA LEU A 33 -4.208 -0.398 0.202 1.00 10.00 C ATOM 534 C LEU A 33 -5.584 -0.916 -0.251 1.00 10.00 C ATOM 535 O LEU A 33 -5.736 -2.093 -0.578 1.00 10.00 O ATOM 536 CB LEU A 33 -4.194 -0.009 1.688 1.00 10.00 C ATOM 537 CG LEU A 33 -2.783 0.321 2.215 1.00 10.00 C ATOM 538 CD1 LEU A 33 -2.881 1.309 3.373 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.063 -0.942 2.686 1.00 10.00 C ATOM 0 H LEU A 33 -3.643 1.604 -0.006 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.504 -1.215 0.043 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -4.842 0.855 1.837 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -4.612 -0.827 2.275 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.211 0.763 1.399 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -1.881 1.538 3.741 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.360 2.226 3.030 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.472 0.870 4.177 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.070 -0.680 3.052 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -2.634 -1.409 3.488 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -1.970 -1.640 1.854 1.00 10.00 H new ATOM 551 N GLN A 34 -6.568 -0.023 -0.396 1.00 10.00 N ATOM 552 CA GLN A 34 -7.867 -0.353 -0.987 1.00 10.00 C ATOM 553 C GLN A 34 -7.738 -0.887 -2.423 1.00 10.00 C ATOM 554 O GLN A 34 -8.478 -1.801 -2.790 1.00 10.00 O ATOM 555 CB GLN A 34 -8.788 0.881 -0.956 1.00 10.00 C ATOM 556 CG GLN A 34 -9.312 1.220 0.452 1.00 10.00 C ATOM 557 CD GLN A 34 -10.273 0.174 1.016 1.00 10.00 C ATOM 558 OE1 GLN A 34 -11.087 -0.417 0.315 1.00 10.00 O ATOM 559 NE2 GLN A 34 -10.217 -0.116 2.298 1.00 10.00 N ATOM 0 H GLN A 34 -6.485 0.951 -0.106 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.305 -1.151 -0.387 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.245 1.740 -1.350 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.636 0.709 -1.619 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -8.465 1.326 1.130 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -9.817 2.185 0.420 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -9.548 0.363 2.900 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -10.843 -0.820 2.689 1.00 10.00 H new ATOM 568 N GLN A 35 -6.793 -0.377 -3.224 1.00 10.00 N ATOM 569 CA GLN A 35 -6.623 -0.794 -4.618 1.00 10.00 C ATOM 570 C GLN A 35 -6.015 -2.197 -4.714 1.00 10.00 C ATOM 571 O GLN A 35 -6.500 -3.020 -5.490 1.00 10.00 O ATOM 572 CB GLN A 35 -5.797 0.276 -5.353 1.00 10.00 C ATOM 573 CG GLN A 35 -5.352 -0.143 -6.757 1.00 10.00 C ATOM 574 CD GLN A 35 -4.731 1.004 -7.557 1.00 10.00 C ATOM 575 OE1 GLN A 35 -4.043 1.876 -7.041 1.00 10.00 O ATOM 576 NE2 GLN A 35 -4.947 1.055 -8.856 1.00 10.00 N ATOM 0 H GLN A 35 -6.127 0.335 -2.923 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.594 -0.870 -5.107 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -6.387 1.190 -5.427 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -4.915 0.513 -4.758 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -4.629 -0.954 -6.675 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -6.211 -0.535 -7.302 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -5.517 0.339 -9.307 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -4.544 1.810 -9.411 1.00 10.00 H new ATOM 585 N ILE A 36 -5.034 -2.512 -3.862 1.00 10.00 N ATOM 586 CA ILE A 36 -4.522 -3.875 -3.671 1.00 10.00 C ATOM 587 C ILE A 36 -5.674 -4.814 -3.283 1.00 10.00 C ATOM 588 O ILE A 36 -5.802 -5.887 -3.864 1.00 10.00 O ATOM 589 CB ILE A 36 -3.378 -3.882 -2.637 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.169 -3.065 -3.154 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.926 -5.328 -2.329 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.236 -2.624 -2.022 1.00 10.00 C ATOM 0 H ILE A 36 -4.566 -1.819 -3.277 1.00 10.00 H new ATOM 0 HA ILE A 36 -4.101 -4.243 -4.607 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.755 -3.424 -1.722 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.608 -3.665 -3.871 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.530 -2.186 -3.688 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -2.118 -5.309 -1.597 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.766 -5.894 -1.927 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.574 -5.802 -3.245 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.404 -2.055 -2.437 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -1.787 -2.000 -1.318 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.852 -3.503 -1.504 1.00 10.00 H new ATOM 604 N GLY A 37 -6.587 -4.396 -2.397 1.00 10.00 N ATOM 605 CA GLY A 37 -7.774 -5.179 -2.032 1.00 10.00 C ATOM 606 C GLY A 37 -8.739 -5.505 -3.188 1.00 10.00 C ATOM 607 O GLY A 37 -9.494 -6.473 -3.079 1.00 10.00 O ATOM 0 H GLY A 37 -6.523 -3.501 -1.911 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.445 -6.116 -1.582 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.325 -4.634 -1.266 1.00 10.00 H new ATOM 611 N ARG A 38 -8.715 -4.755 -4.304 1.00 10.00 N ATOM 612 CA ARG A 38 -9.527 -5.030 -5.511 1.00 10.00 C ATOM 613 C ARG A 38 -8.897 -6.026 -6.498 1.00 10.00 C ATOM 614 O ARG A 38 -9.577 -6.445 -7.435 1.00 10.00 O ATOM 615 CB ARG A 38 -9.880 -3.719 -6.238 1.00 10.00 C ATOM 616 CG ARG A 38 -10.633 -2.682 -5.390 1.00 10.00 C ATOM 617 CD ARG A 38 -11.807 -3.256 -4.582 1.00 10.00 C ATOM 618 NE ARG A 38 -12.575 -2.208 -3.879 1.00 10.00 N ATOM 619 CZ ARG A 38 -12.320 -1.704 -2.683 1.00 10.00 C ATOM 620 NH1 ARG A 38 -11.223 -1.947 -2.032 1.00 10.00 N ATOM 621 NH2 ARG A 38 -13.170 -0.918 -2.089 1.00 10.00 N ATOM 0 H ARG A 38 -8.124 -3.929 -4.398 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.431 -5.513 -5.140 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.959 -3.266 -6.603 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -10.486 -3.959 -7.112 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -9.929 -2.213 -4.702 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -11.009 -1.897 -6.047 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -12.472 -3.802 -5.251 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -11.427 -3.973 -3.855 1.00 10.00 H new ATOM 0 HE ARG A 38 -13.388 -1.833 -4.368 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -10.510 -2.551 -2.441 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -11.074 -1.534 -1.112 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -14.051 -0.681 -2.546 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -12.956 -0.539 -1.167 1.00 10.00 H new ATOM 635 N GLU A 39 -7.635 -6.426 -6.310 1.00 10.00 N ATOM 636 CA GLU A 39 -6.906 -7.303 -7.255 1.00 10.00 C ATOM 637 C GLU A 39 -6.060 -8.411 -6.601 1.00 10.00 C ATOM 638 O GLU A 39 -5.844 -9.467 -7.200 1.00 10.00 O ATOM 639 CB GLU A 39 -6.061 -6.442 -8.207 1.00 10.00 C ATOM 640 CG GLU A 39 -4.866 -5.755 -7.542 1.00 10.00 C ATOM 641 CD GLU A 39 -4.082 -4.924 -8.573 1.00 10.00 C ATOM 642 OE1 GLU A 39 -3.240 -5.503 -9.301 1.00 10.00 O ATOM 643 OE2 GLU A 39 -4.303 -3.693 -8.673 1.00 10.00 O ATOM 0 H GLU A 39 -7.081 -6.154 -5.498 1.00 10.00 H new ATOM 0 HA GLU A 39 -7.669 -7.847 -7.812 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -5.698 -7.070 -9.020 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -6.700 -5.681 -8.654 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -5.212 -5.111 -6.734 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -4.211 -6.503 -7.095 1.00 10.00 H new ATOM 650 N ASN A 40 -5.629 -8.200 -5.357 1.00 10.00 N ATOM 651 CA ASN A 40 -4.952 -9.169 -4.500 1.00 10.00 C ATOM 652 C ASN A 40 -5.351 -8.975 -3.016 1.00 10.00 C ATOM 653 O ASN A 40 -4.533 -8.532 -2.205 1.00 10.00 O ATOM 654 CB ASN A 40 -3.423 -9.107 -4.717 1.00 10.00 C ATOM 655 CG ASN A 40 -2.763 -10.420 -4.335 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.237 -11.158 -3.483 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.662 -10.769 -4.959 1.00 10.00 N ATOM 0 H ASN A 40 -5.750 -7.298 -4.897 1.00 10.00 H new ATOM 0 HA ASN A 40 -5.276 -10.172 -4.779 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -3.210 -8.880 -5.761 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -3.001 -8.297 -4.122 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -1.206 -11.653 -4.732 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.263 -10.157 -5.670 1.00 10.00 H new ATOM 664 N PRO A 41 -6.595 -9.302 -2.612 1.00 10.00 N ATOM 665 CA PRO A 41 -7.018 -9.214 -1.210 1.00 10.00 C ATOM 666 C PRO A 41 -6.184 -10.097 -0.261 1.00 10.00 C ATOM 667 O PRO A 41 -6.081 -9.799 0.929 1.00 10.00 O ATOM 668 CB PRO A 41 -8.506 -9.574 -1.210 1.00 10.00 C ATOM 669 CG PRO A 41 -8.661 -10.452 -2.445 1.00 10.00 C ATOM 670 CD PRO A 41 -7.679 -9.824 -3.431 1.00 10.00 C ATOM 0 HA PRO A 41 -6.853 -8.211 -0.817 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.790 -10.106 -0.302 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.134 -8.685 -1.269 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.414 -11.493 -2.235 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.682 -10.438 -2.826 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.313 -10.561 -4.145 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -8.154 -9.030 -4.008 1.00 10.00 H new ATOM 678 N GLN A 42 -5.526 -11.136 -0.787 1.00 10.00 N ATOM 679 CA GLN A 42 -4.599 -12.007 -0.054 1.00 10.00 C ATOM 680 C GLN A 42 -3.273 -11.303 0.268 1.00 10.00 C ATOM 681 O GLN A 42 -2.749 -11.443 1.373 1.00 10.00 O ATOM 682 CB GLN A 42 -4.309 -13.269 -0.877 1.00 10.00 C ATOM 683 CG GLN A 42 -5.597 -13.973 -1.332 1.00 10.00 C ATOM 684 CD GLN A 42 -5.356 -15.301 -2.056 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.296 -15.914 -1.998 1.00 10.00 O ATOM 686 NE2 GLN A 42 -6.337 -15.806 -2.776 1.00 10.00 N ATOM 0 H GLN A 42 -5.627 -11.403 -1.766 1.00 10.00 H new ATOM 0 HA GLN A 42 -5.080 -12.269 0.889 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.714 -13.002 -1.751 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.710 -13.959 -0.282 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -6.227 -14.154 -0.461 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -6.150 -13.306 -1.993 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -7.228 -15.314 -2.840 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -6.205 -16.689 -3.270 1.00 10.00 H new ATOM 695 N LEU A 43 -2.735 -10.512 -0.666 1.00 10.00 N ATOM 696 CA LEU A 43 -1.629 -9.588 -0.401 1.00 10.00 C ATOM 697 C LEU A 43 -2.060 -8.467 0.545 1.00 10.00 C ATOM 698 O LEU A 43 -1.271 -8.019 1.373 1.00 10.00 O ATOM 699 CB LEU A 43 -1.163 -8.972 -1.734 1.00 10.00 C ATOM 700 CG LEU A 43 0.075 -8.069 -1.640 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.243 -8.725 -0.905 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.525 -7.674 -3.046 1.00 10.00 C ATOM 0 H LEU A 43 -3.057 -10.495 -1.634 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.818 -10.143 0.071 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.951 -9.780 -2.435 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.985 -8.392 -2.155 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.217 -7.192 -1.062 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.086 -8.035 -0.873 1.00 10.00 H new ATOM 0 HD12 LEU A 43 0.939 -8.974 0.112 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.538 -9.634 -1.429 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.404 -7.033 -2.980 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.772 -8.571 -3.614 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.279 -7.136 -3.548 1.00 10.00 H new ATOM 714 N LEU A 44 -3.313 -8.023 0.437 1.00 10.00 N ATOM 715 CA LEU A 44 -3.796 -6.872 1.209 1.00 10.00 C ATOM 716 C LEU A 44 -3.848 -7.187 2.703 1.00 10.00 C ATOM 717 O LEU A 44 -3.256 -6.493 3.529 1.00 10.00 O ATOM 718 CB LEU A 44 -5.181 -6.459 0.695 1.00 10.00 C ATOM 719 CG LEU A 44 -5.686 -5.066 1.119 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.725 -5.143 2.229 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.615 -4.048 1.525 1.00 10.00 C ATOM 0 H LEU A 44 -4.013 -8.441 -0.176 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.099 -6.045 1.075 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.166 -6.499 -0.394 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -5.905 -7.201 1.032 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.128 -4.693 0.195 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.050 -4.137 2.493 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.582 -5.723 1.886 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.288 -5.625 3.104 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.093 -3.108 1.802 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.051 -4.433 2.375 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -3.938 -3.878 0.687 1.00 10.00 H new ATOM 733 N GLN A 45 -4.509 -8.290 3.038 1.00 10.00 N ATOM 734 CA GLN A 45 -4.528 -8.820 4.410 1.00 10.00 C ATOM 735 C GLN A 45 -3.125 -9.153 4.961 1.00 10.00 C ATOM 736 O GLN A 45 -2.897 -9.030 6.164 1.00 10.00 O ATOM 737 CB GLN A 45 -5.502 -10.006 4.535 1.00 10.00 C ATOM 738 CG GLN A 45 -5.032 -11.299 3.847 1.00 10.00 C ATOM 739 CD GLN A 45 -6.046 -12.444 3.916 1.00 10.00 C ATOM 740 OE1 GLN A 45 -7.206 -12.296 4.284 1.00 10.00 O ATOM 741 NE2 GLN A 45 -5.642 -13.649 3.570 1.00 10.00 N ATOM 0 H GLN A 45 -5.047 -8.845 2.373 1.00 10.00 H new ATOM 0 HA GLN A 45 -4.900 -8.016 5.045 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.668 -10.213 5.592 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -6.464 -9.715 4.113 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -4.813 -11.083 2.801 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -4.099 -11.625 4.307 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -4.681 -13.795 3.261 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -6.290 -14.436 3.611 1.00 10.00 H new ATOM 750 N GLN A 46 -2.163 -9.541 4.113 1.00 10.00 N ATOM 751 CA GLN A 46 -0.764 -9.761 4.510 1.00 10.00 C ATOM 752 C GLN A 46 -0.014 -8.452 4.791 1.00 10.00 C ATOM 753 O GLN A 46 0.671 -8.351 5.809 1.00 10.00 O ATOM 754 CB GLN A 46 -0.062 -10.556 3.400 1.00 10.00 C ATOM 755 CG GLN A 46 -0.348 -12.055 3.552 1.00 10.00 C ATOM 756 CD GLN A 46 0.327 -12.875 2.457 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.406 -13.430 2.623 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.285 -12.977 1.297 1.00 10.00 N ATOM 0 H GLN A 46 -2.335 -9.713 3.122 1.00 10.00 H new ATOM 0 HA GLN A 46 -0.758 -10.321 5.445 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.405 -10.211 2.425 1.00 10.00 H new ATOM 0 HB3 GLN A 46 1.013 -10.379 3.441 1.00 10.00 H new ATOM 0 HG2 GLN A 46 0.001 -12.394 4.527 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.424 -12.224 3.522 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.184 -12.517 1.152 1.00 10.00 H new ATOM 0 HE22 GLN A 46 0.139 -13.516 0.542 1.00 10.00 H new ATOM 767 N ILE A 47 -0.185 -7.429 3.950 1.00 10.00 N ATOM 768 CA ILE A 47 0.301 -6.063 4.200 1.00 10.00 C ATOM 769 C ILE A 47 -0.298 -5.503 5.499 1.00 10.00 C ATOM 770 O ILE A 47 0.419 -4.927 6.316 1.00 10.00 O ATOM 771 CB ILE A 47 0.004 -5.174 2.970 1.00 10.00 C ATOM 772 CG1 ILE A 47 1.013 -5.537 1.857 1.00 10.00 C ATOM 773 CG2 ILE A 47 0.081 -3.678 3.320 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.675 -4.920 0.500 1.00 10.00 C ATOM 0 H ILE A 47 -0.673 -7.525 3.060 1.00 10.00 H new ATOM 0 HA ILE A 47 1.382 -6.076 4.342 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.014 -5.359 2.626 1.00 10.00 H new ATOM 0 HG12 ILE A 47 2.008 -5.209 2.159 1.00 10.00 H new ATOM 0 HG13 ILE A 47 1.053 -6.621 1.754 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.133 -3.085 2.431 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.650 -3.448 4.095 1.00 10.00 H new ATOM 0 HG23 ILE A 47 1.081 -3.440 3.682 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.426 -5.218 -0.232 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.306 -5.268 0.176 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.664 -3.834 0.587 1.00 10.00 H new ATOM 786 N SER A 48 -1.593 -5.731 5.730 1.00 10.00 N ATOM 787 CA SER A 48 -2.316 -5.261 6.926 1.00 10.00 C ATOM 788 C SER A 48 -1.786 -5.894 8.221 1.00 10.00 C ATOM 789 O SER A 48 -1.675 -5.219 9.245 1.00 10.00 O ATOM 790 CB SER A 48 -3.818 -5.546 6.802 1.00 10.00 C ATOM 791 OG SER A 48 -4.367 -4.899 5.665 1.00 10.00 O ATOM 0 H SER A 48 -2.183 -6.255 5.084 1.00 10.00 H new ATOM 0 HA SER A 48 -2.147 -4.186 6.983 1.00 10.00 H new ATOM 0 HB2 SER A 48 -3.983 -6.621 6.728 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.332 -5.206 7.701 1.00 10.00 H new ATOM 0 HG SER A 48 -4.060 -5.351 4.851 1.00 10.00 H new ATOM 797 N GLN A 49 -1.385 -7.169 8.164 1.00 10.00 N ATOM 798 CA GLN A 49 -0.713 -7.899 9.251 1.00 10.00 C ATOM 799 C GLN A 49 0.708 -7.387 9.585 1.00 10.00 C ATOM 800 O GLN A 49 1.276 -7.791 10.602 1.00 10.00 O ATOM 801 CB GLN A 49 -0.698 -9.397 8.885 1.00 10.00 C ATOM 802 CG GLN A 49 -2.038 -10.062 9.233 1.00 10.00 C ATOM 803 CD GLN A 49 -2.123 -11.480 8.676 1.00 10.00 C ATOM 804 OE1 GLN A 49 -1.809 -12.465 9.333 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.546 -11.631 7.440 1.00 10.00 N ATOM 0 H GLN A 49 -1.523 -7.743 7.332 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.280 -7.725 10.165 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.496 -9.513 7.820 1.00 10.00 H new ATOM 0 HB3 GLN A 49 0.110 -9.897 9.419 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.162 -10.088 10.316 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -2.857 -9.464 8.833 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -2.809 -10.815 6.888 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -2.611 -12.564 7.034 1.00 10.00 H new ATOM 814 N HIS A 50 1.273 -6.484 8.773 1.00 10.00 N ATOM 815 CA HIS A 50 2.644 -5.962 8.898 1.00 10.00 C ATOM 816 C HIS A 50 2.726 -4.438 8.653 1.00 10.00 C ATOM 817 O HIS A 50 3.789 -3.929 8.299 1.00 10.00 O ATOM 818 CB HIS A 50 3.556 -6.732 7.922 1.00 10.00 C ATOM 819 CG HIS A 50 3.599 -8.225 8.139 1.00 10.00 C ATOM 820 ND1 HIS A 50 2.797 -9.157 7.521 1.00 10.00 N ATOM 821 CD2 HIS A 50 4.448 -8.911 8.965 1.00 10.00 C ATOM 822 CE1 HIS A 50 3.146 -10.375 7.963 1.00 10.00 C ATOM 823 NE2 HIS A 50 4.157 -10.278 8.848 1.00 10.00 N ATOM 0 H HIS A 50 0.771 -6.081 7.982 1.00 10.00 H new ATOM 0 HA HIS A 50 2.979 -6.116 9.924 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.221 -6.537 6.903 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.569 -6.338 8.006 1.00 10.00 H new ATOM 0 HD1 HIS A 50 2.062 -8.956 6.842 1.00 10.00 H new ATOM 0 HD2 HIS A 50 5.209 -8.476 9.596 1.00 10.00 H new ATOM 0 HE1 HIS A 50 2.683 -11.300 7.654 1.00 10.00 H new ATOM 831 N GLN A 51 1.618 -3.698 8.795 1.00 10.00 N ATOM 832 CA GLN A 51 1.446 -2.339 8.262 1.00 10.00 C ATOM 833 C GLN A 51 2.537 -1.327 8.674 1.00 10.00 C ATOM 834 O GLN A 51 2.985 -0.532 7.848 1.00 10.00 O ATOM 835 CB GLN A 51 0.044 -1.848 8.657 1.00 10.00 C ATOM 836 CG GLN A 51 -0.397 -0.652 7.803 1.00 10.00 C ATOM 837 CD GLN A 51 -1.803 -0.161 8.154 1.00 10.00 C ATOM 838 OE1 GLN A 51 -2.189 -0.038 9.311 1.00 10.00 O ATOM 839 NE2 GLN A 51 -2.630 0.143 7.175 1.00 10.00 N ATOM 0 H GLN A 51 0.796 -4.036 9.296 1.00 10.00 H new ATOM 0 HA GLN A 51 1.554 -2.400 7.179 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.673 -2.661 8.543 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.040 -1.565 9.710 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.312 0.165 7.936 1.00 10.00 H new ATOM 0 HG3 GLN A 51 -0.367 -0.932 6.750 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -2.329 0.048 6.205 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -3.571 0.474 7.387 1.00 10.00 H new ATOM 848 N GLU A 52 3.017 -1.377 9.920 1.00 10.00 N ATOM 849 CA GLU A 52 4.104 -0.506 10.403 1.00 10.00 C ATOM 850 C GLU A 52 5.436 -0.745 9.667 1.00 10.00 C ATOM 851 O GLU A 52 6.197 0.199 9.442 1.00 10.00 O ATOM 852 CB GLU A 52 4.306 -0.700 11.915 1.00 10.00 C ATOM 853 CG GLU A 52 3.090 -0.248 12.736 1.00 10.00 C ATOM 854 CD GLU A 52 3.361 -0.379 14.247 1.00 10.00 C ATOM 855 OE1 GLU A 52 3.092 -1.460 14.827 1.00 10.00 O ATOM 856 OE2 GLU A 52 3.838 0.601 14.872 1.00 10.00 O ATOM 0 H GLU A 52 2.665 -2.022 10.627 1.00 10.00 H new ATOM 0 HA GLU A 52 3.800 0.520 10.194 1.00 10.00 H new ATOM 0 HB2 GLU A 52 4.507 -1.752 12.119 1.00 10.00 H new ATOM 0 HB3 GLU A 52 5.184 -0.140 12.235 1.00 10.00 H new ATOM 0 HG2 GLU A 52 2.849 0.787 12.495 1.00 10.00 H new ATOM 0 HG3 GLU A 52 2.221 -0.848 12.466 1.00 10.00 H new ATOM 863 N HIS A 53 5.698 -1.988 9.249 1.00 10.00 N ATOM 864 CA HIS A 53 6.863 -2.387 8.451 1.00 10.00 C ATOM 865 C HIS A 53 6.631 -2.186 6.946 1.00 10.00 C ATOM 866 O HIS A 53 7.568 -1.832 6.227 1.00 10.00 O ATOM 867 CB HIS A 53 7.201 -3.858 8.731 1.00 10.00 C ATOM 868 CG HIS A 53 7.340 -4.191 10.197 1.00 10.00 C ATOM 869 ND1 HIS A 53 8.386 -3.842 11.022 1.00 10.00 N ATOM 870 CD2 HIS A 53 6.437 -4.883 10.960 1.00 10.00 C ATOM 871 CE1 HIS A 53 8.121 -4.310 12.254 1.00 10.00 C ATOM 872 NE2 HIS A 53 6.939 -4.955 12.267 1.00 10.00 N ATOM 0 H HIS A 53 5.083 -2.772 9.465 1.00 10.00 H new ATOM 0 HA HIS A 53 7.697 -1.748 8.743 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.423 -4.487 8.299 1.00 10.00 H new ATOM 0 HB3 HIS A 53 8.132 -4.109 8.223 1.00 10.00 H new ATOM 0 HD2 HIS A 53 5.502 -5.300 10.615 1.00 10.00 H new ATOM 0 HE1 HIS A 53 8.765 -4.186 13.112 1.00 10.00 H new ATOM 0 HE2 HIS A 53 6.497 -5.406 13.068 1.00 10.00 H new ATOM 880 N PHE A 54 5.388 -2.338 6.468 1.00 10.00 N ATOM 881 CA PHE A 54 5.013 -1.984 5.096 1.00 10.00 C ATOM 882 C PHE A 54 5.321 -0.517 4.816 1.00 10.00 C ATOM 883 O PHE A 54 5.978 -0.230 3.821 1.00 10.00 O ATOM 884 CB PHE A 54 3.530 -2.269 4.827 1.00 10.00 C ATOM 885 CG PHE A 54 3.065 -1.805 3.454 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.552 -2.431 2.289 1.00 10.00 C ATOM 887 CD2 PHE A 54 2.152 -0.737 3.337 1.00 10.00 C ATOM 888 CE1 PHE A 54 3.126 -1.997 1.021 1.00 10.00 C ATOM 889 CE2 PHE A 54 1.721 -0.310 2.068 1.00 10.00 C ATOM 890 CZ PHE A 54 2.208 -0.939 0.909 1.00 10.00 C ATOM 0 H PHE A 54 4.617 -2.710 7.023 1.00 10.00 H new ATOM 0 HA PHE A 54 5.605 -2.606 4.425 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.351 -3.340 4.920 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.929 -1.777 5.592 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.255 -3.247 2.370 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.782 -0.245 4.225 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.505 -2.478 0.131 1.00 10.00 H new ATOM 0 HE2 PHE A 54 1.015 0.503 1.984 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.877 -0.610 -0.065 1.00 10.00 H new ATOM 900 N ILE A 55 4.938 0.399 5.717 1.00 10.00 N ATOM 901 CA ILE A 55 5.231 1.835 5.577 1.00 10.00 C ATOM 902 C ILE A 55 6.738 2.100 5.406 1.00 10.00 C ATOM 903 O ILE A 55 7.105 2.956 4.608 1.00 10.00 O ATOM 904 CB ILE A 55 4.563 2.666 6.686 1.00 10.00 C ATOM 905 CG1 ILE A 55 3.037 2.640 6.427 1.00 10.00 C ATOM 906 CG2 ILE A 55 5.081 4.122 6.733 1.00 10.00 C ATOM 907 CD1 ILE A 55 2.206 3.241 7.558 1.00 10.00 C ATOM 0 H ILE A 55 4.417 0.167 6.563 1.00 10.00 H new ATOM 0 HA ILE A 55 4.776 2.181 4.649 1.00 10.00 H new ATOM 0 HB ILE A 55 4.808 2.231 7.655 1.00 10.00 H new ATOM 0 HG12 ILE A 55 2.826 3.183 5.506 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.723 1.608 6.268 1.00 10.00 H new ATOM 0 HG21 ILE A 55 4.576 4.662 7.534 1.00 10.00 H new ATOM 0 HG22 ILE A 55 6.155 4.120 6.918 1.00 10.00 H new ATOM 0 HG23 ILE A 55 4.878 4.611 5.781 1.00 10.00 H new ATOM 0 HD11 ILE A 55 1.148 3.186 7.301 1.00 10.00 H new ATOM 0 HD12 ILE A 55 2.386 2.684 8.477 1.00 10.00 H new ATOM 0 HD13 ILE A 55 2.490 4.283 7.704 1.00 10.00 H new ATOM 919 N GLN A 56 7.629 1.332 6.045 1.00 10.00 N ATOM 920 CA GLN A 56 9.081 1.487 5.848 1.00 10.00 C ATOM 921 C GLN A 56 9.525 1.150 4.408 1.00 10.00 C ATOM 922 O GLN A 56 10.341 1.866 3.825 1.00 10.00 O ATOM 923 CB GLN A 56 9.877 0.643 6.863 1.00 10.00 C ATOM 924 CG GLN A 56 9.438 0.785 8.330 1.00 10.00 C ATOM 925 CD GLN A 56 9.181 2.220 8.790 1.00 10.00 C ATOM 926 OE1 GLN A 56 10.008 3.114 8.652 1.00 10.00 O ATOM 927 NE2 GLN A 56 8.021 2.493 9.351 1.00 10.00 N ATOM 0 H GLN A 56 7.373 0.596 6.703 1.00 10.00 H new ATOM 0 HA GLN A 56 9.301 2.541 6.018 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.798 -0.406 6.578 1.00 10.00 H new ATOM 0 HB3 GLN A 56 10.930 0.915 6.789 1.00 10.00 H new ATOM 0 HG2 GLN A 56 8.529 0.203 8.480 1.00 10.00 H new ATOM 0 HG3 GLN A 56 10.206 0.347 8.968 1.00 10.00 H new ATOM 0 HE21 GLN A 56 7.326 1.756 9.470 1.00 10.00 H new ATOM 0 HE22 GLN A 56 7.818 3.442 9.666 1.00 10.00 H new ATOM 936 N MET A 57 8.960 0.093 3.812 1.00 10.00 N ATOM 937 CA MET A 57 9.208 -0.321 2.417 1.00 10.00 C ATOM 938 C MET A 57 8.476 0.560 1.388 1.00 10.00 C ATOM 939 O MET A 57 8.926 0.715 0.256 1.00 10.00 O ATOM 940 CB MET A 57 8.773 -1.780 2.235 1.00 10.00 C ATOM 941 CG MET A 57 9.551 -2.766 3.115 1.00 10.00 C ATOM 942 SD MET A 57 11.343 -2.896 2.832 1.00 10.00 S ATOM 943 CE MET A 57 11.983 -1.763 4.099 1.00 10.00 C ATOM 0 H MET A 57 8.300 -0.517 4.295 1.00 10.00 H new ATOM 0 HA MET A 57 10.277 -0.207 2.235 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.710 -1.865 2.461 1.00 10.00 H new ATOM 0 HB3 MET A 57 8.900 -2.061 1.189 1.00 10.00 H new ATOM 0 HG2 MET A 57 9.393 -2.487 4.157 1.00 10.00 H new ATOM 0 HG3 MET A 57 9.115 -3.756 2.980 1.00 10.00 H new ATOM 0 HE1 MET A 57 13.025 -2.003 4.308 1.00 10.00 H new ATOM 0 HE2 MET A 57 11.912 -0.737 3.739 1.00 10.00 H new ATOM 0 HE3 MET A 57 11.396 -1.869 5.011 1.00 10.00 H new ATOM 953 N LEU A 58 7.346 1.145 1.773 1.00 10.00 N ATOM 954 CA LEU A 58 6.475 2.021 0.997 1.00 10.00 C ATOM 955 C LEU A 58 6.992 3.470 0.911 1.00 10.00 C ATOM 956 O LEU A 58 6.881 4.093 -0.142 1.00 10.00 O ATOM 957 CB LEU A 58 5.137 1.876 1.722 1.00 10.00 C ATOM 958 CG LEU A 58 3.956 2.795 1.440 1.00 10.00 C ATOM 959 CD1 LEU A 58 4.041 4.100 2.242 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.683 3.029 -0.045 1.00 10.00 C ATOM 0 H LEU A 58 6.986 1.006 2.717 1.00 10.00 H new ATOM 0 HA LEU A 58 6.411 1.749 -0.057 1.00 10.00 H new ATOM 0 HB2 LEU A 58 4.792 0.858 1.541 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.348 1.956 2.788 1.00 10.00 H new ATOM 0 HG LEU A 58 3.078 2.256 1.795 1.00 10.00 H new ATOM 0 HD11 LEU A 58 3.179 4.726 2.011 1.00 10.00 H new ATOM 0 HD12 LEU A 58 4.048 3.872 3.308 1.00 10.00 H new ATOM 0 HD13 LEU A 58 4.956 4.630 1.978 1.00 10.00 H new ATOM 0 HD21 LEU A 58 2.827 3.694 -0.157 1.00 10.00 H new ATOM 0 HD22 LEU A 58 4.559 3.483 -0.509 1.00 10.00 H new ATOM 0 HD23 LEU A 58 3.469 2.077 -0.530 1.00 10.00 H new