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 53 HIS : no HE2:sc= 0.945 K(o=1.8,f=-5.4!) USER MOD Set 1.2: A 56 GLN : amide:sc= 0.815 K(o=1.8,f=-2.7!) USER MOD Set 2.1: A 25 ASN : amide:sc= -0.0148 X(o=-0.015,f=0) USER MOD Set 2.2: A 27 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 20 GLN : amide:sc= 0.833 K(o=2.6,f=1) USER MOD Set 3.2: A 23 GLN : amide:sc= 1.78 K(o=2.6,f=0.19) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 MET CE :methyl 175:sc= 0 (180deg=-0.0268) USER MOD Single : A 24 GLN : amide:sc= 0.793 K(o=0.79,f=0) USER MOD Single : A 34 GLN : amide:sc= 0.9 K(o=0.9,f=-3.9!) USER MOD Single : A 35 GLN : amide:sc= 1.12 K(o=1.1,f=-0.029) USER MOD Single : A 40 ASN : amide:sc= 0.234 K(o=0.23,f=-4.8!) USER MOD Single : A 42 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 45 GLN : amide:sc= 0.791 K(o=0.79,f=0) USER MOD Single : A 46 GLN : amide:sc= 0.53 K(o=0.53,f=0) USER MOD Single : A 48 SER OG : rot -19:sc= 0.0241 USER MOD Single : A 49 GLN : amide:sc= 0.953 K(o=0.95,f=0) USER MOD Single : A 50 HIS : no HE2:sc= 0.917 K(o=0.92,f=-3!) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 228 N PHE A 15 5.190 -2.424 -7.978 1.00 10.00 N ATOM 229 CA PHE A 15 5.795 -1.998 -6.704 1.00 10.00 C ATOM 230 C PHE A 15 6.933 -0.979 -6.928 1.00 10.00 C ATOM 231 O PHE A 15 7.219 -0.146 -6.067 1.00 10.00 O ATOM 232 CB PHE A 15 6.260 -3.230 -5.911 1.00 10.00 C ATOM 233 CG PHE A 15 6.156 -3.061 -4.404 1.00 10.00 C ATOM 234 CD1 PHE A 15 4.900 -3.174 -3.777 1.00 10.00 C ATOM 235 CD2 PHE A 15 7.302 -2.826 -3.622 1.00 10.00 C ATOM 236 CE1 PHE A 15 4.793 -3.060 -2.380 1.00 10.00 C ATOM 237 CE2 PHE A 15 7.197 -2.720 -2.222 1.00 10.00 C ATOM 238 CZ PHE A 15 5.941 -2.834 -1.601 1.00 10.00 C ATOM 0 HA PHE A 15 5.040 -1.481 -6.111 1.00 10.00 H new ATOM 0 HB2 PHE A 15 5.665 -4.092 -6.213 1.00 10.00 H new ATOM 0 HB3 PHE A 15 7.295 -3.450 -6.173 1.00 10.00 H new ATOM 0 HD1 PHE A 15 4.016 -3.349 -4.372 1.00 10.00 H new ATOM 0 HD2 PHE A 15 8.266 -2.727 -4.098 1.00 10.00 H new ATOM 0 HE1 PHE A 15 3.827 -3.146 -1.904 1.00 10.00 H new ATOM 0 HE2 PHE A 15 8.081 -2.551 -1.625 1.00 10.00 H new ATOM 0 HZ PHE A 15 5.858 -2.748 -0.528 1.00 10.00 H new ATOM 248 N GLN A 16 7.521 -0.973 -8.128 1.00 10.00 N ATOM 249 CA GLN A 16 8.340 0.108 -8.699 1.00 10.00 C ATOM 250 C GLN A 16 7.565 1.418 -9.000 1.00 10.00 C ATOM 251 O GLN A 16 8.179 2.391 -9.439 1.00 10.00 O ATOM 252 CB GLN A 16 8.990 -0.409 -10.000 1.00 10.00 C ATOM 253 CG GLN A 16 10.177 -1.354 -9.761 1.00 10.00 C ATOM 254 CD GLN A 16 10.789 -1.862 -11.071 1.00 10.00 C ATOM 255 OE1 GLN A 16 10.842 -1.178 -12.086 1.00 10.00 O ATOM 256 NE2 GLN A 16 11.277 -3.082 -11.117 1.00 10.00 N ATOM 0 H GLN A 16 7.435 -1.765 -8.765 1.00 10.00 H new ATOM 0 HA GLN A 16 9.080 0.370 -7.943 1.00 10.00 H new ATOM 0 HB2 GLN A 16 8.236 -0.929 -10.591 1.00 10.00 H new ATOM 0 HB3 GLN A 16 9.327 0.442 -10.591 1.00 10.00 H new ATOM 0 HG2 GLN A 16 10.941 -0.835 -9.183 1.00 10.00 H new ATOM 0 HG3 GLN A 16 9.847 -2.204 -9.163 1.00 10.00 H new ATOM 0 HE21 GLN A 16 11.247 -3.675 -10.288 1.00 10.00 H new ATOM 0 HE22 GLN A 16 11.686 -3.436 -11.982 1.00 10.00 H new ATOM 265 N GLN A 17 6.239 1.472 -8.804 1.00 10.00 N ATOM 266 CA GLN A 17 5.392 2.600 -9.234 1.00 10.00 C ATOM 267 C GLN A 17 4.442 3.107 -8.139 1.00 10.00 C ATOM 268 O GLN A 17 4.449 4.301 -7.844 1.00 10.00 O ATOM 269 CB GLN A 17 4.593 2.202 -10.492 1.00 10.00 C ATOM 270 CG GLN A 17 5.487 1.777 -11.668 1.00 10.00 C ATOM 271 CD GLN A 17 4.670 1.488 -12.926 1.00 10.00 C ATOM 272 OE1 GLN A 17 4.008 0.465 -13.047 1.00 10.00 O ATOM 273 NE2 GLN A 17 4.681 2.363 -13.912 1.00 10.00 N ATOM 0 H GLN A 17 5.718 0.729 -8.339 1.00 10.00 H new ATOM 0 HA GLN A 17 6.064 3.428 -9.460 1.00 10.00 H new ATOM 0 HB2 GLN A 17 3.919 1.383 -10.242 1.00 10.00 H new ATOM 0 HB3 GLN A 17 3.972 3.043 -10.801 1.00 10.00 H new ATOM 0 HG2 GLN A 17 6.211 2.565 -11.878 1.00 10.00 H new ATOM 0 HG3 GLN A 17 6.054 0.888 -11.391 1.00 10.00 H new ATOM 0 HE21 GLN A 17 5.227 3.220 -13.827 1.00 10.00 H new ATOM 0 HE22 GLN A 17 4.143 2.183 -14.760 1.00 10.00 H new ATOM 282 N MET A 18 3.656 2.237 -7.489 1.00 10.00 N ATOM 283 CA MET A 18 2.617 2.633 -6.525 1.00 10.00 C ATOM 284 C MET A 18 3.147 3.416 -5.316 1.00 10.00 C ATOM 285 O MET A 18 2.503 4.353 -4.851 1.00 10.00 O ATOM 286 CB MET A 18 1.826 1.388 -6.103 1.00 10.00 C ATOM 287 CG MET A 18 2.644 0.365 -5.290 1.00 10.00 C ATOM 288 SD MET A 18 1.764 -1.137 -4.773 1.00 10.00 S ATOM 289 CE MET A 18 1.518 -1.969 -6.365 1.00 10.00 C ATOM 0 H MET A 18 3.724 1.228 -7.619 1.00 10.00 H new ATOM 0 HA MET A 18 1.955 3.338 -7.029 1.00 10.00 H new ATOM 0 HB2 MET A 18 0.966 1.701 -5.511 1.00 10.00 H new ATOM 0 HB3 MET A 18 1.437 0.898 -6.996 1.00 10.00 H new ATOM 0 HG2 MET A 18 3.508 0.068 -5.884 1.00 10.00 H new ATOM 0 HG3 MET A 18 3.025 0.863 -4.398 1.00 10.00 H new ATOM 0 HE1 MET A 18 1.069 -2.948 -6.198 1.00 10.00 H new ATOM 0 HE2 MET A 18 0.858 -1.369 -6.991 1.00 10.00 H new ATOM 0 HE3 MET A 18 2.479 -2.091 -6.864 1.00 10.00 H new ATOM 299 N ARG A 19 4.359 3.095 -4.848 1.00 10.00 N ATOM 300 CA ARG A 19 5.027 3.782 -3.727 1.00 10.00 C ATOM 301 C ARG A 19 5.413 5.215 -4.069 1.00 10.00 C ATOM 302 O ARG A 19 5.294 6.099 -3.228 1.00 10.00 O ATOM 303 CB ARG A 19 6.282 2.995 -3.325 1.00 10.00 C ATOM 304 CG ARG A 19 5.948 1.540 -2.976 1.00 10.00 C ATOM 305 CD ARG A 19 7.176 0.848 -2.370 1.00 10.00 C ATOM 306 NE ARG A 19 8.097 0.409 -3.433 1.00 10.00 N ATOM 307 CZ ARG A 19 9.338 -0.017 -3.315 1.00 10.00 C ATOM 308 NH1 ARG A 19 10.018 0.043 -2.209 1.00 10.00 N ATOM 309 NH2 ARG A 19 9.921 -0.550 -4.348 1.00 10.00 N ATOM 0 H ARG A 19 4.916 2.337 -5.242 1.00 10.00 H new ATOM 0 HA ARG A 19 4.319 3.825 -2.899 1.00 10.00 H new ATOM 0 HB2 ARG A 19 7.003 3.017 -4.142 1.00 10.00 H new ATOM 0 HB3 ARG A 19 6.755 3.476 -2.469 1.00 10.00 H new ATOM 0 HG2 ARG A 19 5.118 1.508 -2.270 1.00 10.00 H new ATOM 0 HG3 ARG A 19 5.626 1.008 -3.871 1.00 10.00 H new ATOM 0 HD2 ARG A 19 7.690 1.532 -1.695 1.00 10.00 H new ATOM 0 HD3 ARG A 19 6.861 -0.010 -1.776 1.00 10.00 H new ATOM 0 HE ARG A 19 7.726 0.439 -4.383 1.00 10.00 H new ATOM 0 HH11 ARG A 19 9.593 0.437 -1.370 1.00 10.00 H new ATOM 0 HH12 ARG A 19 10.977 -0.304 -2.180 1.00 10.00 H new ATOM 0 HH21 ARG A 19 9.418 -0.633 -5.231 1.00 10.00 H new ATOM 0 HH22 ARG A 19 10.882 -0.885 -4.275 1.00 10.00 H new ATOM 323 N GLN A 20 5.798 5.458 -5.319 1.00 10.00 N ATOM 324 CA GLN A 20 6.098 6.802 -5.829 1.00 10.00 C ATOM 325 C GLN A 20 4.881 7.733 -5.769 1.00 10.00 C ATOM 326 O GLN A 20 5.033 8.939 -5.579 1.00 10.00 O ATOM 327 CB GLN A 20 6.628 6.737 -7.272 1.00 10.00 C ATOM 328 CG GLN A 20 8.059 7.286 -7.390 1.00 10.00 C ATOM 329 CD GLN A 20 8.145 8.789 -7.121 1.00 10.00 C ATOM 330 OE1 GLN A 20 7.757 9.615 -7.938 1.00 10.00 O ATOM 331 NE2 GLN A 20 8.649 9.207 -5.979 1.00 10.00 N ATOM 0 H GLN A 20 5.913 4.723 -6.017 1.00 10.00 H new ATOM 0 HA GLN A 20 6.869 7.215 -5.179 1.00 10.00 H new ATOM 0 HB2 GLN A 20 6.607 5.704 -7.619 1.00 10.00 H new ATOM 0 HB3 GLN A 20 5.967 7.306 -7.926 1.00 10.00 H new ATOM 0 HG2 GLN A 20 8.704 6.759 -6.687 1.00 10.00 H new ATOM 0 HG3 GLN A 20 8.441 7.079 -8.390 1.00 10.00 H new ATOM 0 HE21 GLN A 20 8.976 8.532 -5.288 1.00 10.00 H new ATOM 0 HE22 GLN A 20 8.712 10.206 -5.785 1.00 10.00 H new ATOM 340 N ILE A 21 3.674 7.176 -5.904 1.00 10.00 N ATOM 341 CA ILE A 21 2.412 7.910 -5.781 1.00 10.00 C ATOM 342 C ILE A 21 2.217 8.378 -4.329 1.00 10.00 C ATOM 343 O ILE A 21 1.840 9.519 -4.067 1.00 10.00 O ATOM 344 CB ILE A 21 1.211 7.035 -6.229 1.00 10.00 C ATOM 345 CG1 ILE A 21 1.536 6.251 -7.519 1.00 10.00 C ATOM 346 CG2 ILE A 21 -0.022 7.936 -6.408 1.00 10.00 C ATOM 347 CD1 ILE A 21 0.381 5.429 -8.103 1.00 10.00 C ATOM 0 H ILE A 21 3.545 6.184 -6.105 1.00 10.00 H new ATOM 0 HA ILE A 21 2.457 8.781 -6.435 1.00 10.00 H new ATOM 0 HB ILE A 21 1.000 6.291 -5.461 1.00 10.00 H new ATOM 0 HG12 ILE A 21 1.875 6.958 -8.277 1.00 10.00 H new ATOM 0 HG13 ILE A 21 2.369 5.579 -7.314 1.00 10.00 H new ATOM 0 HG21 ILE A 21 -0.872 7.331 -6.723 1.00 10.00 H new ATOM 0 HG22 ILE A 21 -0.255 8.425 -5.462 1.00 10.00 H new ATOM 0 HG23 ILE A 21 0.186 8.691 -7.166 1.00 10.00 H new ATOM 0 HD11 ILE A 21 0.717 4.919 -9.006 1.00 10.00 H new ATOM 0 HD12 ILE A 21 0.053 4.691 -7.371 1.00 10.00 H new ATOM 0 HD13 ILE A 21 -0.449 6.091 -8.348 1.00 10.00 H new ATOM 359 N ILE A 22 2.537 7.507 -3.371 1.00 10.00 N ATOM 360 CA ILE A 22 2.411 7.776 -1.928 1.00 10.00 C ATOM 361 C ILE A 22 3.502 8.739 -1.431 1.00 10.00 C ATOM 362 O ILE A 22 3.238 9.607 -0.602 1.00 10.00 O ATOM 363 CB ILE A 22 2.431 6.453 -1.133 1.00 10.00 C ATOM 364 CG1 ILE A 22 1.421 5.397 -1.639 1.00 10.00 C ATOM 365 CG2 ILE A 22 2.163 6.713 0.357 1.00 10.00 C ATOM 366 CD1 ILE A 22 0.031 5.937 -1.998 1.00 10.00 C ATOM 0 H ILE A 22 2.899 6.575 -3.575 1.00 10.00 H new ATOM 0 HA ILE A 22 1.452 8.267 -1.760 1.00 10.00 H new ATOM 0 HB ILE A 22 3.430 6.045 -1.285 1.00 10.00 H new ATOM 0 HG12 ILE A 22 1.841 4.909 -2.518 1.00 10.00 H new ATOM 0 HG13 ILE A 22 1.308 4.630 -0.873 1.00 10.00 H new ATOM 0 HG21 ILE A 22 2.181 5.768 0.900 1.00 10.00 H new ATOM 0 HG22 ILE A 22 2.932 7.375 0.755 1.00 10.00 H new ATOM 0 HG23 ILE A 22 1.185 7.180 0.475 1.00 10.00 H new ATOM 0 HD11 ILE A 22 -0.600 5.117 -2.341 1.00 10.00 H new ATOM 0 HD12 ILE A 22 -0.419 6.398 -1.118 1.00 10.00 H new ATOM 0 HD13 ILE A 22 0.123 6.680 -2.790 1.00 10.00 H new ATOM 378 N GLN A 23 4.711 8.641 -1.988 1.00 10.00 N ATOM 379 CA GLN A 23 5.856 9.526 -1.725 1.00 10.00 C ATOM 380 C GLN A 23 5.609 11.014 -2.065 1.00 10.00 C ATOM 381 O GLN A 23 6.398 11.871 -1.658 1.00 10.00 O ATOM 382 CB GLN A 23 7.069 8.977 -2.496 1.00 10.00 C ATOM 383 CG GLN A 23 7.686 7.740 -1.816 1.00 10.00 C ATOM 384 CD GLN A 23 8.630 6.948 -2.723 1.00 10.00 C ATOM 385 OE1 GLN A 23 9.067 7.385 -3.783 1.00 10.00 O ATOM 386 NE2 GLN A 23 8.971 5.736 -2.350 1.00 10.00 N ATOM 0 H GLN A 23 4.932 7.911 -2.665 1.00 10.00 H new ATOM 0 HA GLN A 23 6.035 9.521 -0.650 1.00 10.00 H new ATOM 0 HB2 GLN A 23 6.764 8.717 -3.510 1.00 10.00 H new ATOM 0 HB3 GLN A 23 7.826 9.757 -2.581 1.00 10.00 H new ATOM 0 HG2 GLN A 23 8.232 8.059 -0.928 1.00 10.00 H new ATOM 0 HG3 GLN A 23 6.884 7.083 -1.479 1.00 10.00 H new ATOM 0 HE21 GLN A 23 8.618 5.354 -1.472 1.00 10.00 H new ATOM 0 HE22 GLN A 23 9.589 5.176 -2.938 1.00 10.00 H new ATOM 395 N GLN A 24 4.514 11.341 -2.768 1.00 10.00 N ATOM 396 CA GLN A 24 4.107 12.694 -3.144 1.00 10.00 C ATOM 397 C GLN A 24 2.662 13.042 -2.739 1.00 10.00 C ATOM 398 O GLN A 24 2.351 14.206 -2.476 1.00 10.00 O ATOM 399 CB GLN A 24 4.324 12.839 -4.650 1.00 10.00 C ATOM 400 CG GLN A 24 3.424 11.990 -5.556 1.00 10.00 C ATOM 401 CD GLN A 24 3.869 12.063 -7.014 1.00 10.00 C ATOM 402 OE1 GLN A 24 3.532 12.976 -7.757 1.00 10.00 O ATOM 403 NE2 GLN A 24 4.651 11.109 -7.471 1.00 10.00 N ATOM 0 H GLN A 24 3.861 10.633 -3.103 1.00 10.00 H new ATOM 0 HA GLN A 24 4.719 13.409 -2.594 1.00 10.00 H new ATOM 0 HB2 GLN A 24 4.184 13.887 -4.915 1.00 10.00 H new ATOM 0 HB3 GLN A 24 5.362 12.590 -4.871 1.00 10.00 H new ATOM 0 HG2 GLN A 24 3.443 10.953 -5.220 1.00 10.00 H new ATOM 0 HG3 GLN A 24 2.393 12.334 -5.472 1.00 10.00 H new ATOM 0 HE21 GLN A 24 4.936 10.345 -6.858 1.00 10.00 H new ATOM 0 HE22 GLN A 24 4.973 11.133 -8.439 1.00 10.00 H new ATOM 412 N ASN A 25 1.802 12.029 -2.618 1.00 10.00 N ATOM 413 CA ASN A 25 0.439 12.108 -2.089 1.00 10.00 C ATOM 414 C ASN A 25 0.186 11.000 -1.043 1.00 10.00 C ATOM 415 O ASN A 25 -0.461 9.992 -1.345 1.00 10.00 O ATOM 416 CB ASN A 25 -0.583 12.108 -3.244 1.00 10.00 C ATOM 417 CG ASN A 25 -0.891 13.514 -3.721 1.00 10.00 C ATOM 418 OD1 ASN A 25 -0.504 13.941 -4.799 1.00 10.00 O ATOM 419 ND2 ASN A 25 -1.605 14.275 -2.918 1.00 10.00 N ATOM 0 H ASN A 25 2.051 11.081 -2.901 1.00 10.00 H new ATOM 0 HA ASN A 25 0.311 13.052 -1.559 1.00 10.00 H new ATOM 0 HB2 ASN A 25 -0.193 11.519 -4.074 1.00 10.00 H new ATOM 0 HB3 ASN A 25 -1.503 11.625 -2.915 1.00 10.00 H new ATOM 0 HD21 ASN A 25 -1.839 15.229 -3.194 1.00 10.00 H new ATOM 0 HD22 ASN A 25 -1.924 13.911 -2.020 1.00 10.00 H new ATOM 426 N PRO A 26 0.661 11.170 0.207 1.00 10.00 N ATOM 427 CA PRO A 26 0.422 10.211 1.289 1.00 10.00 C ATOM 428 C PRO A 26 -1.065 10.087 1.667 1.00 10.00 C ATOM 429 O PRO A 26 -1.488 9.056 2.191 1.00 10.00 O ATOM 430 CB PRO A 26 1.282 10.696 2.459 1.00 10.00 C ATOM 431 CG PRO A 26 1.397 12.198 2.218 1.00 10.00 C ATOM 432 CD PRO A 26 1.450 12.294 0.699 1.00 10.00 C ATOM 0 HA PRO A 26 0.695 9.202 0.981 1.00 10.00 H new ATOM 0 HB2 PRO A 26 0.813 10.478 3.419 1.00 10.00 H new ATOM 0 HB3 PRO A 26 2.260 10.214 2.465 1.00 10.00 H new ATOM 0 HG2 PRO A 26 0.544 12.740 2.628 1.00 10.00 H new ATOM 0 HG3 PRO A 26 2.292 12.614 2.681 1.00 10.00 H new ATOM 0 HD2 PRO A 26 1.040 13.242 0.352 1.00 10.00 H new ATOM 0 HD3 PRO A 26 2.477 12.240 0.338 1.00 10.00 H new ATOM 440 N SER A 27 -1.882 11.087 1.320 1.00 10.00 N ATOM 441 CA SER A 27 -3.351 11.045 1.356 1.00 10.00 C ATOM 442 C SER A 27 -3.980 9.906 0.533 1.00 10.00 C ATOM 443 O SER A 27 -5.124 9.530 0.793 1.00 10.00 O ATOM 444 CB SER A 27 -3.906 12.393 0.879 1.00 10.00 C ATOM 445 OG SER A 27 -3.349 12.768 -0.377 1.00 10.00 O ATOM 0 H SER A 27 -1.525 11.985 0.993 1.00 10.00 H new ATOM 0 HA SER A 27 -3.624 10.845 2.392 1.00 10.00 H new ATOM 0 HB2 SER A 27 -4.991 12.332 0.794 1.00 10.00 H new ATOM 0 HB3 SER A 27 -3.687 13.162 1.620 1.00 10.00 H new ATOM 0 HG SER A 27 -3.722 13.630 -0.656 1.00 10.00 H new ATOM 451 N LEU A 28 -3.240 9.316 -0.417 1.00 10.00 N ATOM 452 CA LEU A 28 -3.682 8.188 -1.246 1.00 10.00 C ATOM 453 C LEU A 28 -3.135 6.825 -0.782 1.00 10.00 C ATOM 454 O LEU A 28 -3.389 5.819 -1.440 1.00 10.00 O ATOM 455 CB LEU A 28 -3.334 8.456 -2.724 1.00 10.00 C ATOM 456 CG LEU A 28 -3.973 9.717 -3.335 1.00 10.00 C ATOM 457 CD1 LEU A 28 -3.675 9.731 -4.834 1.00 10.00 C ATOM 458 CD2 LEU A 28 -5.493 9.781 -3.165 1.00 10.00 C ATOM 0 H LEU A 28 -2.291 9.620 -0.635 1.00 10.00 H new ATOM 0 HA LEU A 28 -4.764 8.118 -1.132 1.00 10.00 H new ATOM 0 HB2 LEU A 28 -2.251 8.537 -2.816 1.00 10.00 H new ATOM 0 HB3 LEU A 28 -3.640 7.592 -3.314 1.00 10.00 H new ATOM 0 HG LEU A 28 -3.547 10.571 -2.809 1.00 10.00 H new ATOM 0 HD11 LEU A 28 -4.120 10.618 -5.285 1.00 10.00 H new ATOM 0 HD12 LEU A 28 -2.596 9.747 -4.990 1.00 10.00 H new ATOM 0 HD13 LEU A 28 -4.096 8.838 -5.297 1.00 10.00 H new ATOM 0 HD21 LEU A 28 -5.872 10.696 -3.620 1.00 10.00 H new ATOM 0 HD22 LEU A 28 -5.950 8.919 -3.650 1.00 10.00 H new ATOM 0 HD23 LEU A 28 -5.741 9.774 -2.104 1.00 10.00 H new ATOM 470 N LEU A 29 -2.433 6.745 0.356 1.00 10.00 N ATOM 471 CA LEU A 29 -2.088 5.466 0.995 1.00 10.00 C ATOM 472 C LEU A 29 -3.332 4.576 1.233 1.00 10.00 C ATOM 473 O LEU A 29 -3.343 3.444 0.739 1.00 10.00 O ATOM 474 CB LEU A 29 -1.262 5.745 2.266 1.00 10.00 C ATOM 475 CG LEU A 29 -0.900 4.507 3.106 1.00 10.00 C ATOM 476 CD1 LEU A 29 -0.184 3.439 2.283 1.00 10.00 C ATOM 477 CD2 LEU A 29 0.012 4.913 4.263 1.00 10.00 C ATOM 0 H LEU A 29 -2.088 7.562 0.859 1.00 10.00 H new ATOM 0 HA LEU A 29 -1.466 4.877 0.321 1.00 10.00 H new ATOM 0 HB2 LEU A 29 -0.340 6.248 1.976 1.00 10.00 H new ATOM 0 HB3 LEU A 29 -1.819 6.439 2.895 1.00 10.00 H new ATOM 0 HG LEU A 29 -1.837 4.089 3.475 1.00 10.00 H new ATOM 0 HD11 LEU A 29 0.051 2.586 2.919 1.00 10.00 H new ATOM 0 HD12 LEU A 29 -0.829 3.116 1.466 1.00 10.00 H new ATOM 0 HD13 LEU A 29 0.739 3.852 1.875 1.00 10.00 H new ATOM 0 HD21 LEU A 29 0.264 4.032 4.854 1.00 10.00 H new ATOM 0 HD22 LEU A 29 0.925 5.359 3.868 1.00 10.00 H new ATOM 0 HD23 LEU A 29 -0.502 5.638 4.894 1.00 10.00 H new ATOM 489 N PRO A 30 -4.414 5.075 1.870 1.00 10.00 N ATOM 490 CA PRO A 30 -5.701 4.379 1.940 1.00 10.00 C ATOM 491 C PRO A 30 -6.197 3.878 0.587 1.00 10.00 C ATOM 492 O PRO A 30 -6.571 2.718 0.428 1.00 10.00 O ATOM 493 CB PRO A 30 -6.697 5.398 2.502 1.00 10.00 C ATOM 494 CG PRO A 30 -5.866 6.468 3.193 1.00 10.00 C ATOM 495 CD PRO A 30 -4.444 6.297 2.665 1.00 10.00 C ATOM 0 HA PRO A 30 -5.595 3.490 2.562 1.00 10.00 H new ATOM 0 HB2 PRO A 30 -7.303 5.830 1.706 1.00 10.00 H new ATOM 0 HB3 PRO A 30 -7.384 4.925 3.204 1.00 10.00 H new ATOM 0 HG2 PRO A 30 -6.248 7.464 2.971 1.00 10.00 H new ATOM 0 HG3 PRO A 30 -5.898 6.349 4.276 1.00 10.00 H new ATOM 0 HD2 PRO A 30 -4.155 7.156 2.059 1.00 10.00 H new ATOM 0 HD3 PRO A 30 -3.734 6.235 3.490 1.00 10.00 H new ATOM 503 N ALA A 31 -6.155 4.765 -0.402 1.00 10.00 N ATOM 504 CA ALA A 31 -6.595 4.518 -1.764 1.00 10.00 C ATOM 505 C ALA A 31 -5.729 3.490 -2.529 1.00 10.00 C ATOM 506 O ALA A 31 -6.179 2.969 -3.551 1.00 10.00 O ATOM 507 CB ALA A 31 -6.667 5.882 -2.457 1.00 10.00 C ATOM 0 H ALA A 31 -5.799 5.711 -0.268 1.00 10.00 H new ATOM 0 HA ALA A 31 -7.576 4.042 -1.753 1.00 10.00 H new ATOM 0 HB1 ALA A 31 -6.995 5.749 -3.488 1.00 10.00 H new ATOM 0 HB2 ALA A 31 -7.376 6.521 -1.930 1.00 10.00 H new ATOM 0 HB3 ALA A 31 -5.682 6.348 -2.446 1.00 10.00 H new ATOM 513 N LEU A 32 -4.531 3.139 -2.032 1.00 10.00 N ATOM 514 CA LEU A 32 -3.684 2.095 -2.615 1.00 10.00 C ATOM 515 C LEU A 32 -3.916 0.761 -1.907 1.00 10.00 C ATOM 516 O LEU A 32 -4.054 -0.264 -2.567 1.00 10.00 O ATOM 517 CB LEU A 32 -2.219 2.534 -2.502 1.00 10.00 C ATOM 518 CG LEU A 32 -1.178 1.508 -2.984 1.00 10.00 C ATOM 519 CD1 LEU A 32 -1.439 1.051 -4.421 1.00 10.00 C ATOM 520 CD2 LEU A 32 0.219 2.127 -2.882 1.00 10.00 C ATOM 0 H LEU A 32 -4.123 3.578 -1.207 1.00 10.00 H new ATOM 0 HA LEU A 32 -3.937 1.954 -3.666 1.00 10.00 H new ATOM 0 HB2 LEU A 32 -2.089 3.453 -3.074 1.00 10.00 H new ATOM 0 HB3 LEU A 32 -2.010 2.775 -1.460 1.00 10.00 H new ATOM 0 HG LEU A 32 -1.252 0.627 -2.346 1.00 10.00 H new ATOM 0 HD11 LEU A 32 -0.679 0.328 -4.717 1.00 10.00 H new ATOM 0 HD12 LEU A 32 -2.424 0.588 -4.482 1.00 10.00 H new ATOM 0 HD13 LEU A 32 -1.400 1.911 -5.089 1.00 10.00 H new ATOM 0 HD21 LEU A 32 0.962 1.406 -3.222 1.00 10.00 H new ATOM 0 HD22 LEU A 32 0.268 3.020 -3.506 1.00 10.00 H new ATOM 0 HD23 LEU A 32 0.423 2.397 -1.846 1.00 10.00 H new ATOM 532 N LEU A 33 -4.055 0.776 -0.581 1.00 10.00 N ATOM 533 CA LEU A 33 -4.492 -0.381 0.203 1.00 10.00 C ATOM 534 C LEU A 33 -5.852 -0.896 -0.300 1.00 10.00 C ATOM 535 O LEU A 33 -6.010 -2.086 -0.573 1.00 10.00 O ATOM 536 CB LEU A 33 -4.551 0.031 1.682 1.00 10.00 C ATOM 537 CG LEU A 33 -3.168 0.349 2.281 1.00 10.00 C ATOM 538 CD1 LEU A 33 -3.309 1.357 3.416 1.00 10.00 C ATOM 539 CD2 LEU A 33 -2.503 -0.918 2.814 1.00 10.00 C ATOM 0 H LEU A 33 -3.865 1.602 -0.014 1.00 10.00 H new ATOM 0 HA LEU A 33 -3.784 -1.202 0.089 1.00 10.00 H new ATOM 0 HB2 LEU A 33 -5.193 0.906 1.783 1.00 10.00 H new ATOM 0 HB3 LEU A 33 -5.013 -0.771 2.257 1.00 10.00 H new ATOM 0 HG LEU A 33 -2.546 0.769 1.491 1.00 10.00 H new ATOM 0 HD11 LEU A 33 -2.326 1.575 3.833 1.00 10.00 H new ATOM 0 HD12 LEU A 33 -3.753 2.276 3.033 1.00 10.00 H new ATOM 0 HD13 LEU A 33 -3.949 0.941 4.194 1.00 10.00 H new ATOM 0 HD21 LEU A 33 -1.528 -0.669 3.232 1.00 10.00 H new ATOM 0 HD22 LEU A 33 -3.129 -1.358 3.590 1.00 10.00 H new ATOM 0 HD23 LEU A 33 -2.377 -1.633 2.001 1.00 10.00 H new ATOM 551 N GLN A 34 -6.803 0.014 -0.540 1.00 10.00 N ATOM 552 CA GLN A 34 -8.076 -0.308 -1.189 1.00 10.00 C ATOM 553 C GLN A 34 -7.885 -0.934 -2.578 1.00 10.00 C ATOM 554 O GLN A 34 -8.620 -1.863 -2.918 1.00 10.00 O ATOM 555 CB GLN A 34 -8.947 0.958 -1.291 1.00 10.00 C ATOM 556 CG GLN A 34 -9.591 1.365 0.047 1.00 10.00 C ATOM 557 CD GLN A 34 -10.660 0.384 0.532 1.00 10.00 C ATOM 558 OE1 GLN A 34 -11.440 -0.169 -0.236 1.00 10.00 O ATOM 559 NE2 GLN A 34 -10.737 0.112 1.816 1.00 10.00 N ATOM 0 H GLN A 34 -6.709 0.998 -0.288 1.00 10.00 H new ATOM 0 HA GLN A 34 -8.578 -1.052 -0.570 1.00 10.00 H new ATOM 0 HB2 GLN A 34 -8.335 1.783 -1.657 1.00 10.00 H new ATOM 0 HB3 GLN A 34 -9.732 0.792 -2.028 1.00 10.00 H new ATOM 0 HG2 GLN A 34 -8.813 1.447 0.806 1.00 10.00 H new ATOM 0 HG3 GLN A 34 -10.038 2.354 -0.059 1.00 10.00 H new ATOM 0 HE21 GLN A 34 -10.098 0.561 2.472 1.00 10.00 H new ATOM 0 HE22 GLN A 34 -11.436 -0.548 2.156 1.00 10.00 H new ATOM 568 N GLN A 35 -6.900 -0.487 -3.371 1.00 10.00 N ATOM 569 CA GLN A 35 -6.705 -0.985 -4.731 1.00 10.00 C ATOM 570 C GLN A 35 -6.033 -2.360 -4.733 1.00 10.00 C ATOM 571 O GLN A 35 -6.433 -3.229 -5.504 1.00 10.00 O ATOM 572 CB GLN A 35 -5.908 0.054 -5.533 1.00 10.00 C ATOM 573 CG GLN A 35 -5.552 -0.417 -6.949 1.00 10.00 C ATOM 574 CD GLN A 35 -6.758 -0.765 -7.824 1.00 10.00 C ATOM 575 OE1 GLN A 35 -7.784 -0.096 -7.829 1.00 10.00 O ATOM 576 NE2 GLN A 35 -6.686 -1.826 -8.599 1.00 10.00 N ATOM 0 H GLN A 35 -6.225 0.223 -3.087 1.00 10.00 H new ATOM 0 HA GLN A 35 -7.674 -1.125 -5.209 1.00 10.00 H new ATOM 0 HB2 GLN A 35 -6.487 0.975 -5.599 1.00 10.00 H new ATOM 0 HB3 GLN A 35 -4.990 0.292 -4.995 1.00 10.00 H new ATOM 0 HG2 GLN A 35 -4.974 0.364 -7.443 1.00 10.00 H new ATOM 0 HG3 GLN A 35 -4.908 -1.293 -6.876 1.00 10.00 H new ATOM 0 HE21 GLN A 35 -5.839 -2.395 -8.608 1.00 10.00 H new ATOM 0 HE22 GLN A 35 -7.477 -2.080 -9.191 1.00 10.00 H new ATOM 585 N ILE A 36 -5.085 -2.605 -3.826 1.00 10.00 N ATOM 586 CA ILE A 36 -4.533 -3.941 -3.583 1.00 10.00 C ATOM 587 C ILE A 36 -5.668 -4.906 -3.205 1.00 10.00 C ATOM 588 O ILE A 36 -5.740 -5.999 -3.755 1.00 10.00 O ATOM 589 CB ILE A 36 -3.413 -3.884 -2.528 1.00 10.00 C ATOM 590 CG1 ILE A 36 -2.231 -3.015 -3.024 1.00 10.00 C ATOM 591 CG2 ILE A 36 -2.894 -5.308 -2.220 1.00 10.00 C ATOM 592 CD1 ILE A 36 -1.385 -2.478 -1.867 1.00 10.00 C ATOM 0 H ILE A 36 -4.676 -1.880 -3.237 1.00 10.00 H new ATOM 0 HA ILE A 36 -4.072 -4.323 -4.494 1.00 10.00 H new ATOM 0 HB ILE A 36 -3.829 -3.439 -1.624 1.00 10.00 H new ATOM 0 HG12 ILE A 36 -1.601 -3.606 -3.689 1.00 10.00 H new ATOM 0 HG13 ILE A 36 -2.616 -2.180 -3.609 1.00 10.00 H new ATOM 0 HG21 ILE A 36 -2.102 -5.253 -1.473 1.00 10.00 H new ATOM 0 HG22 ILE A 36 -3.712 -5.919 -1.838 1.00 10.00 H new ATOM 0 HG23 ILE A 36 -2.501 -5.757 -3.132 1.00 10.00 H new ATOM 0 HD11 ILE A 36 -0.568 -1.875 -2.263 1.00 10.00 H new ATOM 0 HD12 ILE A 36 -2.007 -1.864 -1.216 1.00 10.00 H new ATOM 0 HD13 ILE A 36 -0.976 -3.312 -1.297 1.00 10.00 H new ATOM 604 N GLY A 37 -6.637 -4.486 -2.381 1.00 10.00 N ATOM 605 CA GLY A 37 -7.844 -5.273 -2.096 1.00 10.00 C ATOM 606 C GLY A 37 -8.739 -5.591 -3.313 1.00 10.00 C ATOM 607 O GLY A 37 -9.498 -6.559 -3.260 1.00 10.00 O ATOM 0 H GLY A 37 -6.606 -3.591 -1.893 1.00 10.00 H new ATOM 0 HA2 GLY A 37 -7.542 -6.213 -1.635 1.00 10.00 H new ATOM 0 HA3 GLY A 37 -8.441 -4.735 -1.360 1.00 10.00 H new ATOM 611 N ARG A 38 -8.646 -4.833 -4.422 1.00 10.00 N ATOM 612 CA ARG A 38 -9.357 -5.109 -5.692 1.00 10.00 C ATOM 613 C ARG A 38 -8.670 -6.140 -6.603 1.00 10.00 C ATOM 614 O ARG A 38 -9.314 -6.638 -7.526 1.00 10.00 O ATOM 615 CB ARG A 38 -9.589 -3.808 -6.485 1.00 10.00 C ATOM 616 CG ARG A 38 -10.409 -2.730 -5.760 1.00 10.00 C ATOM 617 CD ARG A 38 -11.677 -3.252 -5.070 1.00 10.00 C ATOM 618 NE ARG A 38 -12.528 -2.159 -4.551 1.00 10.00 N ATOM 619 CZ ARG A 38 -12.435 -1.563 -3.375 1.00 10.00 C ATOM 620 NH1 ARG A 38 -11.444 -1.760 -2.557 1.00 10.00 N ATOM 621 NH2 ARG A 38 -13.350 -0.729 -2.974 1.00 10.00 N ATOM 0 H ARG A 38 -8.065 -3.996 -4.465 1.00 10.00 H new ATOM 0 HA ARG A 38 -10.306 -5.549 -5.387 1.00 10.00 H new ATOM 0 HB2 ARG A 38 -8.619 -3.386 -6.749 1.00 10.00 H new ATOM 0 HB3 ARG A 38 -10.093 -4.057 -7.419 1.00 10.00 H new ATOM 0 HG2 ARG A 38 -9.776 -2.250 -5.014 1.00 10.00 H new ATOM 0 HG3 ARG A 38 -10.692 -1.962 -6.479 1.00 10.00 H new ATOM 0 HD2 ARG A 38 -12.251 -3.851 -5.777 1.00 10.00 H new ATOM 0 HD3 ARG A 38 -11.395 -3.911 -4.248 1.00 10.00 H new ATOM 0 HE ARG A 38 -13.269 -1.829 -5.169 1.00 10.00 H new ATOM 0 HH11 ARG A 38 -10.691 -2.399 -2.812 1.00 10.00 H new ATOM 0 HH12 ARG A 38 -11.419 -1.275 -1.660 1.00 10.00 H new ATOM 0 HH21 ARG A 38 -14.153 -0.528 -3.570 1.00 10.00 H new ATOM 0 HH22 ARG A 38 -13.264 -0.277 -2.064 1.00 10.00 H new ATOM 635 N GLU A 39 -7.395 -6.471 -6.371 1.00 10.00 N ATOM 636 CA GLU A 39 -6.582 -7.287 -7.303 1.00 10.00 C ATOM 637 C GLU A 39 -5.722 -8.381 -6.640 1.00 10.00 C ATOM 638 O GLU A 39 -5.415 -9.398 -7.266 1.00 10.00 O ATOM 639 CB GLU A 39 -5.735 -6.354 -8.182 1.00 10.00 C ATOM 640 CG GLU A 39 -4.594 -5.659 -7.434 1.00 10.00 C ATOM 641 CD GLU A 39 -3.882 -4.637 -8.339 1.00 10.00 C ATOM 642 OE1 GLU A 39 -4.433 -3.532 -8.565 1.00 10.00 O ATOM 643 OE2 GLU A 39 -2.766 -4.936 -8.829 1.00 10.00 O ATOM 0 H GLU A 39 -6.890 -6.184 -5.533 1.00 10.00 H new ATOM 0 HA GLU A 39 -7.286 -7.850 -7.915 1.00 10.00 H new ATOM 0 HB2 GLU A 39 -5.317 -6.930 -9.007 1.00 10.00 H new ATOM 0 HB3 GLU A 39 -6.384 -5.595 -8.619 1.00 10.00 H new ATOM 0 HG2 GLU A 39 -4.987 -5.156 -6.551 1.00 10.00 H new ATOM 0 HG3 GLU A 39 -3.877 -6.402 -7.085 1.00 10.00 H new ATOM 650 N ASN A 40 -5.382 -8.203 -5.364 1.00 10.00 N ATOM 651 CA ASN A 40 -4.735 -9.182 -4.493 1.00 10.00 C ATOM 652 C ASN A 40 -5.194 -9.007 -3.023 1.00 10.00 C ATOM 653 O ASN A 40 -4.420 -8.546 -2.178 1.00 10.00 O ATOM 654 CB ASN A 40 -3.200 -9.105 -4.641 1.00 10.00 C ATOM 655 CG ASN A 40 -2.547 -10.410 -4.215 1.00 10.00 C ATOM 656 OD1 ASN A 40 -3.034 -11.126 -3.352 1.00 10.00 O ATOM 657 ND2 ASN A 40 -1.435 -10.774 -4.811 1.00 10.00 N ATOM 0 H ASN A 40 -5.561 -7.321 -4.884 1.00 10.00 H new ATOM 0 HA ASN A 40 -5.041 -10.182 -4.801 1.00 10.00 H new ATOM 0 HB2 ASN A 40 -2.941 -8.886 -5.677 1.00 10.00 H new ATOM 0 HB3 ASN A 40 -2.813 -8.286 -4.035 1.00 10.00 H new ATOM 0 HD21 ASN A 40 -0.982 -11.651 -4.553 1.00 10.00 H new ATOM 0 HD22 ASN A 40 -1.025 -10.180 -5.532 1.00 10.00 H new ATOM 664 N PRO A 41 -6.443 -9.367 -2.668 1.00 10.00 N ATOM 665 CA PRO A 41 -6.940 -9.260 -1.292 1.00 10.00 C ATOM 666 C PRO A 41 -6.153 -10.107 -0.275 1.00 10.00 C ATOM 667 O PRO A 41 -6.219 -9.846 0.927 1.00 10.00 O ATOM 668 CB PRO A 41 -8.423 -9.639 -1.363 1.00 10.00 C ATOM 669 CG PRO A 41 -8.498 -10.546 -2.585 1.00 10.00 C ATOM 670 CD PRO A 41 -7.476 -9.920 -3.531 1.00 10.00 C ATOM 0 HA PRO A 41 -6.803 -8.247 -0.915 1.00 10.00 H new ATOM 0 HB2 PRO A 41 -8.750 -10.154 -0.460 1.00 10.00 H new ATOM 0 HB3 PRO A 41 -9.057 -8.760 -1.476 1.00 10.00 H new ATOM 0 HG2 PRO A 41 -8.244 -11.577 -2.340 1.00 10.00 H new ATOM 0 HG3 PRO A 41 -9.498 -10.558 -3.019 1.00 10.00 H new ATOM 0 HD2 PRO A 41 -7.063 -10.664 -4.212 1.00 10.00 H new ATOM 0 HD3 PRO A 41 -7.932 -9.144 -4.145 1.00 10.00 H new ATOM 678 N GLN A 42 -5.370 -11.089 -0.729 1.00 10.00 N ATOM 679 CA GLN A 42 -4.460 -11.880 0.109 1.00 10.00 C ATOM 680 C GLN A 42 -3.172 -11.113 0.435 1.00 10.00 C ATOM 681 O GLN A 42 -2.717 -11.129 1.580 1.00 10.00 O ATOM 682 CB GLN A 42 -4.107 -13.188 -0.610 1.00 10.00 C ATOM 683 CG GLN A 42 -5.369 -13.966 -1.013 1.00 10.00 C ATOM 684 CD GLN A 42 -5.065 -15.361 -1.565 1.00 10.00 C ATOM 685 OE1 GLN A 42 -4.093 -15.596 -2.273 1.00 10.00 O ATOM 686 NE2 GLN A 42 -5.883 -16.350 -1.264 1.00 10.00 N ATOM 0 H GLN A 42 -5.349 -11.364 -1.711 1.00 10.00 H new ATOM 0 HA GLN A 42 -4.971 -12.091 1.048 1.00 10.00 H new ATOM 0 HB2 GLN A 42 -3.515 -12.968 -1.498 1.00 10.00 H new ATOM 0 HB3 GLN A 42 -3.489 -13.807 0.040 1.00 10.00 H new ATOM 0 HG2 GLN A 42 -6.023 -14.060 -0.146 1.00 10.00 H new ATOM 0 HG3 GLN A 42 -5.915 -13.396 -1.764 1.00 10.00 H new ATOM 0 HE21 GLN A 42 -6.698 -16.177 -0.676 1.00 10.00 H new ATOM 0 HE22 GLN A 42 -5.701 -17.289 -1.619 1.00 10.00 H new ATOM 695 N LEU A 43 -2.597 -10.397 -0.539 1.00 10.00 N ATOM 696 CA LEU A 43 -1.522 -9.430 -0.293 1.00 10.00 C ATOM 697 C LEU A 43 -2.006 -8.284 0.597 1.00 10.00 C ATOM 698 O LEU A 43 -1.244 -7.777 1.414 1.00 10.00 O ATOM 699 CB LEU A 43 -1.024 -8.859 -1.632 1.00 10.00 C ATOM 700 CG LEU A 43 0.219 -7.962 -1.531 1.00 10.00 C ATOM 701 CD1 LEU A 43 1.384 -8.632 -0.801 1.00 10.00 C ATOM 702 CD2 LEU A 43 0.682 -7.560 -2.931 1.00 10.00 C ATOM 0 H LEU A 43 -2.865 -10.472 -1.520 1.00 10.00 H new ATOM 0 HA LEU A 43 -0.709 -9.946 0.218 1.00 10.00 H new ATOM 0 HB2 LEU A 43 -0.802 -9.688 -2.304 1.00 10.00 H new ATOM 0 HB3 LEU A 43 -1.831 -8.286 -2.089 1.00 10.00 H new ATOM 0 HG LEU A 43 -0.075 -7.088 -0.950 1.00 10.00 H new ATOM 0 HD11 LEU A 43 2.231 -7.947 -0.763 1.00 10.00 H new ATOM 0 HD12 LEU A 43 1.079 -8.888 0.213 1.00 10.00 H new ATOM 0 HD13 LEU A 43 1.673 -9.538 -1.333 1.00 10.00 H new ATOM 0 HD21 LEU A 43 1.564 -6.924 -2.854 1.00 10.00 H new ATOM 0 HD22 LEU A 43 0.929 -8.454 -3.503 1.00 10.00 H new ATOM 0 HD23 LEU A 43 -0.116 -7.015 -3.435 1.00 10.00 H new ATOM 714 N LEU A 44 -3.278 -7.899 0.465 1.00 10.00 N ATOM 715 CA LEU A 44 -3.846 -6.790 1.245 1.00 10.00 C ATOM 716 C LEU A 44 -3.898 -7.143 2.735 1.00 10.00 C ATOM 717 O LEU A 44 -3.334 -6.452 3.582 1.00 10.00 O ATOM 718 CB LEU A 44 -5.248 -6.457 0.707 1.00 10.00 C ATOM 719 CG LEU A 44 -5.848 -5.104 1.134 1.00 10.00 C ATOM 720 CD1 LEU A 44 -6.898 -5.258 2.222 1.00 10.00 C ATOM 721 CD2 LEU A 44 -4.849 -4.029 1.569 1.00 10.00 C ATOM 0 H LEU A 44 -3.938 -8.339 -0.176 1.00 10.00 H new ATOM 0 HA LEU A 44 -3.208 -5.913 1.140 1.00 10.00 H new ATOM 0 HB2 LEU A 44 -5.210 -6.484 -0.382 1.00 10.00 H new ATOM 0 HB3 LEU A 44 -5.930 -7.247 1.022 1.00 10.00 H new ATOM 0 HG LEU A 44 -6.298 -4.748 0.207 1.00 10.00 H new ATOM 0 HD11 LEU A 44 -7.291 -4.277 2.489 1.00 10.00 H new ATOM 0 HD12 LEU A 44 -7.710 -5.888 1.858 1.00 10.00 H new ATOM 0 HD13 LEU A 44 -6.447 -5.720 3.100 1.00 10.00 H new ATOM 0 HD21 LEU A 44 -5.387 -3.123 1.846 1.00 10.00 H new ATOM 0 HD22 LEU A 44 -4.278 -4.388 2.425 1.00 10.00 H new ATOM 0 HD23 LEU A 44 -4.169 -3.810 0.746 1.00 10.00 H new ATOM 733 N GLN A 45 -4.518 -8.285 3.023 1.00 10.00 N ATOM 734 CA GLN A 45 -4.541 -8.909 4.355 1.00 10.00 C ATOM 735 C GLN A 45 -3.138 -9.194 4.935 1.00 10.00 C ATOM 736 O GLN A 45 -2.964 -9.183 6.152 1.00 10.00 O ATOM 737 CB GLN A 45 -5.383 -10.192 4.307 1.00 10.00 C ATOM 738 CG GLN A 45 -6.884 -9.881 4.196 1.00 10.00 C ATOM 739 CD GLN A 45 -7.700 -11.140 3.918 1.00 10.00 C ATOM 740 OE1 GLN A 45 -8.246 -11.780 4.809 1.00 10.00 O ATOM 741 NE2 GLN A 45 -7.807 -11.542 2.669 1.00 10.00 N ATOM 0 H GLN A 45 -5.033 -8.820 2.323 1.00 10.00 H new ATOM 0 HA GLN A 45 -4.995 -8.188 5.034 1.00 10.00 H new ATOM 0 HB2 GLN A 45 -5.073 -10.799 3.457 1.00 10.00 H new ATOM 0 HB3 GLN A 45 -5.199 -10.782 5.205 1.00 10.00 H new ATOM 0 HG2 GLN A 45 -7.230 -9.420 5.121 1.00 10.00 H new ATOM 0 HG3 GLN A 45 -7.048 -9.157 3.398 1.00 10.00 H new ATOM 0 HE21 GLN A 45 -7.355 -11.014 1.923 1.00 10.00 H new ATOM 0 HE22 GLN A 45 -8.342 -12.382 2.448 1.00 10.00 H new ATOM 750 N GLN A 46 -2.117 -9.435 4.104 1.00 10.00 N ATOM 751 CA GLN A 46 -0.722 -9.542 4.547 1.00 10.00 C ATOM 752 C GLN A 46 -0.074 -8.187 4.861 1.00 10.00 C ATOM 753 O GLN A 46 0.605 -8.057 5.879 1.00 10.00 O ATOM 754 CB GLN A 46 0.073 -10.267 3.469 1.00 10.00 C ATOM 755 CG GLN A 46 -0.125 -11.773 3.672 1.00 10.00 C ATOM 756 CD GLN A 46 0.488 -12.562 2.534 1.00 10.00 C ATOM 757 OE1 GLN A 46 1.585 -13.100 2.608 1.00 10.00 O ATOM 758 NE2 GLN A 46 -0.209 -12.629 1.427 1.00 10.00 N ATOM 0 H GLN A 46 -2.236 -9.562 3.099 1.00 10.00 H new ATOM 0 HA GLN A 46 -0.715 -10.100 5.483 1.00 10.00 H new ATOM 0 HB2 GLN A 46 -0.267 -9.968 2.478 1.00 10.00 H new ATOM 0 HB3 GLN A 46 1.130 -10.009 3.535 1.00 10.00 H new ATOM 0 HG2 GLN A 46 0.327 -12.078 4.615 1.00 10.00 H new ATOM 0 HG3 GLN A 46 -1.189 -11.997 3.742 1.00 10.00 H new ATOM 0 HE21 GLN A 46 -1.123 -12.179 1.371 1.00 10.00 H new ATOM 0 HE22 GLN A 46 0.162 -13.132 0.621 1.00 10.00 H new ATOM 767 N ILE A 47 -0.297 -7.171 4.025 1.00 10.00 N ATOM 768 CA ILE A 47 0.156 -5.794 4.251 1.00 10.00 C ATOM 769 C ILE A 47 -0.451 -5.209 5.532 1.00 10.00 C ATOM 770 O ILE A 47 0.268 -4.576 6.302 1.00 10.00 O ATOM 771 CB ILE A 47 -0.138 -4.940 2.995 1.00 10.00 C ATOM 772 CG1 ILE A 47 0.944 -5.271 1.943 1.00 10.00 C ATOM 773 CG2 ILE A 47 -0.151 -3.435 3.305 1.00 10.00 C ATOM 774 CD1 ILE A 47 0.673 -4.692 0.555 1.00 10.00 C ATOM 0 H ILE A 47 -0.810 -7.284 3.151 1.00 10.00 H new ATOM 0 HA ILE A 47 1.235 -5.788 4.408 1.00 10.00 H new ATOM 0 HB ILE A 47 -1.133 -5.180 2.620 1.00 10.00 H new ATOM 0 HG12 ILE A 47 1.905 -4.898 2.298 1.00 10.00 H new ATOM 0 HG13 ILE A 47 1.034 -6.354 1.860 1.00 10.00 H new ATOM 0 HG21 ILE A 47 -0.361 -2.877 2.392 1.00 10.00 H new ATOM 0 HG22 ILE A 47 -0.922 -3.223 4.046 1.00 10.00 H new ATOM 0 HG23 ILE A 47 0.821 -3.136 3.697 1.00 10.00 H new ATOM 0 HD11 ILE A 47 1.481 -4.972 -0.120 1.00 10.00 H new ATOM 0 HD12 ILE A 47 -0.270 -5.084 0.175 1.00 10.00 H new ATOM 0 HD13 ILE A 47 0.614 -3.605 0.619 1.00 10.00 H new ATOM 786 N SER A 48 -1.733 -5.456 5.815 1.00 10.00 N ATOM 787 CA SER A 48 -2.383 -4.945 7.037 1.00 10.00 C ATOM 788 C SER A 48 -1.838 -5.599 8.317 1.00 10.00 C ATOM 789 O SER A 48 -1.711 -4.938 9.350 1.00 10.00 O ATOM 790 CB SER A 48 -3.907 -5.082 6.958 1.00 10.00 C ATOM 791 OG SER A 48 -4.306 -6.440 6.921 1.00 10.00 O ATOM 0 H SER A 48 -2.347 -6.008 5.216 1.00 10.00 H new ATOM 0 HA SER A 48 -2.137 -3.885 7.095 1.00 10.00 H new ATOM 0 HB2 SER A 48 -4.362 -4.592 7.818 1.00 10.00 H new ATOM 0 HB3 SER A 48 -4.274 -4.570 6.068 1.00 10.00 H new ATOM 0 HG SER A 48 -3.545 -6.998 6.656 1.00 10.00 H new ATOM 797 N GLN A 49 -1.419 -6.867 8.234 1.00 10.00 N ATOM 798 CA GLN A 49 -0.685 -7.595 9.279 1.00 10.00 C ATOM 799 C GLN A 49 0.760 -7.090 9.512 1.00 10.00 C ATOM 800 O GLN A 49 1.378 -7.460 10.513 1.00 10.00 O ATOM 801 CB GLN A 49 -0.699 -9.096 8.928 1.00 10.00 C ATOM 802 CG GLN A 49 -2.023 -9.753 9.346 1.00 10.00 C ATOM 803 CD GLN A 49 -2.072 -11.224 8.941 1.00 10.00 C ATOM 804 OE1 GLN A 49 -1.742 -12.126 9.700 1.00 10.00 O ATOM 805 NE2 GLN A 49 -2.477 -11.521 7.724 1.00 10.00 N ATOM 0 H GLN A 49 -1.588 -7.437 7.405 1.00 10.00 H new ATOM 0 HA GLN A 49 -1.195 -7.412 10.225 1.00 10.00 H new ATOM 0 HB2 GLN A 49 -0.550 -9.223 7.856 1.00 10.00 H new ATOM 0 HB3 GLN A 49 0.131 -9.596 9.426 1.00 10.00 H new ATOM 0 HG2 GLN A 49 -2.147 -9.668 10.426 1.00 10.00 H new ATOM 0 HG3 GLN A 49 -2.855 -9.220 8.886 1.00 10.00 H new ATOM 0 HE21 GLN A 49 -2.754 -10.778 7.083 1.00 10.00 H new ATOM 0 HE22 GLN A 49 -2.513 -12.495 7.422 1.00 10.00 H new ATOM 814 N HIS A 50 1.295 -6.234 8.630 1.00 10.00 N ATOM 815 CA HIS A 50 2.686 -5.748 8.640 1.00 10.00 C ATOM 816 C HIS A 50 2.782 -4.241 8.309 1.00 10.00 C ATOM 817 O HIS A 50 3.778 -3.782 7.749 1.00 10.00 O ATOM 818 CB HIS A 50 3.520 -6.606 7.665 1.00 10.00 C ATOM 819 CG HIS A 50 3.561 -8.074 8.010 1.00 10.00 C ATOM 820 ND1 HIS A 50 2.689 -9.033 7.553 1.00 10.00 N ATOM 821 CD2 HIS A 50 4.448 -8.701 8.844 1.00 10.00 C ATOM 822 CE1 HIS A 50 3.026 -10.210 8.108 1.00 10.00 C ATOM 823 NE2 HIS A 50 4.105 -10.061 8.897 1.00 10.00 N ATOM 0 H HIS A 50 0.751 -5.845 7.860 1.00 10.00 H new ATOM 0 HA HIS A 50 3.089 -5.853 9.647 1.00 10.00 H new ATOM 0 HB2 HIS A 50 3.113 -6.492 6.660 1.00 10.00 H new ATOM 0 HB3 HIS A 50 4.540 -6.221 7.642 1.00 10.00 H new ATOM 0 HD1 HIS A 50 1.918 -8.878 6.904 1.00 10.00 H new ATOM 0 HD2 HIS A 50 5.267 -8.232 9.369 1.00 10.00 H new ATOM 0 HE1 HIS A 50 2.505 -11.142 7.944 1.00 10.00 H new ATOM 831 N GLN A 51 1.737 -3.458 8.605 1.00 10.00 N ATOM 832 CA GLN A 51 1.536 -2.109 8.062 1.00 10.00 C ATOM 833 C GLN A 51 2.665 -1.110 8.383 1.00 10.00 C ATOM 834 O GLN A 51 2.997 -0.270 7.549 1.00 10.00 O ATOM 835 CB GLN A 51 0.167 -1.603 8.544 1.00 10.00 C ATOM 836 CG GLN A 51 -0.346 -0.450 7.675 1.00 10.00 C ATOM 837 CD GLN A 51 -1.740 0.009 8.098 1.00 10.00 C ATOM 838 OE1 GLN A 51 -2.725 -0.713 7.995 1.00 10.00 O ATOM 839 NE2 GLN A 51 -1.889 1.221 8.595 1.00 10.00 N ATOM 0 H GLN A 51 0.994 -3.750 9.240 1.00 10.00 H new ATOM 0 HA GLN A 51 1.562 -2.180 6.975 1.00 10.00 H new ATOM 0 HB2 GLN A 51 -0.552 -2.422 8.524 1.00 10.00 H new ATOM 0 HB3 GLN A 51 0.245 -1.272 9.580 1.00 10.00 H new ATOM 0 HG2 GLN A 51 0.347 0.389 7.740 1.00 10.00 H new ATOM 0 HG3 GLN A 51 -0.369 -0.765 6.632 1.00 10.00 H new ATOM 0 HE21 GLN A 51 -1.081 1.837 8.689 1.00 10.00 H new ATOM 0 HE22 GLN A 51 -2.812 1.543 8.886 1.00 10.00 H new ATOM 848 N GLU A 52 3.309 -1.218 9.549 1.00 10.00 N ATOM 849 CA GLU A 52 4.488 -0.403 9.890 1.00 10.00 C ATOM 850 C GLU A 52 5.691 -0.707 8.978 1.00 10.00 C ATOM 851 O GLU A 52 6.418 0.205 8.579 1.00 10.00 O ATOM 852 CB GLU A 52 4.878 -0.617 11.361 1.00 10.00 C ATOM 853 CG GLU A 52 3.807 -0.097 12.330 1.00 10.00 C ATOM 854 CD GLU A 52 4.269 -0.236 13.794 1.00 10.00 C ATOM 855 OE1 GLU A 52 4.017 -1.297 14.417 1.00 10.00 O ATOM 856 OE2 GLU A 52 4.878 0.718 14.338 1.00 10.00 O ATOM 0 H GLU A 52 3.032 -1.869 10.284 1.00 10.00 H new ATOM 0 HA GLU A 52 4.213 0.640 9.734 1.00 10.00 H new ATOM 0 HB2 GLU A 52 5.042 -1.680 11.540 1.00 10.00 H new ATOM 0 HB3 GLU A 52 5.822 -0.111 11.561 1.00 10.00 H new ATOM 0 HG2 GLU A 52 3.591 0.949 12.111 1.00 10.00 H new ATOM 0 HG3 GLU A 52 2.880 -0.651 12.184 1.00 10.00 H new ATOM 863 N HIS A 53 5.878 -1.970 8.587 1.00 10.00 N ATOM 864 CA HIS A 53 6.916 -2.381 7.639 1.00 10.00 C ATOM 865 C HIS A 53 6.540 -2.073 6.181 1.00 10.00 C ATOM 866 O HIS A 53 7.422 -1.774 5.377 1.00 10.00 O ATOM 867 CB HIS A 53 7.229 -3.869 7.817 1.00 10.00 C ATOM 868 CG HIS A 53 7.688 -4.223 9.210 1.00 10.00 C ATOM 869 ND1 HIS A 53 8.713 -3.623 9.909 1.00 10.00 N ATOM 870 CD2 HIS A 53 7.166 -5.198 10.019 1.00 10.00 C ATOM 871 CE1 HIS A 53 8.808 -4.218 11.110 1.00 10.00 C ATOM 872 NE2 HIS A 53 7.883 -5.190 11.225 1.00 10.00 N ATOM 0 H HIS A 53 5.306 -2.745 8.924 1.00 10.00 H new ATOM 0 HA HIS A 53 7.809 -1.796 7.860 1.00 10.00 H new ATOM 0 HB2 HIS A 53 6.339 -4.451 7.577 1.00 10.00 H new ATOM 0 HB3 HIS A 53 8.001 -4.158 7.104 1.00 10.00 H new ATOM 0 HD1 HIS A 53 9.299 -2.859 9.573 1.00 10.00 H new ATOM 0 HD2 HIS A 53 6.347 -5.857 9.772 1.00 10.00 H new ATOM 0 HE1 HIS A 53 9.524 -3.954 11.874 1.00 10.00 H new ATOM 880 N PHE A 54 5.247 -2.056 5.835 1.00 10.00 N ATOM 881 CA PHE A 54 4.777 -1.468 4.575 1.00 10.00 C ATOM 882 C PHE A 54 5.098 0.020 4.502 1.00 10.00 C ATOM 883 O PHE A 54 5.659 0.442 3.501 1.00 10.00 O ATOM 884 CB PHE A 54 3.282 -1.757 4.366 1.00 10.00 C ATOM 885 CG PHE A 54 2.718 -1.299 3.028 1.00 10.00 C ATOM 886 CD1 PHE A 54 3.327 -1.695 1.820 1.00 10.00 C ATOM 887 CD2 PHE A 54 1.551 -0.509 2.987 1.00 10.00 C ATOM 888 CE1 PHE A 54 2.785 -1.288 0.587 1.00 10.00 C ATOM 889 CE2 PHE A 54 0.993 -0.130 1.751 1.00 10.00 C ATOM 890 CZ PHE A 54 1.615 -0.511 0.550 1.00 10.00 C ATOM 0 H PHE A 54 4.503 -2.446 6.414 1.00 10.00 H new ATOM 0 HA PHE A 54 5.315 -1.940 3.753 1.00 10.00 H new ATOM 0 HB2 PHE A 54 3.118 -2.830 4.464 1.00 10.00 H new ATOM 0 HB3 PHE A 54 2.719 -1.274 5.165 1.00 10.00 H new ATOM 0 HD1 PHE A 54 4.213 -2.313 1.841 1.00 10.00 H new ATOM 0 HD2 PHE A 54 1.083 -0.193 3.908 1.00 10.00 H new ATOM 0 HE1 PHE A 54 3.270 -1.574 -0.335 1.00 10.00 H new ATOM 0 HE2 PHE A 54 0.085 0.455 1.726 1.00 10.00 H new ATOM 0 HZ PHE A 54 1.195 -0.208 -0.398 1.00 10.00 H new ATOM 900 N ILE A 55 4.872 0.790 5.570 1.00 10.00 N ATOM 901 CA ILE A 55 5.296 2.197 5.671 1.00 10.00 C ATOM 902 C ILE A 55 6.822 2.364 5.505 1.00 10.00 C ATOM 903 O ILE A 55 7.254 3.310 4.846 1.00 10.00 O ATOM 904 CB ILE A 55 4.709 2.823 6.949 1.00 10.00 C ATOM 905 CG1 ILE A 55 3.209 3.085 6.679 1.00 10.00 C ATOM 906 CG2 ILE A 55 5.432 4.116 7.376 1.00 10.00 C ATOM 907 CD1 ILE A 55 2.418 3.470 7.927 1.00 10.00 C ATOM 0 H ILE A 55 4.384 0.454 6.400 1.00 10.00 H new ATOM 0 HA ILE A 55 4.887 2.761 4.833 1.00 10.00 H new ATOM 0 HB ILE A 55 4.846 2.134 7.783 1.00 10.00 H new ATOM 0 HG12 ILE A 55 3.116 3.881 5.941 1.00 10.00 H new ATOM 0 HG13 ILE A 55 2.766 2.191 6.241 1.00 10.00 H new ATOM 0 HG21 ILE A 55 4.971 4.508 8.283 1.00 10.00 H new ATOM 0 HG22 ILE A 55 6.483 3.899 7.568 1.00 10.00 H new ATOM 0 HG23 ILE A 55 5.354 4.856 6.580 1.00 10.00 H new ATOM 0 HD11 ILE A 55 1.375 3.638 7.659 1.00 10.00 H new ATOM 0 HD12 ILE A 55 2.479 2.665 8.659 1.00 10.00 H new ATOM 0 HD13 ILE A 55 2.834 4.382 8.355 1.00 10.00 H new ATOM 919 N GLN A 56 7.650 1.440 6.004 1.00 10.00 N ATOM 920 CA GLN A 56 9.098 1.439 5.727 1.00 10.00 C ATOM 921 C GLN A 56 9.420 1.118 4.252 1.00 10.00 C ATOM 922 O GLN A 56 10.171 1.861 3.624 1.00 10.00 O ATOM 923 CB GLN A 56 9.826 0.454 6.660 1.00 10.00 C ATOM 924 CG GLN A 56 9.846 0.929 8.122 1.00 10.00 C ATOM 925 CD GLN A 56 10.494 -0.094 9.056 1.00 10.00 C ATOM 926 OE1 GLN A 56 10.140 -1.267 9.093 1.00 10.00 O ATOM 927 NE2 GLN A 56 11.468 0.297 9.853 1.00 10.00 N ATOM 0 H GLN A 56 7.343 0.676 6.607 1.00 10.00 H new ATOM 0 HA GLN A 56 9.457 2.450 5.920 1.00 10.00 H new ATOM 0 HB2 GLN A 56 9.339 -0.520 6.605 1.00 10.00 H new ATOM 0 HB3 GLN A 56 10.850 0.319 6.312 1.00 10.00 H new ATOM 0 HG2 GLN A 56 10.388 1.872 8.188 1.00 10.00 H new ATOM 0 HG3 GLN A 56 8.826 1.124 8.452 1.00 10.00 H new ATOM 0 HE21 GLN A 56 11.779 1.268 9.839 1.00 10.00 H new ATOM 0 HE22 GLN A 56 11.911 -0.372 10.483 1.00 10.00 H new ATOM 936 N MET A 57 8.821 0.074 3.665 1.00 10.00 N ATOM 937 CA MET A 57 8.974 -0.271 2.236 1.00 10.00 C ATOM 938 C MET A 57 8.508 0.856 1.299 1.00 10.00 C ATOM 939 O MET A 57 9.100 1.079 0.246 1.00 10.00 O ATOM 940 CB MET A 57 8.197 -1.555 1.912 1.00 10.00 C ATOM 941 CG MET A 57 8.912 -2.804 2.435 1.00 10.00 C ATOM 942 SD MET A 57 10.441 -3.221 1.550 1.00 10.00 S ATOM 943 CE MET A 57 10.895 -4.724 2.455 1.00 10.00 C ATOM 0 H MET A 57 8.208 -0.566 4.171 1.00 10.00 H new ATOM 0 HA MET A 57 10.040 -0.423 2.065 1.00 10.00 H new ATOM 0 HB2 MET A 57 7.201 -1.497 2.351 1.00 10.00 H new ATOM 0 HB3 MET A 57 8.066 -1.637 0.833 1.00 10.00 H new ATOM 0 HG2 MET A 57 9.146 -2.659 3.490 1.00 10.00 H new ATOM 0 HG3 MET A 57 8.229 -3.651 2.373 1.00 10.00 H new ATOM 0 HE1 MET A 57 11.821 -5.128 2.047 1.00 10.00 H new ATOM 0 HE2 MET A 57 11.036 -4.485 3.509 1.00 10.00 H new ATOM 0 HE3 MET A 57 10.101 -5.464 2.354 1.00 10.00 H new ATOM 953 N LEU A 58 7.464 1.579 1.700 1.00 10.00 N ATOM 954 CA LEU A 58 6.907 2.778 1.071 1.00 10.00 C ATOM 955 C LEU A 58 7.866 3.979 1.106 1.00 10.00 C ATOM 956 O LEU A 58 7.982 4.711 0.121 1.00 10.00 O ATOM 957 CB LEU A 58 5.617 3.114 1.845 1.00 10.00 C ATOM 958 CG LEU A 58 4.353 2.443 1.302 1.00 10.00 C ATOM 959 CD1 LEU A 58 3.228 2.595 2.326 1.00 10.00 C ATOM 960 CD2 LEU A 58 3.923 3.124 0.007 1.00 10.00 C ATOM 0 H LEU A 58 6.944 1.322 2.539 1.00 10.00 H new ATOM 0 HA LEU A 58 6.722 2.579 0.015 1.00 10.00 H new ATOM 0 HB2 LEU A 58 5.748 2.822 2.887 1.00 10.00 H new ATOM 0 HB3 LEU A 58 5.473 4.194 1.832 1.00 10.00 H new ATOM 0 HG LEU A 58 4.559 1.389 1.114 1.00 10.00 H new ATOM 0 HD11 LEU A 58 2.324 2.119 1.946 1.00 10.00 H new ATOM 0 HD12 LEU A 58 3.522 2.121 3.262 1.00 10.00 H new ATOM 0 HD13 LEU A 58 3.035 3.654 2.500 1.00 10.00 H new ATOM 0 HD21 LEU A 58 3.023 2.643 -0.376 1.00 10.00 H new ATOM 0 HD22 LEU A 58 3.717 4.177 0.200 1.00 10.00 H new ATOM 0 HD23 LEU A 58 4.721 3.040 -0.731 1.00 10.00 H new