USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 311 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 51 SER OG : rot 180:sc= 0.29 USER MOD Set 1.2: A 54 SER OG : rot 105:sc= 0.303 USER MOD Set 2.1: A 25 ASN : amide:sc= 0.603 K(o=1.3,f=-3.2!) USER MOD Set 2.2: A 29 GLN : amide:sc= 0.717 K(o=1.3,f=-4.7) USER MOD Single : A 19 MET CE :methyl 149:sc= -0.59 (180deg=-1.7!) USER MOD Single : A 30 HIS : no HE2:sc= -0.924 K(o=-0.92,f=-3.6) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0548 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.027 USER MOD Single : A 55 CYS SG : rot -158:sc= -2.07! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.924 -24.012 -22.057 1.00 22.32 N ATOM 240 CA GLY A 18 9.869 -23.337 -21.188 1.00 55.12 C ATOM 241 C GLY A 18 10.484 -24.290 -20.184 1.00 21.01 C ATOM 242 O GLY A 18 9.824 -25.227 -19.727 1.00 22.31 O ATOM 0 HA2 GLY A 18 10.657 -22.883 -21.789 1.00 55.12 H new ATOM 0 HA3 GLY A 18 9.365 -22.528 -20.660 1.00 55.12 H new ATOM 246 N MET A 19 11.745 -24.062 -19.841 1.00 71.05 N ATOM 247 CA MET A 19 12.443 -24.912 -18.885 1.00 33.54 C ATOM 248 C MET A 19 12.259 -24.342 -17.481 1.00 63.41 C ATOM 249 O MET A 19 12.522 -23.160 -17.245 1.00 61.02 O ATOM 250 CB MET A 19 13.938 -24.992 -19.239 1.00 64.03 C ATOM 251 CG MET A 19 14.210 -25.240 -20.722 1.00 15.00 C ATOM 252 SD MET A 19 13.677 -26.873 -21.286 1.00 45.42 S ATOM 253 CE MET A 19 14.934 -27.917 -20.555 1.00 24.42 C ATOM 0 H MET A 19 12.306 -23.295 -20.211 1.00 71.05 H new ATOM 0 HA MET A 19 12.028 -25.919 -18.922 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.422 -24.062 -18.941 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.397 -25.791 -18.657 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.701 -24.477 -21.310 1.00 15.00 H new ATOM 0 HG3 MET A 19 15.278 -25.129 -20.912 1.00 15.00 H new ATOM 0 HE1 MET A 19 14.507 -28.892 -20.322 1.00 24.42 H new ATOM 0 HE2 MET A 19 15.758 -28.040 -21.257 1.00 24.42 H new ATOM 0 HE3 MET A 19 15.304 -27.455 -19.640 1.00 24.42 H new ATOM 263 N PHE A 20 11.802 -25.175 -16.552 1.00 61.25 N ATOM 264 CA PHE A 20 11.533 -24.737 -15.179 1.00 32.04 C ATOM 265 C PHE A 20 12.266 -25.645 -14.194 1.00 71.52 C ATOM 266 O PHE A 20 12.462 -26.825 -14.473 1.00 70.12 O ATOM 267 CB PHE A 20 10.019 -24.771 -14.884 1.00 3.13 C ATOM 268 CG PHE A 20 9.139 -24.306 -16.024 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.280 -23.037 -16.570 1.00 54.41 C ATOM 270 CD2 PHE A 20 8.168 -25.148 -16.551 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.472 -22.622 -17.614 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.360 -24.737 -17.592 1.00 71.41 C ATOM 273 CZ PHE A 20 7.512 -23.473 -18.124 1.00 15.24 C ATOM 0 H PHE A 20 11.608 -26.162 -16.722 1.00 61.25 H new ATOM 0 HA PHE A 20 11.889 -23.713 -15.067 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.738 -25.790 -14.619 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.819 -24.148 -14.012 1.00 3.13 H new ATOM 0 HD1 PHE A 20 10.029 -22.366 -16.175 1.00 54.41 H new ATOM 0 HD2 PHE A 20 8.043 -26.139 -16.140 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.592 -21.633 -18.030 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.610 -25.404 -17.990 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.881 -23.150 -18.938 1.00 15.24 H new ATOM 283 N PHE A 21 12.658 -25.103 -13.045 1.00 10.12 N ATOM 284 CA PHE A 21 13.403 -25.873 -12.044 1.00 12.01 C ATOM 285 C PHE A 21 12.503 -26.307 -10.901 1.00 31.14 C ATOM 286 O PHE A 21 11.495 -25.657 -10.604 1.00 62.34 O ATOM 287 CB PHE A 21 14.614 -25.084 -11.508 1.00 11.41 C ATOM 288 CG PHE A 21 14.496 -23.589 -11.624 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.795 -22.963 -12.819 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.101 -22.815 -10.544 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.701 -21.597 -12.944 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.006 -21.442 -10.662 1.00 22.23 C ATOM 293 CZ PHE A 21 14.307 -20.832 -11.864 1.00 73.54 C ATOM 0 H PHE A 21 12.474 -24.135 -12.780 1.00 10.12 H new ATOM 0 HA PHE A 21 13.778 -26.767 -12.542 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.762 -25.342 -10.459 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.506 -25.406 -12.045 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.107 -23.555 -13.667 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.866 -23.289 -9.603 1.00 14.31 H new ATOM 0 HE1 PHE A 21 14.935 -21.123 -13.886 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.697 -20.846 -9.816 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.234 -19.759 -11.959 1.00 73.54 H new ATOM 303 N VAL A 22 12.878 -27.408 -10.255 1.00 32.43 N ATOM 304 CA VAL A 22 12.109 -27.952 -9.152 1.00 52.22 C ATOM 305 C VAL A 22 12.807 -27.617 -7.843 1.00 31.51 C ATOM 306 O VAL A 22 14.012 -27.874 -7.687 1.00 75.34 O ATOM 307 CB VAL A 22 11.930 -29.487 -9.273 1.00 44.01 C ATOM 308 CG1 VAL A 22 11.109 -30.036 -8.104 1.00 24.52 C ATOM 309 CG2 VAL A 22 11.288 -29.849 -10.615 1.00 1.01 C ATOM 0 H VAL A 22 13.717 -27.941 -10.483 1.00 32.43 H new ATOM 0 HA VAL A 22 11.116 -27.503 -9.177 1.00 52.22 H new ATOM 0 HB VAL A 22 12.916 -29.950 -9.232 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.998 -31.115 -8.212 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.619 -29.816 -7.166 1.00 24.52 H new ATOM 0 HG13 VAL A 22 10.124 -29.568 -8.100 1.00 24.52 H new ATOM 0 HG21 VAL A 22 11.170 -30.931 -10.682 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.311 -29.372 -10.691 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.925 -29.502 -11.428 1.00 1.01 H new ATOM 319 N LEU A 23 12.050 -27.034 -6.921 1.00 13.42 N ATOM 320 CA LEU A 23 12.576 -26.585 -5.639 1.00 60.42 C ATOM 321 C LEU A 23 11.967 -27.401 -4.505 1.00 65.53 C ATOM 322 O LEU A 23 11.014 -28.163 -4.718 1.00 63.14 O ATOM 323 CB LEU A 23 12.244 -25.102 -5.431 1.00 73.02 C ATOM 324 CG LEU A 23 12.621 -24.169 -6.593 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.104 -22.756 -6.339 1.00 65.11 C ATOM 326 CD2 LEU A 23 14.124 -24.158 -6.823 1.00 32.23 C ATOM 0 H LEU A 23 11.052 -26.859 -7.042 1.00 13.42 H new ATOM 0 HA LEU A 23 13.657 -26.721 -5.639 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.174 -25.010 -5.247 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.753 -24.757 -4.531 1.00 73.02 H new ATOM 0 HG LEU A 23 12.147 -24.551 -7.497 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.381 -22.112 -7.173 1.00 65.11 H new ATOM 0 HD12 LEU A 23 11.018 -22.778 -6.243 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.542 -22.368 -5.419 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.361 -23.489 -7.651 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.628 -23.811 -5.921 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.463 -25.166 -7.062 1.00 32.23 H new ATOM 338 N ILE A 24 12.507 -27.236 -3.302 1.00 4.03 N ATOM 339 CA ILE A 24 11.964 -27.897 -2.123 1.00 14.44 C ATOM 340 C ILE A 24 12.229 -27.071 -0.866 1.00 20.22 C ATOM 341 O ILE A 24 13.259 -26.398 -0.753 1.00 63.42 O ATOM 342 CB ILE A 24 12.568 -29.316 -1.921 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.747 -30.124 -0.903 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.023 -29.224 -1.462 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.358 -31.467 -0.558 1.00 72.04 C ATOM 0 H ILE A 24 13.321 -26.649 -3.119 1.00 4.03 H new ATOM 0 HA ILE A 24 10.891 -27.992 -2.288 1.00 14.44 H new ATOM 0 HB ILE A 24 12.534 -29.831 -2.881 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.639 -29.539 0.010 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.745 -30.282 -1.301 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.426 -30.228 -1.327 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.609 -28.696 -2.214 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.073 -28.683 -0.517 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.724 -31.980 0.165 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.441 -32.072 -1.461 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.349 -31.317 -0.130 1.00 72.04 H new ATOM 357 N ASN A 25 11.282 -27.101 0.060 1.00 75.55 N ATOM 358 CA ASN A 25 11.505 -26.603 1.409 1.00 14.42 C ATOM 359 C ASN A 25 11.826 -27.788 2.302 1.00 33.01 C ATOM 360 O ASN A 25 11.326 -28.896 2.071 1.00 70.04 O ATOM 361 CB ASN A 25 10.278 -25.875 1.955 1.00 41.24 C ATOM 362 CG ASN A 25 10.514 -25.264 3.328 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.640 -24.924 3.685 1.00 54.42 O ATOM 364 ND2 ASN A 25 9.453 -25.128 4.107 1.00 44.54 N ATOM 0 H ASN A 25 10.344 -27.468 -0.101 1.00 75.55 H new ATOM 0 HA ASN A 25 12.328 -25.889 1.388 1.00 14.42 H new ATOM 0 HB2 ASN A 25 9.988 -25.089 1.258 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.443 -26.573 2.012 1.00 41.24 H new ATOM 0 HD21 ASN A 25 9.553 -24.729 5.040 1.00 44.54 H new ATOM 0 HD22 ASN A 25 8.535 -25.422 3.774 1.00 44.54 H new ATOM 371 N ASP A 26 12.590 -27.530 3.351 1.00 0.51 N ATOM 372 CA ASP A 26 13.173 -28.595 4.182 1.00 41.45 C ATOM 373 C ASP A 26 12.073 -29.406 4.860 1.00 23.42 C ATOM 374 O ASP A 26 12.301 -30.507 5.360 1.00 60.33 O ATOM 375 CB ASP A 26 14.127 -28.004 5.229 1.00 15.32 C ATOM 376 CG ASP A 26 14.976 -29.066 5.919 1.00 11.14 C ATOM 377 OD1 ASP A 26 15.988 -29.502 5.327 1.00 61.30 O ATOM 378 OD2 ASP A 26 14.645 -29.468 7.054 1.00 61.45 O ATOM 0 H ASP A 26 12.828 -26.587 3.657 1.00 0.51 H new ATOM 0 HA ASP A 26 13.744 -29.260 3.535 1.00 41.45 H new ATOM 0 HB2 ASP A 26 14.782 -27.277 4.748 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.548 -27.465 5.978 1.00 15.32 H new ATOM 383 N GLU A 27 10.868 -28.853 4.839 1.00 22.54 N ATOM 384 CA GLU A 27 9.670 -29.541 5.304 1.00 61.02 C ATOM 385 C GLU A 27 9.178 -30.539 4.243 1.00 61.13 C ATOM 386 O GLU A 27 8.001 -30.904 4.225 1.00 71.33 O ATOM 387 CB GLU A 27 8.582 -28.504 5.612 1.00 25.02 C ATOM 388 CG GLU A 27 8.965 -27.520 6.711 1.00 4.32 C ATOM 389 CD GLU A 27 7.886 -26.477 6.970 1.00 34.53 C ATOM 390 OE1 GLU A 27 6.988 -26.730 7.802 1.00 73.21 O ATOM 391 OE2 GLU A 27 7.926 -25.403 6.338 1.00 24.01 O ATOM 0 H GLU A 27 10.692 -27.908 4.497 1.00 22.54 H new ATOM 0 HA GLU A 27 9.902 -30.100 6.210 1.00 61.02 H new ATOM 0 HB2 GLU A 27 8.355 -27.948 4.702 1.00 25.02 H new ATOM 0 HB3 GLU A 27 7.670 -29.024 5.904 1.00 25.02 H new ATOM 0 HG2 GLU A 27 9.162 -28.069 7.632 1.00 4.32 H new ATOM 0 HG3 GLU A 27 9.892 -27.017 6.435 1.00 4.32 H new ATOM 398 N GLU A 28 10.105 -31.002 3.393 1.00 74.33 N ATOM 399 CA GLU A 28 9.797 -31.896 2.284 1.00 5.20 C ATOM 400 C GLU A 28 8.692 -31.334 1.399 1.00 42.14 C ATOM 401 O GLU A 28 7.855 -32.075 0.878 1.00 30.30 O ATOM 402 CB GLU A 28 9.427 -33.275 2.825 1.00 11.13 C ATOM 403 CG GLU A 28 10.552 -33.910 3.621 1.00 44.12 C ATOM 404 CD GLU A 28 11.806 -34.114 2.792 1.00 45.01 C ATOM 405 OE1 GLU A 28 11.770 -34.925 1.838 1.00 33.23 O ATOM 406 OE2 GLU A 28 12.834 -33.478 3.089 1.00 15.51 O ATOM 0 H GLU A 28 11.094 -30.761 3.462 1.00 74.33 H new ATOM 0 HA GLU A 28 10.684 -31.989 1.657 1.00 5.20 H new ATOM 0 HB2 GLU A 28 8.543 -33.188 3.457 1.00 11.13 H new ATOM 0 HB3 GLU A 28 9.161 -33.928 1.994 1.00 11.13 H new ATOM 0 HG2 GLU A 28 10.786 -33.280 4.479 1.00 44.12 H new ATOM 0 HG3 GLU A 28 10.219 -34.871 4.012 1.00 44.12 H new ATOM 413 N GLN A 29 8.716 -30.020 1.201 1.00 64.21 N ATOM 414 CA GLN A 29 7.694 -29.364 0.391 1.00 51.25 C ATOM 415 C GLN A 29 8.211 -29.139 -1.024 1.00 33.51 C ATOM 416 O GLN A 29 9.147 -28.372 -1.234 1.00 74.21 O ATOM 417 CB GLN A 29 7.282 -28.027 1.026 1.00 71.23 C ATOM 418 CG GLN A 29 6.678 -28.174 2.418 1.00 15.21 C ATOM 419 CD GLN A 29 6.325 -26.842 3.051 1.00 15.23 C ATOM 420 OE1 GLN A 29 6.963 -25.824 2.784 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.314 -26.842 3.904 1.00 41.25 N ATOM 0 H GLN A 29 9.423 -29.394 1.585 1.00 64.21 H new ATOM 0 HA GLN A 29 6.817 -30.010 0.346 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.155 -27.378 1.085 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.560 -27.533 0.376 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.781 -28.790 2.356 1.00 15.21 H new ATOM 0 HG3 GLN A 29 7.383 -28.701 3.061 1.00 15.21 H new ATOM 0 HE21 GLN A 29 4.811 -27.708 4.098 1.00 41.25 H new ATOM 0 HE22 GLN A 29 5.038 -25.976 4.368 1.00 41.25 H new ATOM 430 N HIS A 30 7.576 -29.789 -1.995 1.00 71.42 N ATOM 431 CA HIS A 30 8.006 -29.700 -3.391 1.00 42.33 C ATOM 432 C HIS A 30 7.337 -28.521 -4.089 1.00 72.03 C ATOM 433 O HIS A 30 6.189 -28.189 -3.788 1.00 21.01 O ATOM 434 CB HIS A 30 7.706 -31.009 -4.145 1.00 50.11 C ATOM 435 CG HIS A 30 6.256 -31.429 -4.146 1.00 63.33 C ATOM 436 ND1 HIS A 30 5.229 -30.623 -4.586 1.00 62.20 N ATOM 437 CD2 HIS A 30 5.674 -32.602 -3.785 1.00 60.32 C ATOM 438 CE1 HIS A 30 4.088 -31.279 -4.500 1.00 74.33 C ATOM 439 NE2 HIS A 30 4.324 -32.483 -4.019 1.00 40.22 N ATOM 0 H HIS A 30 6.761 -30.384 -1.843 1.00 71.42 H new ATOM 0 HA HIS A 30 9.084 -29.540 -3.399 1.00 42.33 H new ATOM 0 HB2 HIS A 30 8.037 -30.899 -5.178 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.300 -31.809 -3.703 1.00 50.11 H new ATOM 0 HD1 HIS A 30 5.335 -29.667 -4.926 1.00 62.20 H new ATOM 0 HD2 HIS A 30 6.179 -33.470 -3.387 1.00 60.32 H new ATOM 0 HE1 HIS A 30 3.119 -30.893 -4.778 1.00 74.33 H new ATOM 448 N SER A 31 8.051 -27.904 -5.028 1.00 35.33 N ATOM 449 CA SER A 31 7.527 -26.764 -5.768 1.00 44.32 C ATOM 450 C SER A 31 8.197 -26.674 -7.138 1.00 41.34 C ATOM 451 O SER A 31 9.183 -27.369 -7.405 1.00 42.53 O ATOM 452 CB SER A 31 7.747 -25.469 -4.973 1.00 53.22 C ATOM 453 OG SER A 31 7.079 -24.369 -5.576 1.00 51.33 O ATOM 0 H SER A 31 8.997 -28.178 -5.293 1.00 35.33 H new ATOM 0 HA SER A 31 6.456 -26.900 -5.915 1.00 44.32 H new ATOM 0 HB2 SER A 31 7.386 -25.601 -3.953 1.00 53.22 H new ATOM 0 HB3 SER A 31 8.814 -25.257 -4.908 1.00 53.22 H new ATOM 0 HG SER A 31 7.237 -23.560 -5.046 1.00 51.33 H new ATOM 459 N LEU A 32 7.659 -25.811 -7.990 1.00 3.13 N ATOM 460 CA LEU A 32 8.139 -25.653 -9.359 1.00 2.12 C ATOM 461 C LEU A 32 8.232 -24.164 -9.686 1.00 23.13 C ATOM 462 O LEU A 32 7.281 -23.413 -9.442 1.00 0.03 O ATOM 463 CB LEU A 32 7.183 -26.375 -10.333 1.00 20.23 C ATOM 464 CG LEU A 32 7.846 -27.381 -11.295 1.00 74.50 C ATOM 465 CD1 LEU A 32 6.797 -28.069 -12.167 1.00 31.30 C ATOM 466 CD2 LEU A 32 8.901 -26.701 -12.158 1.00 54.31 C ATOM 0 H LEU A 32 6.877 -25.200 -7.753 1.00 3.13 H new ATOM 0 HA LEU A 32 9.129 -26.098 -9.463 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.428 -26.902 -9.749 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.661 -25.623 -10.925 1.00 20.23 H new ATOM 0 HG LEU A 32 8.343 -28.142 -10.693 1.00 74.50 H new ATOM 0 HD11 LEU A 32 7.287 -28.774 -12.838 1.00 31.30 H new ATOM 0 HD12 LEU A 32 6.090 -28.603 -11.532 1.00 31.30 H new ATOM 0 HD13 LEU A 32 6.264 -27.321 -12.754 1.00 31.30 H new ATOM 0 HD21 LEU A 32 9.352 -27.434 -12.827 1.00 54.31 H new ATOM 0 HD22 LEU A 32 8.435 -25.911 -12.747 1.00 54.31 H new ATOM 0 HD23 LEU A 32 9.672 -26.271 -11.519 1.00 54.31 H new ATOM 478 N TRP A 33 9.367 -23.743 -10.237 1.00 3.12 N ATOM 479 CA TRP A 33 9.639 -22.323 -10.452 1.00 32.24 C ATOM 480 C TRP A 33 10.204 -22.093 -11.861 1.00 54.31 C ATOM 481 O TRP A 33 11.066 -22.846 -12.321 1.00 25.10 O ATOM 482 CB TRP A 33 10.630 -21.836 -9.383 1.00 63.34 C ATOM 483 CG TRP A 33 10.455 -20.399 -8.995 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.293 -19.360 -9.271 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.360 -19.848 -8.252 1.00 60.41 C ATOM 486 NE1 TRP A 33 10.793 -18.199 -8.737 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.605 -18.473 -8.107 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.199 -20.389 -7.691 1.00 13.51 C ATOM 489 CZ2 TRP A 33 8.730 -17.628 -7.429 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.332 -19.551 -7.020 1.00 3.41 C ATOM 491 CH2 TRP A 33 7.601 -18.183 -6.893 1.00 1.12 C ATOM 0 H TRP A 33 10.115 -24.365 -10.544 1.00 3.12 H new ATOM 0 HA TRP A 33 8.711 -21.757 -10.368 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.522 -22.457 -8.494 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.646 -21.980 -9.752 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.215 -19.439 -9.828 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.233 -17.281 -8.798 1.00 2.11 H new ATOM 0 HE3 TRP A 33 7.985 -21.444 -7.781 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 8.936 -16.572 -7.330 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.431 -19.957 -6.585 1.00 3.41 H new ATOM 0 HH2 TRP A 33 6.903 -17.553 -6.361 1.00 1.12 H new ATOM 502 N PRO A 34 9.718 -21.055 -12.573 1.00 25.13 N ATOM 503 CA PRO A 34 10.164 -20.746 -13.935 1.00 42.25 C ATOM 504 C PRO A 34 11.456 -19.924 -13.967 1.00 14.23 C ATOM 505 O PRO A 34 11.767 -19.190 -13.025 1.00 50.31 O ATOM 506 CB PRO A 34 8.992 -19.933 -14.490 1.00 31.40 C ATOM 507 CG PRO A 34 8.471 -19.191 -13.302 1.00 22.21 C ATOM 508 CD PRO A 34 8.686 -20.101 -12.110 1.00 51.42 C ATOM 0 HA PRO A 34 10.401 -21.644 -14.506 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.316 -19.251 -15.276 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.228 -20.579 -14.924 1.00 31.40 H new ATOM 0 HG2 PRO A 34 8.998 -18.246 -13.171 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.415 -18.952 -13.424 1.00 22.21 H new ATOM 0 HD2 PRO A 34 9.021 -19.542 -11.236 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.766 -20.613 -11.827 1.00 51.42 H new ATOM 516 N THR A 35 12.188 -20.044 -15.073 1.00 20.31 N ATOM 517 CA THR A 35 13.436 -19.310 -15.282 1.00 14.53 C ATOM 518 C THR A 35 13.211 -17.796 -15.266 1.00 24.53 C ATOM 519 O THR A 35 14.135 -17.018 -15.023 1.00 70.21 O ATOM 520 CB THR A 35 14.078 -19.724 -16.629 1.00 2.34 C ATOM 521 OG1 THR A 35 13.057 -19.821 -17.637 1.00 13.41 O ATOM 522 CG2 THR A 35 14.809 -21.059 -16.514 1.00 20.12 C ATOM 0 H THR A 35 11.933 -20.653 -15.850 1.00 20.31 H new ATOM 0 HA THR A 35 14.107 -19.562 -14.461 1.00 14.53 H new ATOM 0 HB THR A 35 14.807 -18.962 -16.905 1.00 2.34 H new ATOM 0 HG1 THR A 35 13.463 -20.081 -18.490 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.247 -21.318 -17.478 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.598 -20.978 -15.767 1.00 20.12 H new ATOM 0 HG23 THR A 35 14.104 -21.835 -16.215 1.00 20.12 H new ATOM 530 N PHE A 36 11.969 -17.391 -15.509 1.00 54.32 N ATOM 531 CA PHE A 36 11.605 -15.980 -15.595 1.00 23.33 C ATOM 532 C PHE A 36 11.534 -15.323 -14.211 1.00 20.31 C ATOM 533 O PHE A 36 11.160 -14.153 -14.100 1.00 11.01 O ATOM 534 CB PHE A 36 10.254 -15.847 -16.308 1.00 71.31 C ATOM 535 CG PHE A 36 10.184 -16.621 -17.599 1.00 0.31 C ATOM 536 CD1 PHE A 36 11.038 -16.317 -18.648 1.00 72.31 C ATOM 537 CD2 PHE A 36 9.267 -17.652 -17.764 1.00 21.12 C ATOM 538 CE1 PHE A 36 10.981 -17.023 -19.833 1.00 4.13 C ATOM 539 CE2 PHE A 36 9.206 -18.361 -18.946 1.00 35.02 C ATOM 540 CZ PHE A 36 10.064 -18.046 -19.982 1.00 61.34 C ATOM 0 H PHE A 36 11.187 -18.030 -15.652 1.00 54.32 H new ATOM 0 HA PHE A 36 12.380 -15.464 -16.162 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.464 -16.193 -15.642 1.00 71.31 H new ATOM 0 HB3 PHE A 36 10.061 -14.794 -16.513 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.756 -15.518 -18.537 1.00 72.31 H new ATOM 0 HD2 PHE A 36 8.594 -17.901 -16.957 1.00 21.12 H new ATOM 0 HE1 PHE A 36 11.652 -16.776 -20.642 1.00 4.13 H new ATOM 0 HE2 PHE A 36 8.489 -19.160 -19.061 1.00 35.02 H new ATOM 0 HZ PHE A 36 10.018 -18.599 -20.908 1.00 61.34 H new ATOM 550 N ALA A 37 11.891 -16.069 -13.165 1.00 31.31 N ATOM 551 CA ALA A 37 11.844 -15.553 -11.796 1.00 2.32 C ATOM 552 C ALA A 37 13.046 -16.034 -10.984 1.00 65.11 C ATOM 553 O ALA A 37 13.795 -16.910 -11.426 1.00 71.31 O ATOM 554 CB ALA A 37 10.541 -15.973 -11.122 1.00 32.12 C ATOM 0 H ALA A 37 12.216 -17.033 -13.239 1.00 31.31 H new ATOM 0 HA ALA A 37 11.885 -14.465 -11.840 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.516 -15.584 -10.104 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.696 -15.575 -11.684 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.479 -17.061 -11.096 1.00 32.12 H new ATOM 560 N ASP A 38 13.231 -15.452 -9.800 1.00 62.40 N ATOM 561 CA ASP A 38 14.329 -15.835 -8.911 1.00 71.51 C ATOM 562 C ASP A 38 13.836 -16.841 -7.877 1.00 32.04 C ATOM 563 O ASP A 38 12.677 -16.788 -7.459 1.00 55.21 O ATOM 564 CB ASP A 38 14.907 -14.609 -8.189 1.00 73.44 C ATOM 565 CG ASP A 38 15.469 -13.564 -9.139 1.00 11.53 C ATOM 566 OD1 ASP A 38 16.669 -13.647 -9.491 1.00 71.03 O ATOM 567 OD2 ASP A 38 14.715 -12.645 -9.531 1.00 12.15 O ATOM 0 H ASP A 38 12.633 -14.711 -9.433 1.00 62.40 H new ATOM 0 HA ASP A 38 15.113 -16.285 -9.520 1.00 71.51 H new ATOM 0 HB2 ASP A 38 14.127 -14.154 -7.579 1.00 73.44 H new ATOM 0 HB3 ASP A 38 15.695 -14.934 -7.509 1.00 73.44 H new ATOM 572 N VAL A 39 14.721 -17.750 -7.473 1.00 54.22 N ATOM 573 CA VAL A 39 14.397 -18.771 -6.479 1.00 43.22 C ATOM 574 C VAL A 39 14.047 -18.123 -5.133 1.00 15.13 C ATOM 575 O VAL A 39 14.853 -17.377 -4.575 1.00 15.20 O ATOM 576 CB VAL A 39 15.587 -19.750 -6.286 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.263 -20.817 -5.243 1.00 4.21 C ATOM 578 CG2 VAL A 39 15.975 -20.392 -7.617 1.00 12.12 C ATOM 0 H VAL A 39 15.678 -17.800 -7.823 1.00 54.22 H new ATOM 0 HA VAL A 39 13.534 -19.328 -6.844 1.00 43.22 H new ATOM 0 HB VAL A 39 16.438 -19.176 -5.919 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.116 -21.487 -5.131 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.049 -20.338 -4.287 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.393 -21.389 -5.565 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.810 -21.075 -7.462 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.124 -20.944 -8.016 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.267 -19.616 -8.324 1.00 12.12 H new ATOM 588 N PRO A 40 12.838 -18.389 -4.598 1.00 15.15 N ATOM 589 CA PRO A 40 12.387 -17.791 -3.335 1.00 14.42 C ATOM 590 C PRO A 40 13.232 -18.235 -2.135 1.00 75.04 C ATOM 591 O PRO A 40 13.534 -19.427 -1.971 1.00 54.23 O ATOM 592 CB PRO A 40 10.932 -18.272 -3.196 1.00 2.52 C ATOM 593 CG PRO A 40 10.840 -19.485 -4.060 1.00 3.34 C ATOM 594 CD PRO A 40 11.817 -19.276 -5.185 1.00 13.40 C ATOM 0 HA PRO A 40 12.481 -16.705 -3.349 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.692 -18.507 -2.159 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.230 -17.503 -3.519 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.084 -20.385 -3.495 1.00 3.34 H new ATOM 0 HG3 PRO A 40 9.828 -19.614 -4.443 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.250 -20.219 -5.520 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.339 -18.819 -6.051 1.00 13.40 H new ATOM 602 N ALA A 41 13.609 -17.263 -1.301 1.00 33.41 N ATOM 603 CA ALA A 41 14.426 -17.518 -0.120 1.00 52.11 C ATOM 604 C ALA A 41 13.806 -18.611 0.748 1.00 43.14 C ATOM 605 O ALA A 41 12.620 -18.553 1.082 1.00 23.12 O ATOM 606 CB ALA A 41 14.603 -16.238 0.688 1.00 52.40 C ATOM 0 H ALA A 41 13.356 -16.283 -1.427 1.00 33.41 H new ATOM 0 HA ALA A 41 15.405 -17.863 -0.453 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.215 -16.444 1.566 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.094 -15.484 0.072 1.00 52.40 H new ATOM 0 HB3 ALA A 41 13.627 -15.869 1.004 1.00 52.40 H new ATOM 612 N GLY A 42 14.615 -19.606 1.093 1.00 10.21 N ATOM 613 CA GLY A 42 14.150 -20.718 1.898 1.00 25.41 C ATOM 614 C GLY A 42 13.953 -21.971 1.068 1.00 61.12 C ATOM 615 O GLY A 42 14.108 -23.088 1.569 1.00 34.40 O ATOM 0 H GLY A 42 15.598 -19.661 0.825 1.00 10.21 H new ATOM 0 HA2 GLY A 42 14.869 -20.918 2.692 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.210 -20.450 2.380 1.00 25.41 H new ATOM 619 N TRP A 43 13.646 -21.788 -0.215 1.00 42.44 N ATOM 620 CA TRP A 43 13.432 -22.914 -1.119 1.00 35.33 C ATOM 621 C TRP A 43 14.726 -23.229 -1.861 1.00 5.14 C ATOM 622 O TRP A 43 15.326 -22.344 -2.471 1.00 44.43 O ATOM 623 CB TRP A 43 12.304 -22.592 -2.108 1.00 0.31 C ATOM 624 CG TRP A 43 10.993 -22.299 -1.433 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.612 -21.119 -0.856 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.892 -23.199 -1.262 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.343 -21.230 -0.344 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.879 -22.496 -0.579 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.659 -24.531 -1.621 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.658 -23.079 -0.249 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.446 -25.108 -1.290 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.458 -24.381 -0.613 1.00 1.41 C ATOM 0 H TRP A 43 13.540 -20.872 -0.650 1.00 42.44 H new ATOM 0 HA TRP A 43 13.138 -23.790 -0.540 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.594 -21.733 -2.713 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.175 -23.433 -2.789 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.221 -20.229 -0.810 1.00 10.04 H new ATOM 0 HE1 TRP A 43 8.830 -20.489 0.134 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.412 -25.098 -2.147 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.896 -22.522 0.276 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.257 -26.137 -1.558 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.520 -24.859 -0.374 1.00 1.41 H new ATOM 643 N ARG A 44 15.165 -24.480 -1.785 1.00 11.32 N ATOM 644 CA ARG A 44 16.417 -24.898 -2.411 1.00 5.43 C ATOM 645 C ARG A 44 16.144 -25.671 -3.695 1.00 3.31 C ATOM 646 O ARG A 44 15.151 -26.394 -3.797 1.00 13.14 O ATOM 647 CB ARG A 44 17.246 -25.738 -1.426 1.00 25.21 C ATOM 648 CG ARG A 44 16.625 -27.085 -1.060 1.00 12.21 C ATOM 649 CD ARG A 44 17.243 -27.661 0.208 1.00 42.25 C ATOM 650 NE ARG A 44 17.033 -26.774 1.355 1.00 33.10 N ATOM 651 CZ ARG A 44 16.846 -27.189 2.610 1.00 75.23 C ATOM 652 NH1 ARG A 44 16.872 -28.484 2.901 1.00 51.22 N ATOM 653 NH2 ARG A 44 16.642 -26.301 3.573 1.00 70.20 N ATOM 0 H ARG A 44 14.672 -25.226 -1.295 1.00 11.32 H new ATOM 0 HA ARG A 44 16.992 -24.010 -2.673 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.232 -25.912 -1.858 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.395 -25.161 -0.513 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.551 -26.965 -0.920 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.763 -27.786 -1.883 1.00 12.21 H new ATOM 0 HD2 ARG A 44 16.806 -28.638 0.416 1.00 42.25 H new ATOM 0 HD3 ARG A 44 18.311 -27.816 0.056 1.00 42.25 H new ATOM 0 HE ARG A 44 17.029 -25.769 1.183 1.00 33.10 H new ATOM 0 HH11 ARG A 44 17.036 -29.169 2.163 1.00 51.22 H new ATOM 0 HH12 ARG A 44 16.728 -28.794 3.862 1.00 51.22 H new ATOM 0 HH21 ARG A 44 16.628 -25.305 3.354 1.00 70.20 H new ATOM 0 HH22 ARG A 44 16.499 -26.614 4.533 1.00 70.20 H new ATOM 667 N VAL A 45 17.024 -25.497 -4.673 1.00 33.52 N ATOM 668 CA VAL A 45 16.866 -26.126 -5.980 1.00 3.11 C ATOM 669 C VAL A 45 17.243 -27.609 -5.915 1.00 0.20 C ATOM 670 O VAL A 45 18.359 -27.958 -5.525 1.00 14.01 O ATOM 671 CB VAL A 45 17.747 -25.433 -7.051 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.449 -26.008 -8.435 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.554 -23.915 -7.032 1.00 40.23 C ATOM 0 H VAL A 45 17.861 -24.921 -4.585 1.00 33.52 H new ATOM 0 HA VAL A 45 15.818 -26.024 -6.261 1.00 3.11 H new ATOM 0 HB VAL A 45 18.792 -25.631 -6.813 1.00 42.52 H new ATOM 0 HG11 VAL A 45 18.075 -25.512 -9.177 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.660 -27.077 -8.438 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.399 -25.845 -8.678 1.00 31.31 H new ATOM 0 HG21 VAL A 45 18.185 -23.458 -7.794 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.510 -23.678 -7.236 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.829 -23.525 -6.052 1.00 40.23 H new ATOM 683 N VAL A 46 16.306 -28.476 -6.280 1.00 33.24 N ATOM 684 CA VAL A 46 16.561 -29.914 -6.322 1.00 13.35 C ATOM 685 C VAL A 46 16.821 -30.356 -7.755 1.00 21.32 C ATOM 686 O VAL A 46 17.582 -31.293 -8.006 1.00 22.43 O ATOM 687 CB VAL A 46 15.369 -30.721 -5.749 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.881 -30.082 -4.466 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.226 -30.833 -6.752 1.00 11.10 C ATOM 0 H VAL A 46 15.360 -28.209 -6.552 1.00 33.24 H new ATOM 0 HA VAL A 46 17.438 -30.110 -5.706 1.00 13.35 H new ATOM 0 HB VAL A 46 15.721 -31.731 -5.540 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.043 -30.655 -4.070 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.690 -30.069 -3.735 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.558 -29.061 -4.668 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.410 -31.406 -6.311 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.870 -29.836 -7.011 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.579 -31.337 -7.651 1.00 11.10 H new ATOM 699 N PHE A 47 16.176 -29.669 -8.694 1.00 63.21 N ATOM 700 CA PHE A 47 16.322 -29.976 -10.110 1.00 72.55 C ATOM 701 C PHE A 47 16.479 -28.674 -10.880 1.00 11.21 C ATOM 702 O PHE A 47 15.713 -27.736 -10.662 1.00 10.30 O ATOM 703 CB PHE A 47 15.092 -30.756 -10.609 1.00 21.25 C ATOM 704 CG PHE A 47 15.358 -31.669 -11.786 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.905 -31.182 -12.965 1.00 33.42 C ATOM 706 CD2 PHE A 47 15.063 -33.022 -11.703 1.00 35.11 C ATOM 707 CE1 PHE A 47 16.149 -32.025 -14.033 1.00 40.53 C ATOM 708 CE2 PHE A 47 15.305 -33.868 -12.768 1.00 61.52 C ATOM 709 CZ PHE A 47 15.848 -33.370 -13.933 1.00 51.14 C ATOM 0 H PHE A 47 15.545 -28.893 -8.496 1.00 63.21 H new ATOM 0 HA PHE A 47 17.204 -30.597 -10.267 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.698 -31.352 -9.786 1.00 21.25 H new ATOM 0 HB3 PHE A 47 14.315 -30.044 -10.887 1.00 21.25 H new ATOM 0 HD1 PHE A 47 16.143 -30.132 -13.049 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.638 -33.420 -10.793 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.575 -31.633 -14.945 1.00 40.53 H new ATOM 0 HE2 PHE A 47 15.069 -34.919 -12.688 1.00 61.52 H new ATOM 0 HZ PHE A 47 16.038 -34.030 -14.766 1.00 51.14 H new ATOM 719 N GLY A 48 17.478 -28.612 -11.760 1.00 65.51 N ATOM 720 CA GLY A 48 17.704 -27.417 -12.559 1.00 3.32 C ATOM 721 C GLY A 48 16.582 -27.168 -13.555 1.00 73.14 C ATOM 722 O GLY A 48 15.620 -27.937 -13.614 1.00 32.53 O ATOM 0 H GLY A 48 18.137 -29.371 -11.934 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.799 -26.554 -11.900 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.648 -27.514 -13.095 1.00 3.32 H new ATOM 726 N GLU A 49 16.692 -26.090 -14.334 1.00 43.12 N ATOM 727 CA GLU A 49 15.672 -25.770 -15.331 1.00 43.14 C ATOM 728 C GLU A 49 15.553 -26.913 -16.346 1.00 60.45 C ATOM 729 O GLU A 49 16.454 -27.137 -17.156 1.00 2.22 O ATOM 730 CB GLU A 49 15.960 -24.423 -16.040 1.00 51.44 C ATOM 731 CG GLU A 49 17.344 -23.827 -15.781 1.00 44.04 C ATOM 732 CD GLU A 49 18.475 -24.645 -16.380 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.760 -24.487 -17.586 1.00 54.24 O ATOM 734 OE2 GLU A 49 19.093 -25.441 -15.645 1.00 63.23 O ATOM 0 H GLU A 49 17.469 -25.431 -14.294 1.00 43.12 H new ATOM 0 HA GLU A 49 14.719 -25.658 -14.814 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.839 -24.564 -17.114 1.00 51.44 H new ATOM 0 HB3 GLU A 49 15.207 -23.699 -15.727 1.00 51.44 H new ATOM 0 HG2 GLU A 49 17.379 -22.818 -16.191 1.00 44.04 H new ATOM 0 HG3 GLU A 49 17.498 -23.740 -14.706 1.00 44.04 H new ATOM 741 N ALA A 50 14.430 -27.620 -16.295 1.00 15.04 N ATOM 742 CA ALA A 50 14.219 -28.822 -17.095 1.00 15.21 C ATOM 743 C ALA A 50 12.844 -28.809 -17.753 1.00 3.12 C ATOM 744 O ALA A 50 11.994 -27.973 -17.422 1.00 24.11 O ATOM 745 CB ALA A 50 14.384 -30.067 -16.228 1.00 15.15 C ATOM 0 H ALA A 50 13.640 -27.377 -15.698 1.00 15.04 H new ATOM 0 HA ALA A 50 14.969 -28.841 -17.886 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.224 -30.958 -16.836 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.391 -30.089 -15.810 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.655 -30.045 -15.418 1.00 15.15 H new ATOM 751 N SER A 51 12.658 -29.718 -18.710 1.00 24.24 N ATOM 752 CA SER A 51 11.397 -29.864 -19.430 1.00 52.43 C ATOM 753 C SER A 51 10.222 -30.048 -18.464 1.00 62.51 C ATOM 754 O SER A 51 10.376 -30.607 -17.373 1.00 55.12 O ATOM 755 CB SER A 51 11.488 -31.058 -20.391 1.00 22.31 C ATOM 756 OG SER A 51 11.865 -32.241 -19.703 1.00 22.35 O ATOM 0 H SER A 51 13.380 -30.374 -19.007 1.00 24.24 H new ATOM 0 HA SER A 51 11.218 -28.952 -19.999 1.00 52.43 H new ATOM 0 HB2 SER A 51 10.526 -31.209 -20.880 1.00 22.31 H new ATOM 0 HB3 SER A 51 12.214 -30.843 -21.175 1.00 22.31 H new ATOM 0 HG SER A 51 11.914 -32.987 -20.337 1.00 22.35 H new ATOM 762 N ARG A 52 9.049 -29.592 -18.892 1.00 22.34 N ATOM 763 CA ARG A 52 7.845 -29.605 -18.069 1.00 33.32 C ATOM 764 C ARG A 52 7.572 -30.996 -17.498 1.00 54.14 C ATOM 765 O ARG A 52 7.412 -31.152 -16.291 1.00 52.31 O ATOM 766 CB ARG A 52 6.648 -29.142 -18.911 1.00 3.52 C ATOM 767 CG ARG A 52 5.332 -29.033 -18.143 1.00 42.23 C ATOM 768 CD ARG A 52 5.361 -27.896 -17.128 1.00 23.53 C ATOM 769 NE ARG A 52 4.072 -27.729 -16.453 1.00 22.00 N ATOM 770 CZ ARG A 52 3.453 -26.558 -16.296 1.00 21.21 C ATOM 771 NH1 ARG A 52 3.966 -25.457 -16.828 1.00 61.40 N ATOM 772 NH2 ARG A 52 2.304 -26.498 -15.636 1.00 1.50 N ATOM 0 H ARG A 52 8.906 -29.201 -19.823 1.00 22.34 H new ATOM 0 HA ARG A 52 7.996 -28.925 -17.231 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.881 -28.170 -19.346 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.513 -29.837 -19.739 1.00 3.52 H new ATOM 0 HG2 ARG A 52 4.514 -28.873 -18.845 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.132 -29.973 -17.630 1.00 42.23 H new ATOM 0 HD2 ARG A 52 6.136 -28.092 -16.387 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.629 -26.967 -17.632 1.00 23.53 H new ATOM 0 HE ARG A 52 3.618 -28.562 -16.079 1.00 22.00 H new ATOM 0 HH11 ARG A 52 4.836 -25.504 -17.359 1.00 61.40 H new ATOM 0 HH12 ARG A 52 3.491 -24.563 -16.707 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.894 -27.348 -15.248 1.00 1.50 H new ATOM 0 HH22 ARG A 52 1.831 -25.602 -15.516 1.00 1.50 H new ATOM 786 N ALA A 53 7.540 -31.997 -18.372 1.00 30.50 N ATOM 787 CA ALA A 53 7.165 -33.358 -17.981 1.00 22.15 C ATOM 788 C ALA A 53 8.091 -33.912 -16.897 1.00 62.54 C ATOM 789 O ALA A 53 7.622 -34.414 -15.867 1.00 54.12 O ATOM 790 CB ALA A 53 7.153 -34.277 -19.202 1.00 32.44 C ATOM 0 H ALA A 53 7.770 -31.894 -19.360 1.00 30.50 H new ATOM 0 HA ALA A 53 6.160 -33.317 -17.561 1.00 22.15 H new ATOM 0 HB1 ALA A 53 6.873 -35.285 -18.896 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.432 -33.905 -19.930 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.146 -34.297 -19.652 1.00 32.44 H new ATOM 796 N SER A 54 9.399 -33.805 -17.120 1.00 73.43 N ATOM 797 CA SER A 54 10.384 -34.293 -16.160 1.00 14.52 C ATOM 798 C SER A 54 10.187 -33.618 -14.805 1.00 44.42 C ATOM 799 O SER A 54 10.131 -34.284 -13.761 1.00 24.13 O ATOM 800 CB SER A 54 11.804 -34.043 -16.683 1.00 35.32 C ATOM 801 OG SER A 54 12.013 -34.704 -17.920 1.00 32.13 O ATOM 0 H SER A 54 9.801 -33.384 -17.958 1.00 73.43 H new ATOM 0 HA SER A 54 10.245 -35.367 -16.033 1.00 14.52 H new ATOM 0 HB2 SER A 54 11.967 -32.972 -16.807 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.532 -34.394 -15.951 1.00 35.32 H new ATOM 0 HG SER A 54 11.997 -34.048 -18.648 1.00 32.13 H new ATOM 807 N CYS A 55 10.050 -32.296 -14.840 1.00 64.42 N ATOM 808 CA CYS A 55 9.859 -31.504 -13.636 1.00 0.12 C ATOM 809 C CYS A 55 8.579 -31.910 -12.907 1.00 61.34 C ATOM 810 O CYS A 55 8.602 -32.150 -11.703 1.00 2.11 O ATOM 811 CB CYS A 55 9.832 -30.018 -13.998 1.00 24.25 C ATOM 812 SG CYS A 55 11.351 -29.453 -14.793 1.00 34.22 S ATOM 0 H CYS A 55 10.069 -31.749 -15.700 1.00 64.42 H new ATOM 0 HA CYS A 55 10.693 -31.689 -12.959 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.989 -29.828 -14.662 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.663 -29.433 -13.094 1.00 24.25 H new ATOM 0 HG CYS A 55 11.465 -28.166 -14.646 1.00 34.22 H new ATOM 818 N VAL A 56 7.473 -32.015 -13.649 1.00 30.54 N ATOM 819 CA VAL A 56 6.178 -32.370 -13.068 1.00 40.14 C ATOM 820 C VAL A 56 6.259 -33.708 -12.339 1.00 14.44 C ATOM 821 O VAL A 56 5.832 -33.825 -11.187 1.00 25.45 O ATOM 822 CB VAL A 56 5.059 -32.429 -14.145 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.758 -32.972 -13.558 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.829 -31.049 -14.755 1.00 22.04 C ATOM 0 H VAL A 56 7.450 -31.858 -14.657 1.00 30.54 H new ATOM 0 HA VAL A 56 5.924 -31.586 -12.354 1.00 40.14 H new ATOM 0 HB VAL A 56 5.387 -33.109 -14.931 1.00 40.34 H new ATOM 0 HG11 VAL A 56 2.993 -33.002 -14.334 1.00 63.11 H new ATOM 0 HG12 VAL A 56 3.924 -33.978 -13.173 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.426 -32.324 -12.747 1.00 63.11 H new ATOM 0 HG21 VAL A 56 4.042 -31.110 -15.507 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.530 -30.351 -13.973 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.750 -30.699 -15.221 1.00 22.04 H new ATOM 834 N GLU A 57 6.829 -34.708 -13.008 1.00 20.53 N ATOM 835 CA GLU A 57 6.967 -36.036 -12.426 1.00 63.13 C ATOM 836 C GLU A 57 7.816 -35.979 -11.158 1.00 50.11 C ATOM 837 O GLU A 57 7.447 -36.533 -10.120 1.00 23.30 O ATOM 838 CB GLU A 57 7.608 -37.000 -13.431 1.00 41.24 C ATOM 839 CG GLU A 57 7.786 -38.413 -12.884 1.00 22.23 C ATOM 840 CD GLU A 57 8.613 -39.304 -13.792 1.00 72.21 C ATOM 841 OE1 GLU A 57 9.861 -39.248 -13.709 1.00 2.33 O ATOM 842 OE2 GLU A 57 8.025 -40.078 -14.576 1.00 62.23 O ATOM 0 H GLU A 57 7.202 -34.621 -13.953 1.00 20.53 H new ATOM 0 HA GLU A 57 5.971 -36.399 -12.171 1.00 63.13 H new ATOM 0 HB2 GLU A 57 6.991 -37.041 -14.329 1.00 41.24 H new ATOM 0 HB3 GLU A 57 8.580 -36.609 -13.730 1.00 41.24 H new ATOM 0 HG2 GLU A 57 8.263 -38.360 -11.905 1.00 22.23 H new ATOM 0 HG3 GLU A 57 6.805 -38.865 -12.737 1.00 22.23 H new ATOM 849 N TYR A 58 8.950 -35.293 -11.251 1.00 31.40 N ATOM 850 CA TYR A 58 9.893 -35.215 -10.138 1.00 21.01 C ATOM 851 C TYR A 58 9.251 -34.515 -8.937 1.00 34.14 C ATOM 852 O TYR A 58 9.408 -34.950 -7.792 1.00 14.54 O ATOM 853 CB TYR A 58 11.174 -34.487 -10.569 1.00 21.12 C ATOM 854 CG TYR A 58 12.309 -34.616 -9.568 1.00 75.13 C ATOM 855 CD1 TYR A 58 12.383 -33.778 -8.461 1.00 60.21 C ATOM 856 CD2 TYR A 58 13.295 -35.586 -9.725 1.00 72.45 C ATOM 857 CE1 TYR A 58 13.404 -33.900 -7.544 1.00 50.22 C ATOM 858 CE2 TYR A 58 14.323 -35.710 -8.810 1.00 61.43 C ATOM 859 CZ TYR A 58 14.372 -34.865 -7.720 1.00 32.20 C ATOM 860 OH TYR A 58 15.390 -34.984 -6.803 1.00 3.54 O ATOM 0 H TYR A 58 9.240 -34.782 -12.085 1.00 31.40 H new ATOM 0 HA TYR A 58 10.159 -36.229 -9.840 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.501 -34.882 -11.531 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.950 -33.431 -10.718 1.00 21.12 H new ATOM 0 HD1 TYR A 58 11.628 -33.019 -8.318 1.00 60.21 H new ATOM 0 HD2 TYR A 58 13.256 -36.252 -10.575 1.00 72.45 H new ATOM 0 HE1 TYR A 58 13.446 -33.241 -6.689 1.00 50.22 H new ATOM 0 HE2 TYR A 58 15.084 -36.464 -8.947 1.00 61.43 H new ATOM 0 HH TYR A 58 15.989 -35.712 -7.071 1.00 3.54 H new ATOM 870 N VAL A 59 8.528 -33.429 -9.211 1.00 73.44 N ATOM 871 CA VAL A 59 7.796 -32.703 -8.178 1.00 43.10 C ATOM 872 C VAL A 59 6.847 -33.636 -7.436 1.00 65.21 C ATOM 873 O VAL A 59 6.854 -33.688 -6.202 1.00 73.20 O ATOM 874 CB VAL A 59 6.989 -31.516 -8.775 1.00 52.21 C ATOM 875 CG1 VAL A 59 6.061 -30.895 -7.732 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.933 -30.459 -9.341 1.00 61.22 C ATOM 0 H VAL A 59 8.435 -33.032 -10.146 1.00 73.44 H new ATOM 0 HA VAL A 59 8.533 -32.304 -7.481 1.00 43.10 H new ATOM 0 HB VAL A 59 6.372 -31.906 -9.584 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.511 -30.068 -8.181 1.00 2.35 H new ATOM 0 HG12 VAL A 59 5.358 -31.648 -7.376 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.651 -30.525 -6.894 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.351 -29.635 -9.755 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.578 -30.084 -8.546 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.545 -30.901 -10.127 1.00 61.22 H new