USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=7 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= 0.955 USER MOD Set 1.2: A 54 SER OG : rot 101:sc= 1.11 USER MOD Single : A 19 MET CE :methyl 168:sc= -1.05 (180deg=-1.36) USER MOD Single : A 25 ASN : amide:sc= -1.13 K(o=-1.1,f=-5.9!) USER MOD Single : A 29 GLN : amide:sc= -0.265 X(o=-0.27,f=-0.043) USER MOD Single : A 30 HIS : no HD1:sc= -0.182 K(o=-0.18,f=-0.7) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.00344 USER MOD Single : A 55 CYS SG : rot 64:sc= 0.227 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.370 -24.698 -21.627 1.00 22.32 N ATOM 240 CA GLY A 18 9.320 -23.975 -20.806 1.00 55.12 C ATOM 241 C GLY A 18 10.140 -24.881 -19.914 1.00 21.01 C ATOM 242 O GLY A 18 9.732 -26.004 -19.601 1.00 22.31 O ATOM 0 HA2 GLY A 18 9.990 -23.406 -21.451 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.784 -23.255 -20.188 1.00 55.12 H new ATOM 246 N MET A 19 11.305 -24.391 -19.504 1.00 71.05 N ATOM 247 CA MET A 19 12.171 -25.120 -18.588 1.00 33.54 C ATOM 248 C MET A 19 12.054 -24.490 -17.202 1.00 63.41 C ATOM 249 O MET A 19 12.235 -23.281 -17.047 1.00 61.02 O ATOM 250 CB MET A 19 13.629 -25.063 -19.076 1.00 64.03 C ATOM 251 CG MET A 19 13.814 -25.421 -20.552 1.00 15.00 C ATOM 252 SD MET A 19 13.677 -27.189 -20.891 1.00 45.42 S ATOM 253 CE MET A 19 15.179 -27.797 -20.124 1.00 24.42 C ATOM 0 H MET A 19 11.672 -23.485 -19.795 1.00 71.05 H new ATOM 0 HA MET A 19 11.867 -26.166 -18.546 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.017 -24.059 -18.906 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.229 -25.743 -18.471 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.069 -24.888 -21.142 1.00 15.00 H new ATOM 0 HG3 MET A 19 14.792 -25.071 -20.882 1.00 15.00 H new ATOM 0 HE1 MET A 19 15.140 -28.884 -20.059 1.00 24.42 H new ATOM 0 HE2 MET A 19 16.040 -27.500 -20.723 1.00 24.42 H new ATOM 0 HE3 MET A 19 15.272 -27.377 -19.123 1.00 24.42 H new ATOM 263 N PHE A 20 11.757 -25.304 -16.196 1.00 61.25 N ATOM 264 CA PHE A 20 11.571 -24.815 -14.833 1.00 32.04 C ATOM 265 C PHE A 20 12.343 -25.707 -13.869 1.00 71.52 C ATOM 266 O PHE A 20 12.577 -26.878 -14.159 1.00 70.12 O ATOM 267 CB PHE A 20 10.082 -24.812 -14.437 1.00 3.13 C ATOM 268 CG PHE A 20 9.119 -24.495 -15.561 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.169 -23.283 -16.237 1.00 54.41 C ATOM 270 CD2 PHE A 20 8.160 -25.425 -15.938 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.280 -23.010 -17.263 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.275 -25.154 -16.959 1.00 71.41 C ATOM 273 CZ PHE A 20 7.337 -23.945 -17.622 1.00 15.24 C ATOM 0 H PHE A 20 11.639 -26.312 -16.299 1.00 61.25 H new ATOM 0 HA PHE A 20 11.941 -23.791 -14.784 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.829 -25.790 -14.028 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.936 -24.085 -13.638 1.00 3.13 H new ATOM 0 HD1 PHE A 20 9.908 -22.546 -15.960 1.00 54.41 H new ATOM 0 HD2 PHE A 20 8.107 -26.374 -15.424 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.327 -22.064 -17.781 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.533 -25.887 -17.240 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.645 -23.733 -18.423 1.00 15.24 H new ATOM 283 N PHE A 21 12.729 -25.164 -12.728 1.00 10.12 N ATOM 284 CA PHE A 21 13.441 -25.936 -11.712 1.00 12.01 C ATOM 285 C PHE A 21 12.512 -26.263 -10.550 1.00 31.14 C ATOM 286 O PHE A 21 11.662 -25.451 -10.177 1.00 62.34 O ATOM 287 CB PHE A 21 14.698 -25.190 -11.217 1.00 11.41 C ATOM 288 CG PHE A 21 14.646 -23.692 -11.388 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.952 -23.116 -12.613 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.294 -22.864 -10.333 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.910 -21.748 -12.781 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.251 -21.492 -10.497 1.00 22.23 C ATOM 293 CZ PHE A 21 14.557 -20.933 -11.722 1.00 73.54 C ATOM 0 H PHE A 21 12.563 -24.189 -12.477 1.00 10.12 H new ATOM 0 HA PHE A 21 13.772 -26.870 -12.167 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.847 -25.417 -10.161 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.567 -25.574 -11.752 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.226 -23.747 -13.445 1.00 12.25 H new ATOM 0 HD2 PHE A 21 14.051 -23.295 -9.373 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.153 -21.314 -13.740 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.978 -20.857 -9.667 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.521 -19.862 -11.852 1.00 73.54 H new ATOM 303 N VAL A 22 12.668 -27.462 -9.992 1.00 32.43 N ATOM 304 CA VAL A 22 11.837 -27.903 -8.884 1.00 52.22 C ATOM 305 C VAL A 22 12.548 -27.598 -7.578 1.00 31.51 C ATOM 306 O VAL A 22 13.705 -27.998 -7.383 1.00 75.34 O ATOM 307 CB VAL A 22 11.492 -29.417 -8.960 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.616 -29.836 -7.777 1.00 24.52 C ATOM 309 CG2 VAL A 22 10.810 -29.745 -10.287 1.00 1.01 C ATOM 0 H VAL A 22 13.365 -28.143 -10.293 1.00 32.43 H new ATOM 0 HA VAL A 22 10.893 -27.361 -8.941 1.00 52.22 H new ATOM 0 HB VAL A 22 12.422 -29.983 -8.905 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.388 -30.899 -7.852 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.147 -29.644 -6.845 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.688 -29.264 -7.791 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.576 -30.809 -10.323 1.00 1.01 H new ATOM 0 HG22 VAL A 22 9.890 -29.168 -10.376 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.477 -29.493 -11.111 1.00 1.01 H new ATOM 319 N LEU A 23 11.867 -26.856 -6.712 1.00 13.42 N ATOM 320 CA LEU A 23 12.415 -26.441 -5.426 1.00 60.42 C ATOM 321 C LEU A 23 11.758 -27.229 -4.294 1.00 65.53 C ATOM 322 O LEU A 23 10.728 -27.885 -4.493 1.00 63.14 O ATOM 323 CB LEU A 23 12.154 -24.945 -5.194 1.00 73.02 C ATOM 324 CG LEU A 23 12.566 -24.003 -6.334 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.191 -22.560 -6.003 1.00 65.11 C ATOM 326 CD2 LEU A 23 14.052 -24.114 -6.625 1.00 32.23 C ATOM 0 H LEU A 23 10.917 -26.525 -6.882 1.00 13.42 H new ATOM 0 HA LEU A 23 13.488 -26.632 -5.437 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.090 -24.808 -5.003 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.681 -24.641 -4.290 1.00 73.02 H new ATOM 0 HG LEU A 23 12.023 -24.304 -7.230 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.492 -21.909 -6.824 1.00 65.11 H new ATOM 0 HD12 LEU A 23 11.113 -22.488 -5.859 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.700 -22.252 -5.090 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.315 -23.436 -7.437 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.618 -23.849 -5.732 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.290 -25.137 -6.915 1.00 32.23 H new ATOM 338 N ILE A 24 12.344 -27.144 -3.107 1.00 4.03 N ATOM 339 CA ILE A 24 11.740 -27.703 -1.907 1.00 14.44 C ATOM 340 C ILE A 24 12.094 -26.847 -0.697 1.00 20.22 C ATOM 341 O ILE A 24 13.233 -26.398 -0.553 1.00 63.42 O ATOM 342 CB ILE A 24 12.189 -29.169 -1.649 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.314 -29.828 -0.568 1.00 51.34 C ATOM 344 CG2 ILE A 24 13.662 -29.230 -1.244 1.00 63.03 C ATOM 345 CD1 ILE A 24 11.750 -31.236 -0.214 1.00 72.04 C ATOM 0 H ILE A 24 13.244 -26.690 -2.950 1.00 4.03 H new ATOM 0 HA ILE A 24 10.661 -27.706 -2.063 1.00 14.44 H new ATOM 0 HB ILE A 24 12.066 -29.721 -2.581 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.336 -29.212 0.331 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.280 -29.852 -0.913 1.00 51.34 H new ATOM 0 HG21 ILE A 24 13.949 -30.267 -1.070 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.276 -28.813 -2.042 1.00 63.03 H new ATOM 0 HG23 ILE A 24 13.813 -28.654 -0.331 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.090 -31.639 0.554 1.00 72.04 H new ATOM 0 HD12 ILE A 24 11.701 -31.866 -1.102 1.00 72.04 H new ATOM 0 HD13 ILE A 24 12.773 -31.217 0.161 1.00 72.04 H new ATOM 357 N ASN A 25 11.108 -26.587 0.148 1.00 75.55 N ATOM 358 CA ASN A 25 11.354 -25.936 1.427 1.00 14.42 C ATOM 359 C ASN A 25 11.568 -27.010 2.481 1.00 33.01 C ATOM 360 O ASN A 25 10.976 -28.094 2.386 1.00 70.04 O ATOM 361 CB ASN A 25 10.182 -25.042 1.839 1.00 41.24 C ATOM 362 CG ASN A 25 10.529 -24.130 3.007 1.00 20.01 C ATOM 363 OD1 ASN A 25 10.429 -24.526 4.169 1.00 54.42 O ATOM 364 ND2 ASN A 25 10.927 -22.904 2.712 1.00 44.54 N ATOM 0 H ASN A 25 10.130 -26.817 -0.028 1.00 75.55 H new ATOM 0 HA ASN A 25 12.236 -25.303 1.333 1.00 14.42 H new ATOM 0 HB2 ASN A 25 9.875 -24.435 0.987 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.330 -25.666 2.110 1.00 41.24 H new ATOM 0 HD21 ASN A 25 11.163 -22.251 3.459 1.00 44.54 H new ATOM 0 HD22 ASN A 25 10.998 -22.611 1.737 1.00 44.54 H new ATOM 371 N ASP A 26 12.357 -26.679 3.501 1.00 0.51 N ATOM 372 CA ASP A 26 12.818 -27.644 4.510 1.00 41.45 C ATOM 373 C ASP A 26 11.658 -28.275 5.280 1.00 23.42 C ATOM 374 O ASP A 26 11.852 -29.203 6.068 1.00 60.33 O ATOM 375 CB ASP A 26 13.802 -26.979 5.482 1.00 15.32 C ATOM 376 CG ASP A 26 15.149 -26.683 4.835 1.00 11.14 C ATOM 377 OD1 ASP A 26 15.265 -25.666 4.121 1.00 61.30 O ATOM 378 OD2 ASP A 26 16.103 -27.467 5.037 1.00 61.45 O ATOM 0 H ASP A 26 12.699 -25.731 3.656 1.00 0.51 H new ATOM 0 HA ASP A 26 13.329 -28.445 3.976 1.00 41.45 H new ATOM 0 HB2 ASP A 26 13.369 -26.050 5.854 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.951 -27.629 6.344 1.00 15.32 H new ATOM 383 N GLU A 27 10.456 -27.764 5.053 1.00 22.54 N ATOM 384 CA GLU A 27 9.230 -28.396 5.538 1.00 61.02 C ATOM 385 C GLU A 27 8.805 -29.509 4.569 1.00 61.13 C ATOM 386 O GLU A 27 7.675 -29.985 4.607 1.00 71.33 O ATOM 387 CB GLU A 27 8.127 -27.333 5.688 1.00 25.02 C ATOM 388 CG GLU A 27 7.887 -26.508 4.429 1.00 4.32 C ATOM 389 CD GLU A 27 6.921 -25.353 4.649 1.00 34.53 C ATOM 390 OE1 GLU A 27 7.364 -24.280 5.114 1.00 24.01 O ATOM 391 OE2 GLU A 27 5.716 -25.507 4.361 1.00 73.21 O ATOM 0 H GLU A 27 10.300 -26.903 4.530 1.00 22.54 H new ATOM 0 HA GLU A 27 9.405 -28.846 6.515 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.197 -27.826 5.970 1.00 25.02 H new ATOM 0 HB3 GLU A 27 8.392 -26.662 6.505 1.00 25.02 H new ATOM 0 HG2 GLU A 27 8.839 -26.115 4.072 1.00 4.32 H new ATOM 0 HG3 GLU A 27 7.496 -27.157 3.645 1.00 4.32 H new ATOM 398 N GLU A 28 9.746 -29.924 3.717 1.00 74.33 N ATOM 399 CA GLU A 28 9.505 -30.937 2.694 1.00 5.20 C ATOM 400 C GLU A 28 8.375 -30.494 1.768 1.00 42.14 C ATOM 401 O GLU A 28 7.539 -31.290 1.342 1.00 30.30 O ATOM 402 CB GLU A 28 9.222 -32.312 3.326 1.00 11.13 C ATOM 403 CG GLU A 28 10.383 -32.834 4.170 1.00 44.12 C ATOM 404 CD GLU A 28 10.245 -34.304 4.550 1.00 45.01 C ATOM 405 OE1 GLU A 28 9.304 -34.650 5.295 1.00 15.51 O ATOM 406 OE2 GLU A 28 11.095 -35.114 4.122 1.00 33.23 O ATOM 0 H GLU A 28 10.700 -29.563 3.720 1.00 74.33 H new ATOM 0 HA GLU A 28 10.408 -31.045 2.093 1.00 5.20 H new ATOM 0 HB2 GLU A 28 8.330 -32.242 3.949 1.00 11.13 H new ATOM 0 HB3 GLU A 28 9.003 -33.030 2.536 1.00 11.13 H new ATOM 0 HG2 GLU A 28 11.313 -32.695 3.620 1.00 44.12 H new ATOM 0 HG3 GLU A 28 10.458 -32.237 5.079 1.00 44.12 H new ATOM 413 N GLN A 29 8.382 -29.203 1.437 1.00 64.21 N ATOM 414 CA GLN A 29 7.355 -28.634 0.563 1.00 51.25 C ATOM 415 C GLN A 29 7.915 -28.431 -0.841 1.00 33.51 C ATOM 416 O GLN A 29 8.844 -27.653 -1.040 1.00 74.21 O ATOM 417 CB GLN A 29 6.822 -27.303 1.131 1.00 71.23 C ATOM 418 CG GLN A 29 5.312 -27.287 1.380 1.00 15.21 C ATOM 419 CD GLN A 29 4.487 -27.512 0.118 1.00 15.23 C ATOM 420 OE1 GLN A 29 4.165 -26.567 -0.602 1.00 50.34 O ATOM 421 NE2 GLN A 29 4.121 -28.759 -0.147 1.00 41.25 N ATOM 0 H GLN A 29 9.082 -28.535 1.758 1.00 64.21 H new ATOM 0 HA GLN A 29 6.521 -29.334 0.511 1.00 51.25 H new ATOM 0 HB2 GLN A 29 7.336 -27.089 2.068 1.00 71.23 H new ATOM 0 HB3 GLN A 29 7.073 -26.499 0.439 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.064 -28.058 2.110 1.00 15.21 H new ATOM 0 HG3 GLN A 29 5.034 -26.330 1.821 1.00 15.21 H new ATOM 0 HE21 GLN A 29 4.407 -29.517 0.473 1.00 41.25 H new ATOM 0 HE22 GLN A 29 3.554 -28.960 -0.971 1.00 41.25 H new ATOM 430 N HIS A 30 7.344 -29.138 -1.804 1.00 71.42 N ATOM 431 CA HIS A 30 7.805 -29.082 -3.189 1.00 42.33 C ATOM 432 C HIS A 30 7.126 -27.940 -3.939 1.00 72.03 C ATOM 433 O HIS A 30 5.948 -27.655 -3.717 1.00 21.01 O ATOM 434 CB HIS A 30 7.518 -30.412 -3.899 1.00 50.11 C ATOM 435 CG HIS A 30 6.068 -30.794 -3.886 1.00 63.33 C ATOM 436 ND1 HIS A 30 5.150 -30.295 -4.783 1.00 62.20 N ATOM 437 CD2 HIS A 30 5.377 -31.619 -3.065 1.00 60.32 C ATOM 438 CE1 HIS A 30 3.961 -30.792 -4.512 1.00 74.33 C ATOM 439 NE2 HIS A 30 4.070 -31.599 -3.475 1.00 40.22 N ATOM 0 H HIS A 30 6.553 -29.764 -1.653 1.00 71.42 H new ATOM 0 HA HIS A 30 8.880 -28.904 -3.182 1.00 42.33 H new ATOM 0 HB2 HIS A 30 7.859 -30.345 -4.932 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.098 -31.202 -3.423 1.00 50.11 H new ATOM 0 HD2 HIS A 30 5.781 -32.187 -2.240 1.00 60.32 H new ATOM 0 HE1 HIS A 30 3.049 -30.575 -5.049 1.00 74.33 H new ATOM 0 HE2 HIS A 30 3.306 -32.123 -3.048 1.00 40.22 H new ATOM 448 N SER A 31 7.867 -27.308 -4.840 1.00 35.33 N ATOM 449 CA SER A 31 7.341 -26.217 -5.651 1.00 44.32 C ATOM 450 C SER A 31 8.043 -26.211 -7.008 1.00 41.34 C ATOM 451 O SER A 31 9.070 -26.870 -7.184 1.00 42.53 O ATOM 452 CB SER A 31 7.538 -24.875 -4.925 1.00 53.22 C ATOM 453 OG SER A 31 6.878 -23.810 -5.594 1.00 51.33 O ATOM 0 H SER A 31 8.843 -27.535 -5.029 1.00 35.33 H new ATOM 0 HA SER A 31 6.272 -26.361 -5.809 1.00 44.32 H new ATOM 0 HB2 SER A 31 7.159 -24.954 -3.906 1.00 53.22 H new ATOM 0 HB3 SER A 31 8.603 -24.654 -4.853 1.00 53.22 H new ATOM 0 HG SER A 31 7.024 -22.975 -5.103 1.00 51.33 H new ATOM 459 N LEU A 32 7.486 -25.479 -7.962 1.00 3.13 N ATOM 460 CA LEU A 32 8.045 -25.411 -9.307 1.00 2.12 C ATOM 461 C LEU A 32 8.250 -23.953 -9.694 1.00 23.13 C ATOM 462 O LEU A 32 7.292 -23.180 -9.752 1.00 0.03 O ATOM 463 CB LEU A 32 7.113 -26.115 -10.305 1.00 20.23 C ATOM 464 CG LEU A 32 7.640 -26.215 -11.745 1.00 74.50 C ATOM 465 CD1 LEU A 32 8.955 -26.985 -11.786 1.00 31.30 C ATOM 466 CD2 LEU A 32 6.601 -26.872 -12.655 1.00 54.31 C ATOM 0 H LEU A 32 6.643 -24.921 -7.830 1.00 3.13 H new ATOM 0 HA LEU A 32 9.008 -25.921 -9.328 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.912 -27.122 -9.939 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.160 -25.586 -10.321 1.00 20.23 H new ATOM 0 HG LEU A 32 7.825 -25.205 -12.111 1.00 74.50 H new ATOM 0 HD11 LEU A 32 9.310 -27.044 -12.815 1.00 31.30 H new ATOM 0 HD12 LEU A 32 9.697 -26.471 -11.175 1.00 31.30 H new ATOM 0 HD13 LEU A 32 8.800 -27.992 -11.398 1.00 31.30 H new ATOM 0 HD21 LEU A 32 6.993 -26.933 -13.670 1.00 54.31 H new ATOM 0 HD22 LEU A 32 6.380 -27.875 -12.290 1.00 54.31 H new ATOM 0 HD23 LEU A 32 5.688 -26.276 -12.654 1.00 54.31 H new ATOM 478 N TRP A 33 9.496 -23.581 -9.945 1.00 3.12 N ATOM 479 CA TRP A 33 9.856 -22.188 -10.170 1.00 32.24 C ATOM 480 C TRP A 33 10.396 -22.006 -11.592 1.00 54.31 C ATOM 481 O TRP A 33 11.323 -22.711 -12.005 1.00 25.10 O ATOM 482 CB TRP A 33 10.909 -21.765 -9.134 1.00 63.34 C ATOM 483 CG TRP A 33 10.903 -20.298 -8.809 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.785 -19.350 -9.239 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.962 -19.617 -7.970 1.00 60.41 C ATOM 486 NE1 TRP A 33 11.453 -18.127 -8.713 1.00 2.11 N ATOM 487 CE2 TRP A 33 10.336 -18.264 -7.936 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.838 -20.024 -7.245 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.629 -17.310 -7.206 1.00 54.44 C ATOM 490 CZ3 TRP A 33 8.136 -19.079 -6.521 1.00 3.41 C ATOM 491 CH2 TRP A 33 8.534 -17.735 -6.507 1.00 1.12 C ATOM 0 H TRP A 33 10.281 -24.230 -9.998 1.00 3.12 H new ATOM 0 HA TRP A 33 8.972 -21.559 -10.059 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.745 -22.329 -8.216 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.897 -22.039 -9.505 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.621 -19.535 -9.897 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.958 -17.256 -8.875 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.524 -21.057 -7.251 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.935 -16.274 -7.193 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 7.266 -19.381 -5.957 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.964 -17.021 -5.932 1.00 1.12 H new ATOM 502 N PRO A 34 9.811 -21.073 -12.369 1.00 25.13 N ATOM 503 CA PRO A 34 10.237 -20.810 -13.745 1.00 42.25 C ATOM 504 C PRO A 34 11.500 -19.950 -13.809 1.00 14.23 C ATOM 505 O PRO A 34 11.792 -19.182 -12.888 1.00 50.31 O ATOM 506 CB PRO A 34 9.040 -20.058 -14.332 1.00 31.40 C ATOM 507 CG PRO A 34 8.467 -19.318 -13.172 1.00 22.21 C ATOM 508 CD PRO A 34 8.685 -20.201 -11.967 1.00 51.42 C ATOM 0 HA PRO A 34 10.495 -21.723 -14.282 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.348 -19.377 -15.126 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.312 -20.744 -14.765 1.00 31.40 H new ATOM 0 HG2 PRO A 34 8.958 -18.354 -13.043 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.406 -19.118 -13.322 1.00 22.21 H new ATOM 0 HD2 PRO A 34 8.929 -19.615 -11.081 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.794 -20.782 -11.730 1.00 51.42 H new ATOM 516 N THR A 35 12.227 -20.063 -14.915 1.00 20.31 N ATOM 517 CA THR A 35 13.459 -19.307 -15.131 1.00 14.53 C ATOM 518 C THR A 35 13.198 -17.795 -15.146 1.00 24.53 C ATOM 519 O THR A 35 14.126 -16.989 -15.036 1.00 70.21 O ATOM 520 CB THR A 35 14.112 -19.730 -16.464 1.00 2.34 C ATOM 521 OG1 THR A 35 13.126 -19.703 -17.508 1.00 13.41 O ATOM 522 CG2 THR A 35 14.714 -21.130 -16.366 1.00 20.12 C ATOM 0 H THR A 35 11.980 -20.681 -15.688 1.00 20.31 H new ATOM 0 HA THR A 35 14.132 -19.528 -14.303 1.00 14.53 H new ATOM 0 HB THR A 35 14.916 -19.029 -16.690 1.00 2.34 H new ATOM 0 HG1 THR A 35 13.540 -19.970 -18.355 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.166 -21.399 -17.321 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.476 -21.145 -15.587 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.930 -21.847 -16.121 1.00 20.12 H new ATOM 530 N PHE A 36 11.926 -17.424 -15.281 1.00 54.32 N ATOM 531 CA PHE A 36 11.516 -16.021 -15.344 1.00 23.33 C ATOM 532 C PHE A 36 11.681 -15.318 -13.990 1.00 20.31 C ATOM 533 O PHE A 36 11.597 -14.088 -13.910 1.00 11.01 O ATOM 534 CB PHE A 36 10.054 -15.925 -15.804 1.00 71.31 C ATOM 535 CG PHE A 36 9.764 -16.692 -17.074 1.00 0.31 C ATOM 536 CD1 PHE A 36 10.406 -16.371 -18.261 1.00 72.31 C ATOM 537 CD2 PHE A 36 8.843 -17.734 -17.079 1.00 21.12 C ATOM 538 CE1 PHE A 36 10.139 -17.069 -19.423 1.00 4.13 C ATOM 539 CE2 PHE A 36 8.574 -18.435 -18.240 1.00 35.02 C ATOM 540 CZ PHE A 36 9.222 -18.103 -19.412 1.00 61.34 C ATOM 0 H PHE A 36 11.152 -18.085 -15.350 1.00 54.32 H new ATOM 0 HA PHE A 36 12.164 -15.518 -16.062 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.407 -16.298 -15.010 1.00 71.31 H new ATOM 0 HB3 PHE A 36 9.799 -14.876 -15.957 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.124 -15.565 -18.277 1.00 72.31 H new ATOM 0 HD2 PHE A 36 8.332 -17.999 -16.165 1.00 21.12 H new ATOM 0 HE1 PHE A 36 10.647 -16.807 -20.340 1.00 4.13 H new ATOM 0 HE2 PHE A 36 7.857 -19.242 -18.229 1.00 35.02 H new ATOM 0 HZ PHE A 36 9.013 -18.650 -20.319 1.00 61.34 H new ATOM 550 N ALA A 37 11.918 -16.091 -12.931 1.00 31.31 N ATOM 551 CA ALA A 37 12.048 -15.535 -11.585 1.00 2.32 C ATOM 552 C ALA A 37 13.258 -16.127 -10.859 1.00 65.11 C ATOM 553 O ALA A 37 13.878 -17.079 -11.341 1.00 71.31 O ATOM 554 CB ALA A 37 10.769 -15.784 -10.793 1.00 32.12 C ATOM 0 H ALA A 37 12.024 -17.104 -12.979 1.00 31.31 H new ATOM 0 HA ALA A 37 12.206 -14.460 -11.670 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.874 -15.367 -9.792 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.929 -15.307 -11.299 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.588 -16.857 -10.722 1.00 32.12 H new ATOM 560 N ASP A 38 13.586 -15.563 -9.697 1.00 62.40 N ATOM 561 CA ASP A 38 14.743 -16.010 -8.916 1.00 71.51 C ATOM 562 C ASP A 38 14.295 -16.869 -7.736 1.00 32.04 C ATOM 563 O ASP A 38 13.178 -16.719 -7.241 1.00 55.21 O ATOM 564 CB ASP A 38 15.559 -14.809 -8.418 1.00 73.44 C ATOM 565 CG ASP A 38 16.815 -15.229 -7.666 1.00 11.53 C ATOM 566 OD1 ASP A 38 17.798 -15.638 -8.320 1.00 71.03 O ATOM 567 OD2 ASP A 38 16.830 -15.157 -6.423 1.00 12.15 O ATOM 0 H ASP A 38 13.067 -14.794 -9.274 1.00 62.40 H new ATOM 0 HA ASP A 38 15.377 -16.614 -9.565 1.00 71.51 H new ATOM 0 HB2 ASP A 38 15.839 -14.187 -9.268 1.00 73.44 H new ATOM 0 HB3 ASP A 38 14.937 -14.196 -7.766 1.00 73.44 H new ATOM 572 N VAL A 39 15.173 -17.769 -7.301 1.00 54.22 N ATOM 573 CA VAL A 39 14.860 -18.727 -6.239 1.00 43.22 C ATOM 574 C VAL A 39 14.721 -18.031 -4.876 1.00 15.13 C ATOM 575 O VAL A 39 15.658 -17.379 -4.411 1.00 15.20 O ATOM 576 CB VAL A 39 15.950 -19.827 -6.152 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.611 -20.852 -5.073 1.00 4.21 C ATOM 578 CG2 VAL A 39 16.130 -20.508 -7.509 1.00 12.12 C ATOM 0 H VAL A 39 16.119 -17.856 -7.672 1.00 54.22 H new ATOM 0 HA VAL A 39 13.905 -19.187 -6.491 1.00 43.22 H new ATOM 0 HB VAL A 39 16.891 -19.352 -5.876 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.392 -21.611 -5.034 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.541 -20.353 -4.106 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.657 -21.325 -5.307 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.898 -21.277 -7.431 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.189 -20.965 -7.814 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.431 -19.768 -8.250 1.00 12.12 H new ATOM 588 N PRO A 40 13.545 -18.145 -4.225 1.00 15.15 N ATOM 589 CA PRO A 40 13.297 -17.521 -2.918 1.00 14.42 C ATOM 590 C PRO A 40 14.018 -18.241 -1.771 1.00 75.04 C ATOM 591 O PRO A 40 13.982 -19.476 -1.669 1.00 54.23 O ATOM 592 CB PRO A 40 11.776 -17.625 -2.760 1.00 2.52 C ATOM 593 CG PRO A 40 11.390 -18.816 -3.569 1.00 3.34 C ATOM 594 CD PRO A 40 12.360 -18.876 -4.721 1.00 13.40 C ATOM 0 HA PRO A 40 13.673 -16.499 -2.877 1.00 14.42 H new ATOM 0 HB2 PRO A 40 11.494 -17.749 -1.714 1.00 2.52 H new ATOM 0 HB3 PRO A 40 11.278 -16.724 -3.120 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.440 -19.726 -2.971 1.00 3.34 H new ATOM 0 HG3 PRO A 40 10.365 -18.727 -3.928 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.606 -19.905 -4.983 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.948 -18.409 -5.615 1.00 13.40 H new ATOM 602 N ALA A 41 14.662 -17.453 -0.909 1.00 33.41 N ATOM 603 CA ALA A 41 15.384 -17.984 0.244 1.00 52.11 C ATOM 604 C ALA A 41 14.480 -18.889 1.078 1.00 43.14 C ATOM 605 O ALA A 41 13.360 -18.514 1.433 1.00 23.12 O ATOM 606 CB ALA A 41 15.940 -16.844 1.094 1.00 52.40 C ATOM 0 H ALA A 41 14.697 -16.437 -0.990 1.00 33.41 H new ATOM 0 HA ALA A 41 16.220 -18.583 -0.118 1.00 52.11 H new ATOM 0 HB1 ALA A 41 16.475 -17.256 1.950 1.00 52.40 H new ATOM 0 HB2 ALA A 41 16.623 -16.242 0.494 1.00 52.40 H new ATOM 0 HB3 ALA A 41 15.119 -16.219 1.446 1.00 52.40 H new ATOM 612 N GLY A 42 14.970 -20.083 1.379 1.00 10.21 N ATOM 613 CA GLY A 42 14.182 -21.067 2.095 1.00 25.41 C ATOM 614 C GLY A 42 13.792 -22.223 1.199 1.00 61.12 C ATOM 615 O GLY A 42 13.515 -23.325 1.677 1.00 34.40 O ATOM 0 H GLY A 42 15.912 -20.391 1.137 1.00 10.21 H new ATOM 0 HA2 GLY A 42 14.751 -21.441 2.946 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.284 -20.595 2.494 1.00 25.41 H new ATOM 619 N TRP A 43 13.765 -21.967 -0.108 1.00 42.44 N ATOM 620 CA TRP A 43 13.465 -23.001 -1.090 1.00 35.33 C ATOM 621 C TRP A 43 14.741 -23.372 -1.843 1.00 5.14 C ATOM 622 O TRP A 43 15.360 -22.524 -2.486 1.00 44.43 O ATOM 623 CB TRP A 43 12.386 -22.517 -2.069 1.00 0.31 C ATOM 624 CG TRP A 43 11.095 -22.136 -1.401 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.824 -20.966 -0.753 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.899 -22.926 -1.316 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.541 -20.981 -0.266 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.950 -22.170 -0.601 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.538 -24.197 -1.773 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.667 -22.641 -0.335 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.263 -24.662 -1.509 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.342 -23.886 -0.797 1.00 1.41 C ATOM 0 H TRP A 43 13.948 -21.048 -0.510 1.00 42.44 H new ATOM 0 HA TRP A 43 13.083 -23.883 -0.575 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.767 -21.658 -2.621 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.190 -23.303 -2.798 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.519 -20.147 -0.640 1.00 10.04 H new ATOM 0 HE1 TRP A 43 9.099 -20.228 0.261 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.242 -24.804 -2.322 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.955 -22.045 0.216 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 7.973 -25.642 -1.859 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.354 -24.279 -0.608 1.00 1.41 H new ATOM 643 N ARG A 44 15.144 -24.632 -1.737 1.00 11.32 N ATOM 644 CA ARG A 44 16.365 -25.112 -2.378 1.00 5.43 C ATOM 645 C ARG A 44 16.026 -25.848 -3.667 1.00 3.31 C ATOM 646 O ARG A 44 15.020 -26.556 -3.740 1.00 13.14 O ATOM 647 CB ARG A 44 17.141 -26.030 -1.420 1.00 25.21 C ATOM 648 CG ARG A 44 16.420 -27.335 -1.076 1.00 12.21 C ATOM 649 CD ARG A 44 17.092 -28.072 0.078 1.00 42.25 C ATOM 650 NE ARG A 44 16.987 -27.331 1.338 1.00 33.10 N ATOM 651 CZ ARG A 44 18.002 -26.702 1.930 1.00 75.23 C ATOM 652 NH1 ARG A 44 19.202 -26.683 1.366 1.00 51.22 N ATOM 653 NH2 ARG A 44 17.807 -26.077 3.080 1.00 70.20 N ATOM 0 H ARG A 44 14.640 -25.345 -1.210 1.00 11.32 H new ATOM 0 HA ARG A 44 16.995 -24.257 -2.623 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.106 -26.269 -1.866 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.342 -25.486 -0.497 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.384 -27.119 -0.814 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.399 -27.980 -1.955 1.00 12.21 H new ATOM 0 HD2 ARG A 44 16.635 -29.054 0.196 1.00 42.25 H new ATOM 0 HD3 ARG A 44 18.143 -28.236 -0.160 1.00 42.25 H new ATOM 0 HE ARG A 44 16.075 -27.294 1.793 1.00 33.10 H new ATOM 0 HH11 ARG A 44 19.353 -27.152 0.473 1.00 51.22 H new ATOM 0 HH12 ARG A 44 19.974 -26.199 1.825 1.00 51.22 H new ATOM 0 HH21 ARG A 44 16.882 -26.078 3.510 1.00 70.20 H new ATOM 0 HH22 ARG A 44 18.581 -25.595 3.536 1.00 70.20 H new ATOM 667 N VAL A 45 16.860 -25.665 -4.684 1.00 33.52 N ATOM 668 CA VAL A 45 16.644 -26.297 -5.977 1.00 3.11 C ATOM 669 C VAL A 45 16.981 -27.782 -5.907 1.00 0.20 C ATOM 670 O VAL A 45 18.140 -28.151 -5.721 1.00 14.01 O ATOM 671 CB VAL A 45 17.512 -25.652 -7.082 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.147 -26.237 -8.445 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.371 -24.131 -7.079 1.00 40.23 C ATOM 0 H VAL A 45 17.695 -25.081 -4.636 1.00 33.52 H new ATOM 0 HA VAL A 45 15.592 -26.158 -6.225 1.00 3.11 H new ATOM 0 HB VAL A 45 18.558 -25.881 -6.876 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.764 -25.776 -9.216 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.320 -27.313 -8.437 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.096 -26.040 -8.656 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.993 -23.706 -7.867 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.329 -23.862 -7.254 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.690 -23.738 -6.114 1.00 40.23 H new ATOM 683 N VAL A 46 15.970 -28.627 -6.040 1.00 33.24 N ATOM 684 CA VAL A 46 16.182 -30.070 -6.068 1.00 13.35 C ATOM 685 C VAL A 46 16.459 -30.518 -7.496 1.00 21.32 C ATOM 686 O VAL A 46 17.294 -31.390 -7.743 1.00 22.43 O ATOM 687 CB VAL A 46 14.967 -30.847 -5.498 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.479 -30.193 -4.222 1.00 54.42 C ATOM 689 CG2 VAL A 46 13.826 -30.949 -6.507 1.00 11.10 C ATOM 0 H VAL A 46 14.995 -28.341 -6.130 1.00 33.24 H new ATOM 0 HA VAL A 46 17.040 -30.293 -5.434 1.00 13.35 H new ATOM 0 HB VAL A 46 15.302 -31.861 -5.280 1.00 43.02 H new ATOM 0 HG11 VAL A 46 13.626 -30.748 -3.832 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.281 -30.193 -3.483 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.179 -29.166 -4.431 1.00 54.42 H new ATOM 0 HG21 VAL A 46 12.997 -31.501 -6.064 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.491 -29.948 -6.780 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.174 -31.471 -7.399 1.00 11.10 H new ATOM 699 N PHE A 47 15.777 -29.877 -8.437 1.00 63.21 N ATOM 700 CA PHE A 47 15.891 -30.229 -9.845 1.00 72.55 C ATOM 701 C PHE A 47 16.140 -28.966 -10.648 1.00 11.21 C ATOM 702 O PHE A 47 15.376 -28.010 -10.539 1.00 10.30 O ATOM 703 CB PHE A 47 14.603 -30.930 -10.312 1.00 21.25 C ATOM 704 CG PHE A 47 14.677 -31.601 -11.667 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.877 -31.722 -12.360 1.00 33.42 C ATOM 706 CD2 PHE A 47 13.530 -32.127 -12.242 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.926 -32.351 -13.590 1.00 40.53 C ATOM 708 CE2 PHE A 47 13.575 -32.758 -13.470 1.00 61.52 C ATOM 709 CZ PHE A 47 14.773 -32.871 -14.145 1.00 51.14 C ATOM 0 H PHE A 47 15.136 -29.107 -8.248 1.00 63.21 H new ATOM 0 HA PHE A 47 16.724 -30.916 -9.994 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.329 -31.680 -9.570 1.00 21.25 H new ATOM 0 HB3 PHE A 47 13.798 -30.195 -10.334 1.00 21.25 H new ATOM 0 HD1 PHE A 47 16.783 -31.319 -11.931 1.00 33.42 H new ATOM 0 HD2 PHE A 47 12.587 -32.042 -11.722 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.865 -32.436 -14.117 1.00 40.53 H new ATOM 0 HE2 PHE A 47 12.672 -33.163 -13.902 1.00 61.52 H new ATOM 0 HZ PHE A 47 14.809 -33.365 -15.105 1.00 51.14 H new ATOM 719 N GLY A 48 17.218 -28.957 -11.425 1.00 65.51 N ATOM 720 CA GLY A 48 17.549 -27.800 -12.239 1.00 3.32 C ATOM 721 C GLY A 48 16.511 -27.530 -13.316 1.00 73.14 C ATOM 722 O GLY A 48 15.534 -28.274 -13.443 1.00 32.53 O ATOM 0 H GLY A 48 17.873 -29.735 -11.506 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.640 -26.923 -11.598 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.521 -27.955 -12.707 1.00 3.32 H new ATOM 726 N GLU A 49 16.723 -26.463 -14.087 1.00 43.12 N ATOM 727 CA GLU A 49 15.793 -26.083 -15.151 1.00 43.14 C ATOM 728 C GLU A 49 15.577 -27.246 -16.129 1.00 60.45 C ATOM 729 O GLU A 49 16.480 -27.635 -16.870 1.00 2.22 O ATOM 730 CB GLU A 49 16.277 -24.813 -15.892 1.00 51.44 C ATOM 731 CG GLU A 49 17.778 -24.514 -15.777 1.00 44.04 C ATOM 732 CD GLU A 49 18.664 -25.605 -16.360 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.925 -25.579 -17.580 1.00 54.24 O ATOM 734 OE2 GLU A 49 19.110 -26.488 -15.593 1.00 63.23 O ATOM 0 H GLU A 49 17.530 -25.847 -13.995 1.00 43.12 H new ATOM 0 HA GLU A 49 14.834 -25.849 -14.689 1.00 43.14 H new ATOM 0 HB2 GLU A 49 16.023 -24.910 -16.948 1.00 51.44 H new ATOM 0 HB3 GLU A 49 15.723 -23.956 -15.509 1.00 51.44 H new ATOM 0 HG2 GLU A 49 17.992 -23.574 -16.285 1.00 44.04 H new ATOM 0 HG3 GLU A 49 18.032 -24.374 -14.726 1.00 44.04 H new ATOM 741 N ALA A 50 14.373 -27.800 -16.112 1.00 15.04 N ATOM 742 CA ALA A 50 14.028 -28.944 -16.949 1.00 15.21 C ATOM 743 C ALA A 50 12.654 -28.747 -17.576 1.00 3.12 C ATOM 744 O ALA A 50 11.894 -27.877 -17.154 1.00 24.11 O ATOM 745 CB ALA A 50 14.072 -30.230 -16.128 1.00 15.15 C ATOM 0 H ALA A 50 13.609 -27.472 -15.521 1.00 15.04 H new ATOM 0 HA ALA A 50 14.759 -29.026 -17.753 1.00 15.21 H new ATOM 0 HB1 ALA A 50 13.813 -31.077 -16.764 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.076 -30.371 -15.727 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.359 -30.162 -15.306 1.00 15.15 H new ATOM 751 N SER A 51 12.345 -29.545 -18.592 1.00 24.24 N ATOM 752 CA SER A 51 11.060 -29.456 -19.274 1.00 52.43 C ATOM 753 C SER A 51 9.901 -29.742 -18.312 1.00 62.51 C ATOM 754 O SER A 51 10.050 -30.511 -17.357 1.00 55.12 O ATOM 755 CB SER A 51 11.032 -30.426 -20.464 1.00 22.31 C ATOM 756 OG SER A 51 11.446 -31.729 -20.078 1.00 22.35 O ATOM 0 H SER A 51 12.969 -30.262 -18.962 1.00 24.24 H new ATOM 0 HA SER A 51 10.936 -28.439 -19.645 1.00 52.43 H new ATOM 0 HB2 SER A 51 10.024 -30.470 -20.877 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.684 -30.054 -21.254 1.00 22.31 H new ATOM 0 HG SER A 51 11.417 -32.325 -20.855 1.00 22.35 H new ATOM 762 N ARG A 52 8.744 -29.143 -18.602 1.00 22.34 N ATOM 763 CA ARG A 52 7.546 -29.247 -17.758 1.00 33.32 C ATOM 764 C ARG A 52 7.266 -30.696 -17.346 1.00 54.14 C ATOM 765 O ARG A 52 7.052 -30.978 -16.167 1.00 52.31 O ATOM 766 CB ARG A 52 6.342 -28.675 -18.528 1.00 3.52 C ATOM 767 CG ARG A 52 4.964 -29.001 -17.941 1.00 42.23 C ATOM 768 CD ARG A 52 4.641 -28.205 -16.676 1.00 23.53 C ATOM 769 NE ARG A 52 3.262 -28.462 -16.233 1.00 22.00 N ATOM 770 CZ ARG A 52 2.520 -27.625 -15.497 1.00 21.21 C ATOM 771 NH1 ARG A 52 3.020 -26.477 -15.060 1.00 61.40 N ATOM 772 NH2 ARG A 52 1.268 -27.943 -15.197 1.00 1.50 N ATOM 0 H ARG A 52 8.608 -28.568 -19.434 1.00 22.34 H new ATOM 0 HA ARG A 52 7.715 -28.677 -16.845 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.448 -27.591 -18.579 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.378 -29.047 -19.552 1.00 3.52 H new ATOM 0 HG2 ARG A 52 4.200 -28.801 -18.693 1.00 42.23 H new ATOM 0 HG3 ARG A 52 4.916 -30.066 -17.714 1.00 42.23 H new ATOM 0 HD2 ARG A 52 5.338 -28.475 -15.883 1.00 23.53 H new ATOM 0 HD3 ARG A 52 4.773 -27.140 -16.868 1.00 23.53 H new ATOM 0 HE ARG A 52 2.838 -29.348 -16.508 1.00 22.00 H new ATOM 0 HH11 ARG A 52 3.982 -26.222 -15.284 1.00 61.40 H new ATOM 0 HH12 ARG A 52 2.443 -25.849 -14.500 1.00 61.40 H new ATOM 0 HH21 ARG A 52 0.872 -28.823 -15.527 1.00 1.50 H new ATOM 0 HH22 ARG A 52 0.701 -27.307 -14.636 1.00 1.50 H new ATOM 786 N ALA A 53 7.282 -31.605 -18.314 1.00 30.50 N ATOM 787 CA ALA A 53 6.968 -33.011 -18.054 1.00 22.15 C ATOM 788 C ALA A 53 7.961 -33.624 -17.067 1.00 62.54 C ATOM 789 O ALA A 53 7.561 -34.286 -16.107 1.00 54.12 O ATOM 790 CB ALA A 53 6.947 -33.803 -19.359 1.00 32.44 C ATOM 0 H ALA A 53 7.509 -31.397 -19.287 1.00 30.50 H new ATOM 0 HA ALA A 53 5.977 -33.058 -17.603 1.00 22.15 H new ATOM 0 HB1 ALA A 53 6.712 -34.846 -19.148 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.190 -33.388 -20.024 1.00 32.44 H new ATOM 0 HB3 ALA A 53 7.924 -33.741 -19.838 1.00 32.44 H new ATOM 796 N SER A 54 9.249 -33.379 -17.297 1.00 73.43 N ATOM 797 CA SER A 54 10.302 -33.910 -16.435 1.00 14.52 C ATOM 798 C SER A 54 10.129 -33.398 -15.005 1.00 44.42 C ATOM 799 O SER A 54 10.263 -34.152 -14.037 1.00 24.13 O ATOM 800 CB SER A 54 11.684 -33.514 -16.977 1.00 35.32 C ATOM 801 OG SER A 54 11.818 -33.882 -18.341 1.00 32.13 O ATOM 0 H SER A 54 9.589 -32.814 -18.075 1.00 73.43 H new ATOM 0 HA SER A 54 10.228 -34.997 -16.427 1.00 14.52 H new ATOM 0 HB2 SER A 54 11.826 -32.439 -16.871 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.463 -33.998 -16.387 1.00 35.32 H new ATOM 0 HG SER A 54 11.677 -33.095 -18.908 1.00 32.13 H new ATOM 807 N CYS A 55 9.819 -32.108 -14.885 1.00 64.42 N ATOM 808 CA CYS A 55 9.604 -31.485 -13.588 1.00 0.12 C ATOM 809 C CYS A 55 8.420 -32.131 -12.866 1.00 61.34 C ATOM 810 O CYS A 55 8.526 -32.506 -11.697 1.00 2.11 O ATOM 811 CB CYS A 55 9.371 -29.983 -13.761 1.00 24.25 C ATOM 812 SG CYS A 55 10.680 -29.145 -14.685 1.00 34.22 S ATOM 0 H CYS A 55 9.712 -31.474 -15.677 1.00 64.42 H new ATOM 0 HA CYS A 55 10.495 -31.635 -12.978 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.421 -29.828 -14.273 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.281 -29.523 -12.777 1.00 24.25 H new ATOM 0 HG CYS A 55 10.717 -29.607 -15.900 1.00 34.22 H new ATOM 818 N VAL A 56 7.300 -32.282 -13.577 1.00 30.54 N ATOM 819 CA VAL A 56 6.090 -32.863 -13.001 1.00 40.14 C ATOM 820 C VAL A 56 6.351 -34.280 -12.488 1.00 14.44 C ATOM 821 O VAL A 56 5.998 -34.616 -11.355 1.00 25.45 O ATOM 822 CB VAL A 56 4.926 -32.886 -14.023 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.711 -33.606 -13.449 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.554 -31.466 -14.451 1.00 22.04 C ATOM 0 H VAL A 56 7.208 -32.008 -14.555 1.00 30.54 H new ATOM 0 HA VAL A 56 5.801 -32.229 -12.163 1.00 40.14 H new ATOM 0 HB VAL A 56 5.262 -33.434 -14.903 1.00 40.34 H new ATOM 0 HG11 VAL A 56 2.908 -33.608 -14.186 1.00 63.11 H new ATOM 0 HG12 VAL A 56 3.980 -34.633 -13.202 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.375 -33.092 -12.548 1.00 63.11 H new ATOM 0 HG21 VAL A 56 3.735 -31.505 -15.169 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.244 -30.892 -13.578 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.418 -30.987 -14.912 1.00 22.04 H new ATOM 834 N GLU A 57 6.984 -35.095 -13.327 1.00 20.53 N ATOM 835 CA GLU A 57 7.299 -36.477 -12.979 1.00 63.13 C ATOM 836 C GLU A 57 8.211 -36.523 -11.753 1.00 50.11 C ATOM 837 O GLU A 57 7.995 -37.309 -10.827 1.00 23.30 O ATOM 838 CB GLU A 57 7.970 -37.179 -14.169 1.00 41.24 C ATOM 839 CG GLU A 57 8.292 -38.645 -13.917 1.00 22.23 C ATOM 840 CD GLU A 57 8.971 -39.308 -15.104 1.00 72.21 C ATOM 841 OE1 GLU A 57 8.267 -39.678 -16.065 1.00 2.33 O ATOM 842 OE2 GLU A 57 10.210 -39.474 -15.076 1.00 62.23 O ATOM 0 H GLU A 57 7.291 -34.819 -14.260 1.00 20.53 H new ATOM 0 HA GLU A 57 6.372 -36.998 -12.740 1.00 63.13 H new ATOM 0 HB2 GLU A 57 7.316 -37.105 -15.038 1.00 41.24 H new ATOM 0 HB3 GLU A 57 8.891 -36.652 -14.417 1.00 41.24 H new ATOM 0 HG2 GLU A 57 8.937 -38.726 -13.042 1.00 22.23 H new ATOM 0 HG3 GLU A 57 7.371 -39.180 -13.684 1.00 22.23 H new ATOM 849 N TYR A 58 9.222 -35.659 -11.752 1.00 31.40 N ATOM 850 CA TYR A 58 10.193 -35.602 -10.664 1.00 21.01 C ATOM 851 C TYR A 58 9.500 -35.279 -9.337 1.00 34.14 C ATOM 852 O TYR A 58 9.757 -35.928 -8.311 1.00 14.54 O ATOM 853 CB TYR A 58 11.263 -34.553 -10.978 1.00 21.12 C ATOM 854 CG TYR A 58 12.448 -34.575 -10.031 1.00 75.13 C ATOM 855 CD1 TYR A 58 12.423 -33.871 -8.833 1.00 60.21 C ATOM 856 CD2 TYR A 58 13.593 -35.305 -10.337 1.00 72.45 C ATOM 857 CE1 TYR A 58 13.500 -33.890 -7.975 1.00 50.22 C ATOM 858 CE2 TYR A 58 14.675 -35.326 -9.481 1.00 61.43 C ATOM 859 CZ TYR A 58 14.622 -34.617 -8.299 1.00 32.20 C ATOM 860 OH TYR A 58 15.692 -34.639 -7.436 1.00 3.54 O ATOM 0 H TYR A 58 9.391 -34.984 -12.498 1.00 31.40 H new ATOM 0 HA TYR A 58 10.670 -36.577 -10.568 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.622 -34.709 -11.995 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.806 -33.564 -10.949 1.00 21.12 H new ATOM 0 HD1 TYR A 58 11.545 -33.300 -8.571 1.00 60.21 H new ATOM 0 HD2 TYR A 58 13.635 -35.864 -11.260 1.00 72.45 H new ATOM 0 HE1 TYR A 58 13.464 -33.335 -7.049 1.00 50.22 H new ATOM 0 HE2 TYR A 58 15.558 -35.894 -9.735 1.00 61.43 H new ATOM 0 HH TYR A 58 16.403 -35.199 -7.811 1.00 3.54 H new ATOM 870 N VAL A 59 8.641 -34.259 -9.359 1.00 73.44 N ATOM 871 CA VAL A 59 7.833 -33.900 -8.196 1.00 43.10 C ATOM 872 C VAL A 59 6.984 -35.089 -7.740 1.00 65.21 C ATOM 873 O VAL A 59 6.943 -35.410 -6.551 1.00 73.20 O ATOM 874 CB VAL A 59 6.903 -32.695 -8.497 1.00 52.21 C ATOM 875 CG1 VAL A 59 6.036 -32.356 -7.287 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.714 -31.477 -8.932 1.00 61.22 C ATOM 0 H VAL A 59 8.488 -33.665 -10.174 1.00 73.44 H new ATOM 0 HA VAL A 59 8.523 -33.617 -7.401 1.00 43.10 H new ATOM 0 HB VAL A 59 6.245 -32.980 -9.318 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.394 -31.508 -7.525 1.00 2.35 H new ATOM 0 HG12 VAL A 59 5.419 -33.217 -7.029 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.675 -32.101 -6.442 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.040 -30.645 -9.137 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.404 -31.197 -8.136 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.278 -31.718 -9.833 1.00 61.22 H new