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= 0.99 USER MOD Set 1.2: A 54 SER OG : rot 95:sc= 1.19 USER MOD Single : A 19 MET CE :methyl -121:sc= -0.758 (180deg=-1.71) USER MOD Single : A 25 ASN : amide:sc= -0.333 K(o=-0.33,f=-9.2!) USER MOD Single : A 29 GLN : amide:sc= -0.377 X(o=-0.38,f=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.064 K(o=-0.064,f=-0.93) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -97:sc= 0.0175 USER MOD Single : A 55 CYS SG : rot -134:sc= 1.14 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 9.241 -24.289 -22.149 1.00 22.32 N ATOM 240 CA GLY A 18 10.197 -23.636 -21.278 1.00 55.12 C ATOM 241 C GLY A 18 10.875 -24.618 -20.339 1.00 21.01 C ATOM 242 O GLY A 18 10.388 -25.736 -20.139 1.00 22.31 O ATOM 0 HA2 GLY A 18 10.952 -23.132 -21.882 1.00 55.12 H new ATOM 0 HA3 GLY A 18 9.690 -22.868 -20.694 1.00 55.12 H new ATOM 246 N MET A 19 12.002 -24.210 -19.768 1.00 71.05 N ATOM 247 CA MET A 19 12.732 -25.041 -18.815 1.00 33.54 C ATOM 248 C MET A 19 12.519 -24.495 -17.412 1.00 63.41 C ATOM 249 O MET A 19 12.720 -23.304 -17.166 1.00 61.02 O ATOM 250 CB MET A 19 14.229 -25.061 -19.155 1.00 64.03 C ATOM 251 CG MET A 19 14.521 -25.425 -20.605 1.00 15.00 C ATOM 252 SD MET A 19 16.283 -25.632 -20.942 1.00 45.42 S ATOM 253 CE MET A 19 16.631 -27.137 -20.030 1.00 24.42 C ATOM 0 H MET A 19 12.433 -23.304 -19.949 1.00 71.05 H new ATOM 0 HA MET A 19 12.358 -26.063 -18.869 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.654 -24.080 -18.943 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.732 -25.774 -18.502 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.999 -26.349 -20.854 1.00 15.00 H new ATOM 0 HG3 MET A 19 14.121 -24.648 -21.256 1.00 15.00 H new ATOM 0 HE1 MET A 19 17.400 -26.940 -19.283 1.00 24.42 H new ATOM 0 HE2 MET A 19 15.723 -27.480 -19.534 1.00 24.42 H new ATOM 0 HE3 MET A 19 16.981 -27.907 -20.718 1.00 24.42 H new ATOM 263 N PHE A 20 12.101 -25.354 -16.492 1.00 61.25 N ATOM 264 CA PHE A 20 11.784 -24.924 -15.135 1.00 32.04 C ATOM 265 C PHE A 20 12.519 -25.807 -14.132 1.00 71.52 C ATOM 266 O PHE A 20 12.901 -26.930 -14.458 1.00 70.12 O ATOM 267 CB PHE A 20 10.266 -24.992 -14.884 1.00 3.13 C ATOM 268 CG PHE A 20 9.413 -24.505 -16.037 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.626 -23.262 -16.624 1.00 54.41 C ATOM 270 CD2 PHE A 20 8.395 -25.303 -16.537 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.840 -22.837 -17.682 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.611 -24.878 -17.590 1.00 71.41 C ATOM 273 CZ PHE A 20 7.833 -23.647 -18.163 1.00 15.24 C ATOM 0 H PHE A 20 11.973 -26.352 -16.659 1.00 61.25 H new ATOM 0 HA PHE A 20 12.106 -23.890 -15.011 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.994 -26.023 -14.659 1.00 3.13 H new ATOM 0 HB3 PHE A 20 10.030 -24.400 -14.000 1.00 3.13 H new ATOM 0 HD1 PHE A 20 10.412 -22.622 -16.251 1.00 54.41 H new ATOM 0 HD2 PHE A 20 8.213 -26.272 -16.096 1.00 44.04 H new ATOM 0 HE1 PHE A 20 9.016 -21.870 -18.131 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.822 -25.513 -17.965 1.00 71.41 H new ATOM 0 HZ PHE A 20 7.220 -23.316 -18.988 1.00 15.24 H new ATOM 283 N PHE A 21 12.722 -25.302 -12.923 1.00 10.12 N ATOM 284 CA PHE A 21 13.428 -26.052 -11.880 1.00 12.01 C ATOM 285 C PHE A 21 12.478 -26.461 -10.762 1.00 31.14 C ATOM 286 O PHE A 21 11.458 -25.808 -10.532 1.00 62.34 O ATOM 287 CB PHE A 21 14.604 -25.233 -11.312 1.00 11.41 C ATOM 288 CG PHE A 21 14.461 -23.743 -11.475 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.869 -23.132 -12.649 1.00 12.25 C ATOM 290 CD2 PHE A 21 13.929 -22.955 -10.464 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.751 -21.771 -12.817 1.00 70.43 C ATOM 292 CE2 PHE A 21 13.809 -21.586 -10.628 1.00 22.23 C ATOM 293 CZ PHE A 21 14.221 -20.994 -11.805 1.00 73.54 C ATOM 0 H PHE A 21 12.409 -24.375 -12.635 1.00 10.12 H new ATOM 0 HA PHE A 21 13.828 -26.957 -12.337 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.711 -25.462 -10.252 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.524 -25.553 -11.802 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.286 -23.732 -13.444 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.606 -23.414 -9.541 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.073 -21.311 -13.740 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.393 -20.981 -9.836 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.129 -19.926 -11.934 1.00 73.54 H new ATOM 303 N VAL A 22 12.823 -27.543 -10.061 1.00 32.43 N ATOM 304 CA VAL A 22 12.026 -28.016 -8.940 1.00 52.22 C ATOM 305 C VAL A 22 12.775 -27.719 -7.650 1.00 31.51 C ATOM 306 O VAL A 22 13.930 -28.135 -7.480 1.00 75.34 O ATOM 307 CB VAL A 22 11.701 -29.533 -9.037 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.801 -29.965 -7.880 1.00 24.52 C ATOM 309 CG2 VAL A 22 11.054 -29.857 -10.383 1.00 1.01 C ATOM 0 H VAL A 22 13.652 -28.105 -10.255 1.00 32.43 H new ATOM 0 HA VAL A 22 11.070 -27.492 -8.957 1.00 52.22 H new ATOM 0 HB VAL A 22 12.634 -30.092 -8.966 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.585 -31.030 -7.965 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.307 -29.772 -6.934 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.869 -29.401 -7.914 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.833 -30.923 -10.433 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.129 -29.290 -10.488 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.737 -29.589 -11.189 1.00 1.01 H new ATOM 319 N LEU A 23 12.121 -26.967 -6.773 1.00 13.42 N ATOM 320 CA LEU A 23 12.708 -26.523 -5.515 1.00 60.42 C ATOM 321 C LEU A 23 12.227 -27.403 -4.370 1.00 65.53 C ATOM 322 O LEU A 23 11.368 -28.271 -4.562 1.00 63.14 O ATOM 323 CB LEU A 23 12.299 -25.069 -5.237 1.00 73.02 C ATOM 324 CG LEU A 23 12.527 -24.087 -6.392 1.00 31.12 C ATOM 325 CD1 LEU A 23 11.926 -22.727 -6.062 1.00 65.11 C ATOM 326 CD2 LEU A 23 14.006 -23.954 -6.713 1.00 32.23 C ATOM 0 H LEU A 23 11.163 -26.646 -6.916 1.00 13.42 H new ATOM 0 HA LEU A 23 13.793 -26.593 -5.592 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.242 -25.052 -4.972 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.852 -24.714 -4.367 1.00 73.02 H new ATOM 0 HG LEU A 23 12.026 -24.483 -7.275 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.097 -22.042 -6.893 1.00 65.11 H new ATOM 0 HD12 LEU A 23 10.854 -22.834 -5.895 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.396 -22.330 -5.162 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.138 -23.251 -7.536 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.537 -23.588 -5.835 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.405 -24.927 -6.999 1.00 32.23 H new ATOM 338 N ILE A 24 12.771 -27.174 -3.181 1.00 4.03 N ATOM 339 CA ILE A 24 12.298 -27.848 -1.982 1.00 14.44 C ATOM 340 C ILE A 24 12.569 -27.003 -0.743 1.00 20.22 C ATOM 341 O ILE A 24 13.573 -26.290 -0.669 1.00 63.42 O ATOM 342 CB ILE A 24 12.963 -29.240 -1.797 1.00 41.31 C ATOM 343 CG1 ILE A 24 12.152 -30.118 -0.832 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.398 -29.099 -1.287 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.770 -31.482 -0.589 1.00 72.04 C ATOM 0 H ILE A 24 13.542 -26.525 -3.023 1.00 4.03 H new ATOM 0 HA ILE A 24 11.224 -27.989 -2.106 1.00 14.44 H new ATOM 0 HB ILE A 24 12.984 -29.723 -2.774 1.00 41.31 H new ATOM 0 HG12 ILE A 24 12.051 -29.599 0.121 1.00 51.34 H new ATOM 0 HG13 ILE A 24 11.146 -30.250 -1.231 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.840 -30.088 -1.166 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.984 -28.525 -2.004 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.394 -28.584 -0.326 1.00 63.03 H new ATOM 0 HD11 ILE A 24 12.144 -32.047 0.102 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.846 -32.021 -1.534 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.765 -31.360 -0.160 1.00 72.04 H new ATOM 357 N ASN A 25 11.651 -27.064 0.209 1.00 75.55 N ATOM 358 CA ASN A 25 11.897 -26.558 1.548 1.00 14.42 C ATOM 359 C ASN A 25 12.167 -27.765 2.437 1.00 33.01 C ATOM 360 O ASN A 25 11.555 -28.827 2.239 1.00 70.04 O ATOM 361 CB ASN A 25 10.698 -25.759 2.079 1.00 41.24 C ATOM 362 CG ASN A 25 11.043 -24.916 3.297 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.912 -25.272 4.088 1.00 54.42 O ATOM 364 ND2 ASN A 25 10.359 -23.795 3.456 1.00 44.54 N ATOM 0 H ASN A 25 10.722 -27.463 0.076 1.00 75.55 H new ATOM 0 HA ASN A 25 12.747 -25.876 1.540 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.321 -25.110 1.289 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.893 -26.448 2.336 1.00 41.24 H new ATOM 0 HD21 ASN A 25 10.546 -23.193 4.258 1.00 44.54 H new ATOM 0 HD22 ASN A 25 9.644 -23.533 2.777 1.00 44.54 H new ATOM 371 N ASP A 26 13.027 -27.577 3.432 1.00 0.51 N ATOM 372 CA ASP A 26 13.622 -28.680 4.204 1.00 41.45 C ATOM 373 C ASP A 26 12.563 -29.509 4.931 1.00 23.42 C ATOM 374 O ASP A 26 12.861 -30.557 5.506 1.00 60.33 O ATOM 375 CB ASP A 26 14.655 -28.130 5.194 1.00 15.32 C ATOM 376 CG ASP A 26 15.771 -27.372 4.486 1.00 11.14 C ATOM 377 OD1 ASP A 26 16.697 -28.018 3.954 1.00 61.45 O ATOM 378 OD2 ASP A 26 15.713 -26.123 4.433 1.00 61.30 O ATOM 0 H ASP A 26 13.337 -26.653 3.733 1.00 0.51 H new ATOM 0 HA ASP A 26 14.121 -29.347 3.501 1.00 41.45 H new ATOM 0 HB2 ASP A 26 14.160 -27.468 5.905 1.00 15.32 H new ATOM 0 HB3 ASP A 26 15.082 -28.952 5.768 1.00 15.32 H new ATOM 383 N GLU A 27 11.333 -29.024 4.902 1.00 22.54 N ATOM 384 CA GLU A 27 10.167 -29.782 5.354 1.00 61.02 C ATOM 385 C GLU A 27 9.618 -30.627 4.203 1.00 61.13 C ATOM 386 O GLU A 27 8.438 -30.964 4.163 1.00 71.33 O ATOM 387 CB GLU A 27 9.117 -28.800 5.889 1.00 25.02 C ATOM 388 CG GLU A 27 8.710 -27.726 4.884 1.00 4.32 C ATOM 389 CD GLU A 27 7.844 -26.638 5.500 1.00 34.53 C ATOM 390 OE1 GLU A 27 6.654 -26.894 5.766 1.00 73.21 O ATOM 391 OE2 GLU A 27 8.352 -25.517 5.717 1.00 24.01 O ATOM 0 H GLU A 27 11.109 -28.088 4.563 1.00 22.54 H new ATOM 0 HA GLU A 27 10.444 -30.465 6.157 1.00 61.02 H new ATOM 0 HB2 GLU A 27 8.230 -29.358 6.189 1.00 25.02 H new ATOM 0 HB3 GLU A 27 9.508 -28.317 6.785 1.00 25.02 H new ATOM 0 HG2 GLU A 27 9.606 -27.274 4.460 1.00 4.32 H new ATOM 0 HG3 GLU A 27 8.168 -28.192 4.061 1.00 4.32 H new ATOM 398 N GLU A 28 10.512 -30.961 3.268 1.00 74.33 N ATOM 399 CA GLU A 28 10.204 -31.826 2.133 1.00 5.20 C ATOM 400 C GLU A 28 9.145 -31.207 1.227 1.00 42.14 C ATOM 401 O GLU A 28 8.489 -31.909 0.450 1.00 30.30 O ATOM 402 CB GLU A 28 9.776 -33.219 2.615 1.00 11.13 C ATOM 403 CG GLU A 28 10.863 -33.945 3.403 1.00 44.12 C ATOM 404 CD GLU A 28 10.446 -35.342 3.830 1.00 45.01 C ATOM 405 OE1 GLU A 28 9.692 -35.463 4.813 1.00 15.51 O ATOM 406 OE2 GLU A 28 10.872 -36.323 3.182 1.00 33.23 O ATOM 0 H GLU A 28 11.478 -30.634 3.281 1.00 74.33 H new ATOM 0 HA GLU A 28 11.112 -31.934 1.540 1.00 5.20 H new ATOM 0 HB2 GLU A 28 8.887 -33.123 3.239 1.00 11.13 H new ATOM 0 HB3 GLU A 28 9.496 -33.824 1.753 1.00 11.13 H new ATOM 0 HG2 GLU A 28 11.765 -34.010 2.794 1.00 44.12 H new ATOM 0 HG3 GLU A 28 11.117 -33.360 4.287 1.00 44.12 H new ATOM 413 N GLN A 29 9.016 -29.884 1.276 1.00 64.21 N ATOM 414 CA GLN A 29 8.008 -29.210 0.457 1.00 51.25 C ATOM 415 C GLN A 29 8.564 -28.929 -0.928 1.00 33.51 C ATOM 416 O GLN A 29 9.508 -28.166 -1.076 1.00 74.21 O ATOM 417 CB GLN A 29 7.519 -27.907 1.103 1.00 71.23 C ATOM 418 CG GLN A 29 6.442 -28.114 2.162 1.00 15.21 C ATOM 419 CD GLN A 29 5.764 -26.819 2.590 1.00 15.23 C ATOM 420 OE1 GLN A 29 4.577 -26.807 2.919 1.00 50.34 O ATOM 421 NE2 GLN A 29 6.511 -25.722 2.600 1.00 41.25 N ATOM 0 H GLN A 29 9.582 -29.267 1.859 1.00 64.21 H new ATOM 0 HA GLN A 29 7.150 -29.878 0.377 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.368 -27.396 1.556 1.00 71.23 H new ATOM 0 HB3 GLN A 29 7.130 -27.250 0.325 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.689 -28.800 1.775 1.00 15.21 H new ATOM 0 HG3 GLN A 29 6.888 -28.589 3.036 1.00 15.21 H new ATOM 0 HE21 GLN A 29 7.491 -25.770 2.321 1.00 41.25 H new ATOM 0 HE22 GLN A 29 6.105 -24.831 2.887 1.00 41.25 H new ATOM 430 N HIS A 30 7.963 -29.543 -1.937 1.00 71.42 N ATOM 431 CA HIS A 30 8.428 -29.407 -3.315 1.00 42.33 C ATOM 432 C HIS A 30 7.591 -28.363 -4.046 1.00 72.03 C ATOM 433 O HIS A 30 6.438 -28.122 -3.681 1.00 21.01 O ATOM 434 CB HIS A 30 8.357 -30.761 -4.034 1.00 50.11 C ATOM 435 CG HIS A 30 9.258 -31.800 -3.435 1.00 63.33 C ATOM 436 ND1 HIS A 30 8.900 -32.561 -2.342 1.00 62.20 N ATOM 437 CD2 HIS A 30 10.509 -32.199 -3.772 1.00 60.32 C ATOM 438 CE1 HIS A 30 9.885 -33.380 -2.035 1.00 74.33 C ATOM 439 NE2 HIS A 30 10.871 -33.182 -2.885 1.00 40.22 N ATOM 0 H HIS A 30 7.147 -30.145 -1.828 1.00 71.42 H new ATOM 0 HA HIS A 30 9.467 -29.077 -3.310 1.00 42.33 H new ATOM 0 HB2 HIS A 30 7.329 -31.124 -4.010 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.621 -30.622 -5.082 1.00 50.11 H new ATOM 0 HD2 HIS A 30 11.108 -31.816 -4.585 1.00 60.32 H new ATOM 0 HE1 HIS A 30 9.884 -34.093 -1.224 1.00 74.33 H new ATOM 0 HE2 HIS A 30 11.761 -33.680 -2.884 1.00 40.22 H new ATOM 448 N SER A 31 8.165 -27.764 -5.083 1.00 35.33 N ATOM 449 CA SER A 31 7.521 -26.679 -5.804 1.00 44.32 C ATOM 450 C SER A 31 8.163 -26.549 -7.178 1.00 41.34 C ATOM 451 O SER A 31 9.353 -26.838 -7.339 1.00 42.53 O ATOM 452 CB SER A 31 7.658 -25.368 -5.015 1.00 53.22 C ATOM 453 OG SER A 31 6.985 -24.297 -5.655 1.00 51.33 O ATOM 0 H SER A 31 9.085 -28.017 -5.444 1.00 35.33 H new ATOM 0 HA SER A 31 6.459 -26.893 -5.923 1.00 44.32 H new ATOM 0 HB2 SER A 31 7.254 -25.503 -4.012 1.00 53.22 H new ATOM 0 HB3 SER A 31 8.713 -25.119 -4.903 1.00 53.22 H new ATOM 0 HG SER A 31 7.092 -23.480 -5.125 1.00 51.33 H new ATOM 459 N LEU A 32 7.382 -26.143 -8.165 1.00 3.13 N ATOM 460 CA LEU A 32 7.881 -26.002 -9.525 1.00 2.12 C ATOM 461 C LEU A 32 7.985 -24.519 -9.881 1.00 23.13 C ATOM 462 O LEU A 32 6.980 -23.811 -9.910 1.00 0.03 O ATOM 463 CB LEU A 32 6.955 -26.747 -10.504 1.00 20.23 C ATOM 464 CG LEU A 32 7.670 -27.600 -11.564 1.00 74.50 C ATOM 465 CD1 LEU A 32 6.671 -28.166 -12.572 1.00 31.30 C ATOM 466 CD2 LEU A 32 8.767 -26.798 -12.258 1.00 54.31 C ATOM 0 H LEU A 32 6.397 -25.904 -8.051 1.00 3.13 H new ATOM 0 HA LEU A 32 8.875 -26.444 -9.600 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.290 -27.392 -9.930 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.327 -26.015 -11.013 1.00 20.23 H new ATOM 0 HG LEU A 32 8.144 -28.442 -11.060 1.00 74.50 H new ATOM 0 HD11 LEU A 32 7.201 -28.766 -13.312 1.00 31.30 H new ATOM 0 HD12 LEU A 32 5.944 -28.790 -12.052 1.00 31.30 H new ATOM 0 HD13 LEU A 32 6.155 -27.347 -13.072 1.00 31.30 H new ATOM 0 HD21 LEU A 32 9.258 -27.423 -13.004 1.00 54.31 H new ATOM 0 HD22 LEU A 32 8.328 -25.928 -12.746 1.00 54.31 H new ATOM 0 HD23 LEU A 32 9.499 -26.469 -11.521 1.00 54.31 H new ATOM 478 N TRP A 33 9.205 -24.065 -10.153 1.00 3.12 N ATOM 479 CA TRP A 33 9.476 -22.645 -10.367 1.00 32.24 C ATOM 480 C TRP A 33 10.072 -22.422 -11.763 1.00 54.31 C ATOM 481 O TRP A 33 10.952 -23.173 -12.191 1.00 25.10 O ATOM 482 CB TRP A 33 10.441 -22.148 -9.276 1.00 63.34 C ATOM 483 CG TRP A 33 10.170 -20.747 -8.816 1.00 1.25 C ATOM 484 CD1 TRP A 33 10.816 -19.607 -9.203 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.175 -20.342 -7.867 1.00 60.41 C ATOM 486 NE1 TRP A 33 10.283 -18.523 -8.551 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.275 -18.947 -7.728 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.210 -21.026 -7.123 1.00 13.51 C ATOM 489 CZ2 TRP A 33 8.449 -18.222 -6.874 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.389 -20.307 -6.277 1.00 3.41 C ATOM 491 CH2 TRP A 33 7.513 -18.917 -6.157 1.00 1.12 C ATOM 0 H TRP A 33 10.027 -24.664 -10.231 1.00 3.12 H new ATOM 0 HA TRP A 33 8.545 -22.081 -10.306 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.381 -22.819 -8.419 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.462 -22.204 -9.655 1.00 63.34 H new ATOM 0 HD1 TRP A 33 11.626 -19.565 -9.916 1.00 61.25 H new ATOM 0 HE1 TRP A 33 10.589 -17.556 -8.662 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.108 -22.098 -7.208 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 8.543 -17.150 -6.781 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.639 -20.825 -5.698 1.00 3.41 H new ATOM 0 HH2 TRP A 33 6.857 -18.383 -5.485 1.00 1.12 H new ATOM 502 N PRO A 34 9.596 -21.399 -12.501 1.00 25.13 N ATOM 503 CA PRO A 34 10.071 -21.116 -13.856 1.00 42.25 C ATOM 504 C PRO A 34 11.298 -20.203 -13.881 1.00 14.23 C ATOM 505 O PRO A 34 11.517 -19.413 -12.962 1.00 50.31 O ATOM 506 CB PRO A 34 8.863 -20.415 -14.477 1.00 31.40 C ATOM 507 CG PRO A 34 8.264 -19.646 -13.344 1.00 22.21 C ATOM 508 CD PRO A 34 8.546 -20.442 -12.087 1.00 51.42 C ATOM 0 HA PRO A 34 10.397 -22.014 -14.380 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.161 -19.756 -15.293 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.154 -21.133 -14.890 1.00 31.40 H new ATOM 0 HG2 PRO A 34 8.700 -18.649 -13.278 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.191 -19.515 -13.488 1.00 22.21 H new ATOM 0 HD2 PRO A 34 8.888 -19.800 -11.276 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.654 -20.957 -11.731 1.00 51.42 H new ATOM 516 N THR A 35 12.076 -20.307 -14.955 1.00 20.31 N ATOM 517 CA THR A 35 13.268 -19.483 -15.156 1.00 14.53 C ATOM 518 C THR A 35 12.930 -17.985 -15.151 1.00 24.53 C ATOM 519 O THR A 35 13.782 -17.140 -14.860 1.00 70.21 O ATOM 520 CB THR A 35 13.940 -19.856 -16.498 1.00 2.34 C ATOM 521 OG1 THR A 35 12.933 -20.000 -17.512 1.00 13.41 O ATOM 522 CG2 THR A 35 14.735 -21.152 -16.381 1.00 20.12 C ATOM 0 H THR A 35 11.899 -20.966 -15.713 1.00 20.31 H new ATOM 0 HA THR A 35 13.951 -19.678 -14.329 1.00 14.53 H new ATOM 0 HB THR A 35 14.632 -19.058 -16.767 1.00 2.34 H new ATOM 0 HG1 THR A 35 12.703 -20.947 -17.612 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.194 -21.385 -17.342 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.512 -21.035 -15.626 1.00 20.12 H new ATOM 0 HG23 THR A 35 14.067 -21.964 -16.092 1.00 20.12 H new ATOM 530 N PHE A 36 11.678 -17.674 -15.481 1.00 54.32 N ATOM 531 CA PHE A 36 11.202 -16.295 -15.561 1.00 23.33 C ATOM 532 C PHE A 36 11.143 -15.623 -14.183 1.00 20.31 C ATOM 533 O PHE A 36 11.224 -14.396 -14.081 1.00 11.01 O ATOM 534 CB PHE A 36 9.811 -16.274 -16.215 1.00 71.31 C ATOM 535 CG PHE A 36 9.733 -17.088 -17.483 1.00 0.31 C ATOM 536 CD1 PHE A 36 10.420 -16.692 -18.619 1.00 72.31 C ATOM 537 CD2 PHE A 36 8.971 -18.245 -17.538 1.00 21.12 C ATOM 538 CE1 PHE A 36 10.350 -17.433 -19.784 1.00 4.13 C ATOM 539 CE2 PHE A 36 8.898 -18.990 -18.699 1.00 35.02 C ATOM 540 CZ PHE A 36 9.586 -18.584 -19.823 1.00 61.34 C ATOM 0 H PHE A 36 10.966 -18.370 -15.700 1.00 54.32 H new ATOM 0 HA PHE A 36 11.911 -15.730 -16.166 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.077 -16.652 -15.503 1.00 71.31 H new ATOM 0 HB3 PHE A 36 9.537 -15.242 -16.437 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.018 -15.793 -18.594 1.00 72.31 H new ATOM 0 HD2 PHE A 36 8.428 -18.568 -16.662 1.00 21.12 H new ATOM 0 HE1 PHE A 36 10.891 -17.113 -20.662 1.00 4.13 H new ATOM 0 HE2 PHE A 36 8.302 -19.890 -18.726 1.00 35.02 H new ATOM 0 HZ PHE A 36 9.528 -19.164 -20.732 1.00 61.34 H new ATOM 550 N ALA A 37 11.022 -16.426 -13.128 1.00 31.31 N ATOM 551 CA ALA A 37 10.833 -15.898 -11.776 1.00 2.32 C ATOM 552 C ALA A 37 12.052 -16.168 -10.901 1.00 65.11 C ATOM 553 O ALA A 37 12.865 -17.043 -11.209 1.00 71.31 O ATOM 554 CB ALA A 37 9.582 -16.506 -11.148 1.00 32.12 C ATOM 0 H ALA A 37 11.051 -17.444 -13.182 1.00 31.31 H new ATOM 0 HA ALA A 37 10.707 -14.818 -11.847 1.00 2.32 H new ATOM 0 HB1 ALA A 37 9.449 -16.107 -10.142 1.00 32.12 H new ATOM 0 HB2 ALA A 37 8.712 -16.256 -11.755 1.00 32.12 H new ATOM 0 HB3 ALA A 37 9.690 -17.589 -11.098 1.00 32.12 H new ATOM 560 N ASP A 38 12.171 -15.413 -9.812 1.00 62.40 N ATOM 561 CA ASP A 38 13.279 -15.569 -8.868 1.00 71.51 C ATOM 562 C ASP A 38 12.917 -16.580 -7.781 1.00 32.04 C ATOM 563 O ASP A 38 11.761 -16.660 -7.358 1.00 55.21 O ATOM 564 CB ASP A 38 13.644 -14.224 -8.221 1.00 73.44 C ATOM 565 CG ASP A 38 14.332 -13.266 -9.184 1.00 11.53 C ATOM 566 OD1 ASP A 38 13.636 -12.521 -9.900 1.00 71.03 O ATOM 567 OD2 ASP A 38 15.583 -13.242 -9.215 1.00 12.15 O ATOM 0 H ASP A 38 11.508 -14.680 -9.558 1.00 62.40 H new ATOM 0 HA ASP A 38 14.142 -15.934 -9.425 1.00 71.51 H new ATOM 0 HB2 ASP A 38 12.738 -13.755 -7.836 1.00 73.44 H new ATOM 0 HB3 ASP A 38 14.298 -14.404 -7.367 1.00 73.44 H new ATOM 572 N VAL A 39 13.913 -17.339 -7.333 1.00 54.22 N ATOM 573 CA VAL A 39 13.719 -18.376 -6.320 1.00 43.22 C ATOM 574 C VAL A 39 13.429 -17.766 -4.941 1.00 15.13 C ATOM 575 O VAL A 39 14.124 -16.842 -4.506 1.00 15.20 O ATOM 576 CB VAL A 39 14.968 -19.292 -6.218 1.00 24.11 C ATOM 577 CG1 VAL A 39 14.791 -20.340 -5.119 1.00 4.21 C ATOM 578 CG2 VAL A 39 15.260 -19.960 -7.562 1.00 12.12 C ATOM 0 H VAL A 39 14.875 -17.254 -7.660 1.00 54.22 H new ATOM 0 HA VAL A 39 12.859 -18.969 -6.632 1.00 43.22 H new ATOM 0 HB VAL A 39 15.822 -18.669 -5.953 1.00 24.11 H new ATOM 0 HG11 VAL A 39 15.680 -20.968 -5.069 1.00 4.21 H new ATOM 0 HG12 VAL A 39 14.645 -19.841 -4.161 1.00 4.21 H new ATOM 0 HG13 VAL A 39 13.922 -20.959 -5.343 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.139 -20.597 -7.468 1.00 12.12 H new ATOM 0 HG22 VAL A 39 14.404 -20.564 -7.861 1.00 12.12 H new ATOM 0 HG23 VAL A 39 15.445 -19.195 -8.316 1.00 12.12 H new ATOM 588 N PRO A 40 12.388 -18.267 -4.240 1.00 15.15 N ATOM 589 CA PRO A 40 12.064 -17.820 -2.879 1.00 14.42 C ATOM 590 C PRO A 40 13.115 -18.272 -1.856 1.00 75.04 C ATOM 591 O PRO A 40 13.408 -19.470 -1.724 1.00 54.23 O ATOM 592 CB PRO A 40 10.703 -18.478 -2.598 1.00 2.52 C ATOM 593 CG PRO A 40 10.667 -19.673 -3.491 1.00 3.34 C ATOM 594 CD PRO A 40 11.436 -19.286 -4.727 1.00 13.40 C ATOM 0 HA PRO A 40 12.043 -16.733 -2.797 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.610 -18.764 -1.550 1.00 2.52 H new ATOM 0 HB3 PRO A 40 9.881 -17.796 -2.816 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.118 -20.538 -3.005 1.00 3.34 H new ATOM 0 HG3 PRO A 40 9.641 -19.945 -3.738 1.00 3.34 H new ATOM 0 HD2 PRO A 40 11.953 -20.142 -5.162 1.00 13.40 H new ATOM 0 HD3 PRO A 40 10.779 -18.884 -5.498 1.00 13.40 H new ATOM 602 N ALA A 41 13.680 -17.299 -1.141 1.00 33.41 N ATOM 603 CA ALA A 41 14.690 -17.566 -0.122 1.00 52.11 C ATOM 604 C ALA A 41 14.208 -18.636 0.858 1.00 43.14 C ATOM 605 O ALA A 41 13.113 -18.535 1.419 1.00 23.12 O ATOM 606 CB ALA A 41 15.040 -16.279 0.618 1.00 52.40 C ATOM 0 H ALA A 41 13.451 -16.311 -1.252 1.00 33.41 H new ATOM 0 HA ALA A 41 15.586 -17.943 -0.615 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.794 -16.489 1.376 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.430 -15.547 -0.089 1.00 52.40 H new ATOM 0 HB3 ALA A 41 14.146 -15.880 1.097 1.00 52.40 H new ATOM 612 N GLY A 42 15.033 -19.656 1.059 1.00 10.21 N ATOM 613 CA GLY A 42 14.675 -20.758 1.934 1.00 25.41 C ATOM 614 C GLY A 42 14.415 -22.031 1.157 1.00 61.12 C ATOM 615 O GLY A 42 14.573 -23.137 1.684 1.00 34.40 O ATOM 0 H GLY A 42 15.953 -19.740 0.627 1.00 10.21 H new ATOM 0 HA2 GLY A 42 15.478 -20.928 2.652 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.786 -20.494 2.507 1.00 25.41 H new ATOM 619 N TRP A 43 14.017 -21.875 -0.105 1.00 42.44 N ATOM 620 CA TRP A 43 13.764 -23.015 -0.979 1.00 35.33 C ATOM 621 C TRP A 43 14.989 -23.274 -1.853 1.00 5.14 C ATOM 622 O TRP A 43 15.477 -22.367 -2.532 1.00 44.43 O ATOM 623 CB TRP A 43 12.522 -22.756 -1.850 1.00 0.31 C ATOM 624 CG TRP A 43 11.264 -22.555 -1.051 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.989 -21.517 -0.203 1.00 10.04 C ATOM 626 CD2 TRP A 43 10.108 -23.404 -1.031 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.743 -21.677 0.350 1.00 32.12 N ATOM 628 CE2 TRP A 43 9.181 -22.822 -0.144 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.763 -24.597 -1.675 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.941 -23.394 0.118 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.530 -25.163 -1.413 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.630 -24.559 -0.526 1.00 1.41 C ATOM 0 H TRP A 43 13.863 -20.967 -0.544 1.00 42.44 H new ATOM 0 HA TRP A 43 13.573 -23.898 -0.369 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.697 -21.874 -2.466 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.382 -23.597 -2.529 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.655 -20.692 0.001 1.00 10.04 H new ATOM 0 HE1 TRP A 43 9.307 -21.044 1.021 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.448 -25.067 -2.365 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 7.248 -22.934 0.806 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.256 -26.087 -1.900 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.671 -25.023 -0.347 1.00 1.41 H new ATOM 643 N ARG A 44 15.500 -24.499 -1.817 1.00 11.32 N ATOM 644 CA ARG A 44 16.702 -24.855 -2.573 1.00 5.43 C ATOM 645 C ARG A 44 16.325 -25.593 -3.857 1.00 3.31 C ATOM 646 O ARG A 44 15.363 -26.368 -3.873 1.00 13.14 O ATOM 647 CB ARG A 44 17.641 -25.721 -1.714 1.00 25.21 C ATOM 648 CG ARG A 44 17.132 -27.142 -1.461 1.00 12.21 C ATOM 649 CD ARG A 44 18.065 -27.933 -0.549 1.00 42.25 C ATOM 650 NE ARG A 44 18.015 -27.462 0.841 1.00 33.10 N ATOM 651 CZ ARG A 44 19.089 -27.197 1.585 1.00 75.23 C ATOM 652 NH1 ARG A 44 20.302 -27.253 1.048 1.00 51.22 N ATOM 653 NH2 ARG A 44 18.943 -26.871 2.865 1.00 70.20 N ATOM 0 H ARG A 44 15.103 -25.265 -1.273 1.00 11.32 H new ATOM 0 HA ARG A 44 17.226 -23.937 -2.841 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.613 -25.778 -2.204 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.796 -25.227 -0.755 1.00 25.21 H new ATOM 0 HG2 ARG A 44 16.140 -27.096 -1.012 1.00 12.21 H new ATOM 0 HG3 ARG A 44 17.028 -27.664 -2.412 1.00 12.21 H new ATOM 0 HD2 ARG A 44 17.794 -28.988 -0.583 1.00 42.25 H new ATOM 0 HD3 ARG A 44 19.087 -27.854 -0.921 1.00 42.25 H new ATOM 0 HE ARG A 44 17.097 -27.329 1.266 1.00 33.10 H new ATOM 0 HH11 ARG A 44 20.413 -27.499 0.064 1.00 51.22 H new ATOM 0 HH12 ARG A 44 21.122 -27.050 1.619 1.00 51.22 H new ATOM 0 HH21 ARG A 44 18.011 -26.824 3.276 1.00 70.20 H new ATOM 0 HH22 ARG A 44 19.763 -26.668 3.436 1.00 70.20 H new ATOM 667 N VAL A 45 17.065 -25.332 -4.934 1.00 33.52 N ATOM 668 CA VAL A 45 16.852 -26.022 -6.204 1.00 3.11 C ATOM 669 C VAL A 45 17.334 -27.470 -6.102 1.00 0.20 C ATOM 670 O VAL A 45 18.526 -27.720 -5.895 1.00 14.01 O ATOM 671 CB VAL A 45 17.604 -25.336 -7.378 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.334 -26.068 -8.690 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.226 -23.864 -7.500 1.00 40.23 C ATOM 0 H VAL A 45 17.819 -24.646 -4.951 1.00 33.52 H new ATOM 0 HA VAL A 45 15.782 -25.985 -6.408 1.00 3.11 H new ATOM 0 HB VAL A 45 18.671 -25.388 -7.162 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.869 -25.572 -9.500 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.675 -27.100 -8.608 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.265 -26.055 -8.901 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.771 -23.416 -8.331 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.154 -23.777 -7.680 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.482 -23.345 -6.576 1.00 40.23 H new ATOM 683 N VAL A 46 16.415 -28.421 -6.231 1.00 33.24 N ATOM 684 CA VAL A 46 16.779 -29.835 -6.234 1.00 13.35 C ATOM 685 C VAL A 46 17.006 -30.300 -7.664 1.00 21.32 C ATOM 686 O VAL A 46 17.931 -31.062 -7.949 1.00 22.43 O ATOM 687 CB VAL A 46 15.696 -30.718 -5.561 1.00 43.02 C ATOM 688 CG1 VAL A 46 15.238 -30.075 -4.267 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.502 -30.968 -6.481 1.00 11.10 C ATOM 0 H VAL A 46 15.416 -28.241 -6.335 1.00 33.24 H new ATOM 0 HA VAL A 46 17.696 -29.942 -5.655 1.00 13.35 H new ATOM 0 HB VAL A 46 16.146 -31.688 -5.348 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.477 -30.700 -3.799 1.00 54.42 H new ATOM 0 HG12 VAL A 46 16.087 -29.971 -3.592 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.819 -29.091 -4.478 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.770 -31.591 -5.966 1.00 11.10 H new ATOM 0 HG22 VAL A 46 14.044 -30.016 -6.749 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.839 -31.476 -7.385 1.00 11.10 H new ATOM 699 N PHE A 47 16.172 -29.794 -8.565 1.00 63.21 N ATOM 700 CA PHE A 47 16.236 -30.161 -9.971 1.00 72.55 C ATOM 701 C PHE A 47 16.444 -28.893 -10.785 1.00 11.21 C ATOM 702 O PHE A 47 15.613 -27.987 -10.724 1.00 10.30 O ATOM 703 CB PHE A 47 14.935 -30.871 -10.390 1.00 21.25 C ATOM 704 CG PHE A 47 15.094 -31.840 -11.538 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.632 -31.431 -12.750 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.701 -33.166 -11.400 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.776 -32.323 -13.796 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.844 -34.059 -12.443 1.00 61.52 C ATOM 709 CZ PHE A 47 15.379 -33.639 -13.643 1.00 51.14 C ATOM 0 H PHE A 47 15.438 -29.122 -8.342 1.00 63.21 H new ATOM 0 HA PHE A 47 17.063 -30.849 -10.146 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.536 -31.408 -9.530 1.00 21.25 H new ATOM 0 HB3 PHE A 47 14.197 -30.118 -10.666 1.00 21.25 H new ATOM 0 HD1 PHE A 47 15.942 -30.404 -12.877 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.278 -33.502 -10.465 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.199 -31.992 -14.733 1.00 40.53 H new ATOM 0 HE2 PHE A 47 14.537 -35.087 -12.319 1.00 61.52 H new ATOM 0 HZ PHE A 47 15.488 -34.336 -14.461 1.00 51.14 H new ATOM 719 N GLY A 48 17.562 -28.815 -11.506 1.00 65.51 N ATOM 720 CA GLY A 48 17.865 -27.631 -12.297 1.00 3.32 C ATOM 721 C GLY A 48 16.834 -27.380 -13.379 1.00 73.14 C ATOM 722 O GLY A 48 15.965 -28.222 -13.613 1.00 32.53 O ATOM 0 H GLY A 48 18.265 -29.552 -11.557 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.918 -26.762 -11.641 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.848 -27.745 -12.755 1.00 3.32 H new ATOM 726 N GLU A 49 16.924 -26.224 -14.034 1.00 43.12 N ATOM 727 CA GLU A 49 16.005 -25.888 -15.116 1.00 43.14 C ATOM 728 C GLU A 49 16.029 -26.979 -16.185 1.00 60.45 C ATOM 729 O GLU A 49 17.031 -27.179 -16.875 1.00 2.22 O ATOM 730 CB GLU A 49 16.338 -24.511 -15.711 1.00 51.44 C ATOM 731 CG GLU A 49 17.803 -24.325 -16.084 1.00 44.04 C ATOM 732 CD GLU A 49 18.103 -22.924 -16.590 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.412 -22.041 -15.761 1.00 63.23 O ATOM 734 OE2 GLU A 49 18.035 -22.697 -17.818 1.00 54.24 O ATOM 0 H GLU A 49 17.622 -25.507 -13.834 1.00 43.12 H new ATOM 0 HA GLU A 49 14.994 -25.831 -14.711 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.727 -24.355 -16.600 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.058 -23.741 -14.992 1.00 51.44 H new ATOM 0 HG2 GLU A 49 18.425 -24.534 -15.214 1.00 44.04 H new ATOM 0 HG3 GLU A 49 18.074 -25.050 -16.851 1.00 44.04 H new ATOM 741 N ALA A 50 14.921 -27.695 -16.282 1.00 15.04 N ATOM 742 CA ALA A 50 14.800 -28.854 -17.155 1.00 15.21 C ATOM 743 C ALA A 50 13.451 -28.852 -17.859 1.00 3.12 C ATOM 744 O ALA A 50 12.565 -28.064 -17.513 1.00 24.11 O ATOM 745 CB ALA A 50 14.989 -30.139 -16.361 1.00 15.15 C ATOM 0 H ALA A 50 14.073 -27.488 -15.754 1.00 15.04 H new ATOM 0 HA ALA A 50 15.582 -28.800 -17.913 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.896 -30.996 -17.028 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.978 -30.142 -15.903 1.00 15.15 H new ATOM 0 HB3 ALA A 50 14.229 -30.201 -15.582 1.00 15.15 H new ATOM 751 N SER A 51 13.320 -29.706 -18.870 1.00 24.24 N ATOM 752 CA SER A 51 12.081 -29.832 -19.626 1.00 52.43 C ATOM 753 C SER A 51 10.883 -30.030 -18.692 1.00 62.51 C ATOM 754 O SER A 51 10.955 -30.802 -17.730 1.00 55.12 O ATOM 755 CB SER A 51 12.195 -30.999 -20.611 1.00 22.31 C ATOM 756 OG SER A 51 12.600 -32.194 -19.955 1.00 22.35 O ATOM 0 H SER A 51 14.066 -30.326 -19.186 1.00 24.24 H new ATOM 0 HA SER A 51 11.917 -28.909 -20.183 1.00 52.43 H new ATOM 0 HB2 SER A 51 11.235 -31.159 -21.101 1.00 22.31 H new ATOM 0 HB3 SER A 51 12.913 -30.749 -21.392 1.00 22.31 H new ATOM 0 HG SER A 51 12.662 -32.921 -20.609 1.00 22.35 H new ATOM 762 N ARG A 52 9.786 -29.345 -19.009 1.00 22.34 N ATOM 763 CA ARG A 52 8.585 -29.314 -18.169 1.00 33.32 C ATOM 764 C ARG A 52 8.159 -30.714 -17.711 1.00 54.14 C ATOM 765 O ARG A 52 7.825 -30.909 -16.543 1.00 52.31 O ATOM 766 CB ARG A 52 7.453 -28.626 -18.952 1.00 3.52 C ATOM 767 CG ARG A 52 6.098 -28.565 -18.243 1.00 42.23 C ATOM 768 CD ARG A 52 6.199 -27.995 -16.830 1.00 23.53 C ATOM 769 NE ARG A 52 4.974 -27.305 -16.405 1.00 22.00 N ATOM 770 CZ ARG A 52 3.751 -27.849 -16.356 1.00 21.21 C ATOM 771 NH1 ARG A 52 3.528 -29.085 -16.792 1.00 61.40 N ATOM 772 NH2 ARG A 52 2.740 -27.136 -15.878 1.00 1.50 N ATOM 0 H ARG A 52 9.703 -28.791 -19.861 1.00 22.34 H new ATOM 0 HA ARG A 52 8.810 -28.751 -17.263 1.00 33.32 H new ATOM 0 HB2 ARG A 52 7.765 -27.609 -19.188 1.00 3.52 H new ATOM 0 HB3 ARG A 52 7.323 -29.147 -19.900 1.00 3.52 H new ATOM 0 HG2 ARG A 52 5.413 -27.953 -18.829 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.671 -29.567 -18.197 1.00 42.23 H new ATOM 0 HD2 ARG A 52 6.416 -28.803 -16.132 1.00 23.53 H new ATOM 0 HD3 ARG A 52 7.037 -27.300 -16.783 1.00 23.53 H new ATOM 0 HE ARG A 52 5.062 -26.329 -16.123 1.00 22.00 H new ATOM 0 HH11 ARG A 52 4.296 -29.638 -17.173 1.00 61.40 H new ATOM 0 HH12 ARG A 52 2.589 -29.480 -16.746 1.00 61.40 H new ATOM 0 HH21 ARG A 52 2.898 -26.182 -15.552 1.00 1.50 H new ATOM 0 HH22 ARG A 52 1.805 -27.541 -15.836 1.00 1.50 H new ATOM 786 N ALA A 53 8.194 -31.683 -18.620 1.00 30.50 N ATOM 787 CA ALA A 53 7.765 -33.049 -18.311 1.00 22.15 C ATOM 788 C ALA A 53 8.571 -33.646 -17.154 1.00 62.54 C ATOM 789 O ALA A 53 8.005 -34.214 -16.218 1.00 54.12 O ATOM 790 CB ALA A 53 7.877 -33.933 -19.547 1.00 32.44 C ATOM 0 H ALA A 53 8.515 -31.551 -19.579 1.00 30.50 H new ATOM 0 HA ALA A 53 6.721 -33.005 -17.999 1.00 22.15 H new ATOM 0 HB1 ALA A 53 7.555 -34.945 -19.301 1.00 32.44 H new ATOM 0 HB2 ALA A 53 7.244 -33.533 -20.339 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.913 -33.955 -19.886 1.00 32.44 H new ATOM 796 N SER A 54 9.890 -33.501 -17.224 1.00 73.43 N ATOM 797 CA SER A 54 10.785 -34.033 -16.200 1.00 14.52 C ATOM 798 C SER A 54 10.448 -33.432 -14.834 1.00 44.42 C ATOM 799 O SER A 54 10.322 -34.147 -13.825 1.00 24.13 O ATOM 800 CB SER A 54 12.234 -33.706 -16.575 1.00 35.32 C ATOM 801 OG SER A 54 12.477 -33.995 -17.942 1.00 32.13 O ATOM 0 H SER A 54 10.366 -33.016 -17.984 1.00 73.43 H new ATOM 0 HA SER A 54 10.660 -35.114 -16.141 1.00 14.52 H new ATOM 0 HB2 SER A 54 12.436 -32.653 -16.380 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.915 -34.283 -15.950 1.00 35.32 H new ATOM 0 HG SER A 54 12.358 -33.181 -18.475 1.00 32.13 H new ATOM 807 N CYS A 55 10.284 -32.112 -14.825 1.00 64.42 N ATOM 808 CA CYS A 55 9.960 -31.376 -13.614 1.00 0.12 C ATOM 809 C CYS A 55 8.641 -31.870 -13.023 1.00 61.34 C ATOM 810 O CYS A 55 8.555 -32.138 -11.824 1.00 2.11 O ATOM 811 CB CYS A 55 9.882 -29.881 -13.930 1.00 24.25 C ATOM 812 SG CYS A 55 11.297 -29.267 -14.869 1.00 34.22 S ATOM 0 H CYS A 55 10.372 -31.527 -15.656 1.00 64.42 H new ATOM 0 HA CYS A 55 10.743 -31.543 -12.875 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.970 -29.684 -14.493 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.807 -29.324 -12.996 1.00 24.25 H new ATOM 0 HG CYS A 55 11.714 -28.152 -14.346 1.00 34.22 H new ATOM 818 N VAL A 56 7.625 -32.008 -13.877 1.00 30.54 N ATOM 819 CA VAL A 56 6.313 -32.484 -13.450 1.00 40.14 C ATOM 820 C VAL A 56 6.423 -33.866 -12.823 1.00 14.44 C ATOM 821 O VAL A 56 5.814 -34.137 -11.793 1.00 25.45 O ATOM 822 CB VAL A 56 5.315 -32.533 -14.631 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.985 -33.156 -14.205 1.00 63.11 C ATOM 824 CG2 VAL A 56 5.094 -31.136 -15.193 1.00 22.04 C ATOM 0 H VAL A 56 7.689 -31.795 -14.872 1.00 30.54 H new ATOM 0 HA VAL A 56 5.938 -31.778 -12.709 1.00 40.14 H new ATOM 0 HB VAL A 56 5.744 -33.162 -15.411 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.304 -33.177 -15.056 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.156 -34.173 -13.852 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.546 -32.563 -13.403 1.00 63.11 H new ATOM 0 HG21 VAL A 56 4.390 -31.185 -16.023 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.691 -30.490 -14.413 1.00 22.04 H new ATOM 0 HG23 VAL A 56 6.043 -30.731 -15.545 1.00 22.04 H new ATOM 834 N GLU A 57 7.220 -34.724 -13.449 1.00 20.53 N ATOM 835 CA GLU A 57 7.437 -36.077 -12.957 1.00 63.13 C ATOM 836 C GLU A 57 8.038 -36.045 -11.552 1.00 50.11 C ATOM 837 O GLU A 57 7.566 -36.737 -10.646 1.00 23.30 O ATOM 838 CB GLU A 57 8.359 -36.841 -13.916 1.00 41.24 C ATOM 839 CG GLU A 57 8.631 -38.283 -13.503 1.00 22.23 C ATOM 840 CD GLU A 57 9.568 -38.991 -14.467 1.00 72.21 C ATOM 841 OE1 GLU A 57 10.797 -38.827 -14.332 1.00 2.33 O ATOM 842 OE2 GLU A 57 9.080 -39.708 -15.367 1.00 62.23 O ATOM 0 H GLU A 57 7.730 -34.503 -14.305 1.00 20.53 H new ATOM 0 HA GLU A 57 6.477 -36.591 -12.907 1.00 63.13 H new ATOM 0 HB2 GLU A 57 7.914 -36.837 -14.911 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.308 -36.310 -13.990 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.064 -38.297 -12.503 1.00 22.23 H new ATOM 0 HG3 GLU A 57 7.688 -38.828 -13.450 1.00 22.23 H new ATOM 849 N TYR A 58 9.072 -35.222 -11.367 1.00 31.40 N ATOM 850 CA TYR A 58 9.755 -35.143 -10.074 1.00 21.01 C ATOM 851 C TYR A 58 8.840 -34.532 -9.008 1.00 34.14 C ATOM 852 O TYR A 58 8.848 -34.953 -7.849 1.00 14.54 O ATOM 853 CB TYR A 58 11.052 -34.330 -10.187 1.00 21.12 C ATOM 854 CG TYR A 58 11.936 -34.449 -8.957 1.00 75.13 C ATOM 855 CD1 TYR A 58 12.880 -35.464 -8.857 1.00 72.45 C ATOM 856 CD2 TYR A 58 11.814 -33.562 -7.895 1.00 60.21 C ATOM 857 CE1 TYR A 58 13.680 -35.587 -7.738 1.00 61.43 C ATOM 858 CE2 TYR A 58 12.609 -33.681 -6.772 1.00 50.22 C ATOM 859 CZ TYR A 58 13.540 -34.694 -6.699 1.00 32.20 C ATOM 860 OH TYR A 58 14.333 -34.815 -5.579 1.00 3.54 O ATOM 0 H TYR A 58 9.452 -34.607 -12.087 1.00 31.40 H new ATOM 0 HA TYR A 58 10.009 -36.159 -9.771 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.609 -34.665 -11.062 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.804 -33.281 -10.349 1.00 21.12 H new ATOM 0 HD1 TYR A 58 12.990 -36.169 -9.668 1.00 72.45 H new ATOM 0 HD2 TYR A 58 11.086 -32.766 -7.948 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.412 -36.379 -7.678 1.00 61.43 H new ATOM 0 HE2 TYR A 58 12.501 -32.983 -5.955 1.00 50.22 H new ATOM 0 HH TYR A 58 14.108 -34.106 -4.941 1.00 3.54 H new ATOM 870 N VAL A 59 8.079 -33.520 -9.392 1.00 73.44 N ATOM 871 CA VAL A 59 7.082 -32.926 -8.505 1.00 43.10 C ATOM 872 C VAL A 59 5.959 -33.919 -8.181 1.00 65.21 C ATOM 873 O VAL A 59 5.493 -33.986 -7.044 1.00 73.20 O ATOM 874 CB VAL A 59 6.469 -31.640 -9.122 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.347 -31.085 -8.241 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.550 -30.582 -9.352 1.00 61.22 C ATOM 0 H VAL A 59 8.130 -33.089 -10.315 1.00 73.44 H new ATOM 0 HA VAL A 59 7.599 -32.663 -7.582 1.00 43.10 H new ATOM 0 HB VAL A 59 6.037 -31.905 -10.087 1.00 52.21 H new ATOM 0 HG11 VAL A 59 4.937 -30.185 -8.698 1.00 2.35 H new ATOM 0 HG12 VAL A 59 4.560 -31.832 -8.141 1.00 2.35 H new ATOM 0 HG13 VAL A 59 5.744 -30.842 -7.255 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.099 -29.689 -9.785 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.018 -30.328 -8.401 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.304 -30.975 -10.034 1.00 61.22 H new