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 Single : A 19 MET CE :methyl 168:sc= -0.0923 (180deg=-0.424) USER MOD Single : A 25 ASN : amide:sc= -2.02 K(o=-2,f=-0.15) USER MOD Single : A 29 GLN : amide:sc= -0.0686 K(o=-0.069,f=-0.81) USER MOD Single : A 30 HIS : no HD1:sc=-0.00148 X(o=-0.0015,f=-0.0011) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot -95:sc= 0.509 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 CYS SG : rot 67:sc= 0.356 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.555 -23.777 -21.643 1.00 22.32 N ATOM 240 CA GLY A 18 9.392 -23.063 -20.706 1.00 55.12 C ATOM 241 C GLY A 18 10.085 -24.015 -19.752 1.00 21.01 C ATOM 242 O GLY A 18 9.430 -24.805 -19.072 1.00 22.31 O ATOM 0 HA2 GLY A 18 10.137 -22.483 -21.250 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.787 -22.354 -20.141 1.00 55.12 H new ATOM 246 N MET A 19 11.411 -23.968 -19.718 1.00 71.05 N ATOM 247 CA MET A 19 12.175 -24.817 -18.811 1.00 33.54 C ATOM 248 C MET A 19 12.060 -24.283 -17.386 1.00 63.41 C ATOM 249 O MET A 19 12.298 -23.097 -17.139 1.00 61.02 O ATOM 250 CB MET A 19 13.648 -24.882 -19.244 1.00 64.03 C ATOM 251 CG MET A 19 13.837 -25.338 -20.686 1.00 15.00 C ATOM 252 SD MET A 19 15.573 -25.489 -21.161 1.00 45.42 S ATOM 253 CE MET A 19 16.094 -26.879 -20.158 1.00 24.42 C ATOM 0 H MET A 19 11.978 -23.355 -20.304 1.00 71.05 H new ATOM 0 HA MET A 19 11.767 -25.827 -18.845 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.099 -23.897 -19.120 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.183 -25.563 -18.583 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.344 -26.300 -20.824 1.00 15.00 H new ATOM 0 HG3 MET A 19 13.345 -24.629 -21.352 1.00 15.00 H new ATOM 0 HE1 MET A 19 17.072 -27.224 -20.494 1.00 24.42 H new ATOM 0 HE2 MET A 19 16.157 -26.571 -19.114 1.00 24.42 H new ATOM 0 HE3 MET A 19 15.371 -27.689 -20.254 1.00 24.42 H new ATOM 263 N PHE A 20 11.677 -25.153 -16.457 1.00 61.25 N ATOM 264 CA PHE A 20 11.474 -24.763 -15.061 1.00 32.04 C ATOM 265 C PHE A 20 12.298 -25.664 -14.138 1.00 71.52 C ATOM 266 O PHE A 20 12.850 -26.673 -14.580 1.00 70.12 O ATOM 267 CB PHE A 20 9.986 -24.867 -14.675 1.00 3.13 C ATOM 268 CG PHE A 20 9.011 -24.277 -15.673 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.246 -23.050 -16.280 1.00 54.41 C ATOM 270 CD2 PHE A 20 7.844 -24.960 -15.996 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.344 -22.524 -17.189 1.00 24.51 C ATOM 272 CE2 PHE A 20 6.942 -24.433 -16.900 1.00 71.41 C ATOM 273 CZ PHE A 20 7.191 -23.218 -17.496 1.00 15.24 C ATOM 0 H PHE A 20 11.499 -26.140 -16.645 1.00 61.25 H new ATOM 0 HA PHE A 20 11.798 -23.728 -14.949 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.739 -25.919 -14.530 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.842 -24.370 -13.715 1.00 3.13 H new ATOM 0 HD1 PHE A 20 10.144 -22.499 -16.040 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.640 -25.915 -15.534 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.542 -21.571 -17.658 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.040 -24.976 -17.139 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.485 -22.808 -18.203 1.00 15.24 H new ATOM 283 N PHE A 21 12.375 -25.297 -12.861 1.00 10.12 N ATOM 284 CA PHE A 21 13.054 -26.112 -11.851 1.00 12.01 C ATOM 285 C PHE A 21 12.091 -26.503 -10.735 1.00 31.14 C ATOM 286 O PHE A 21 11.056 -25.862 -10.540 1.00 62.34 O ATOM 287 CB PHE A 21 14.278 -25.384 -11.254 1.00 11.41 C ATOM 288 CG PHE A 21 14.321 -23.902 -11.492 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.866 -23.408 -12.661 1.00 12.25 C ATOM 290 CD2 PHE A 21 13.838 -23.007 -10.550 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.928 -22.056 -12.898 1.00 70.43 C ATOM 292 CE2 PHE A 21 13.899 -21.647 -10.778 1.00 22.23 C ATOM 293 CZ PHE A 21 14.445 -21.170 -11.955 1.00 73.54 C ATOM 0 H PHE A 21 11.973 -24.433 -12.497 1.00 10.12 H new ATOM 0 HA PHE A 21 13.407 -27.013 -12.352 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.298 -25.564 -10.179 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.183 -25.829 -11.669 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.250 -24.095 -13.401 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.410 -23.377 -9.630 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.353 -21.687 -13.820 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.521 -20.957 -10.038 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.494 -20.107 -12.137 1.00 73.54 H new ATOM 303 N VAL A 22 12.441 -27.558 -10.002 1.00 32.43 N ATOM 304 CA VAL A 22 11.649 -28.010 -8.868 1.00 52.22 C ATOM 305 C VAL A 22 12.405 -27.674 -7.592 1.00 31.51 C ATOM 306 O VAL A 22 13.598 -28.001 -7.470 1.00 75.34 O ATOM 307 CB VAL A 22 11.357 -29.536 -8.918 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.400 -29.945 -7.797 1.00 24.52 C ATOM 309 CG2 VAL A 22 10.804 -29.946 -10.284 1.00 1.01 C ATOM 0 H VAL A 22 13.275 -28.118 -10.178 1.00 32.43 H new ATOM 0 HA VAL A 22 10.685 -27.502 -8.899 1.00 52.22 H new ATOM 0 HB VAL A 22 12.300 -30.062 -8.767 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.211 -31.017 -7.853 1.00 24.52 H new ATOM 0 HG12 VAL A 22 10.846 -29.705 -6.832 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.460 -29.405 -7.906 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.609 -31.018 -10.291 1.00 1.01 H new ATOM 0 HG22 VAL A 22 9.876 -29.407 -10.478 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.532 -29.705 -11.059 1.00 1.01 H new ATOM 319 N LEU A 23 11.725 -27.000 -6.667 1.00 13.42 N ATOM 320 CA LEU A 23 12.345 -26.536 -5.428 1.00 60.42 C ATOM 321 C LEU A 23 11.902 -27.390 -4.240 1.00 65.53 C ATOM 322 O LEU A 23 11.025 -28.251 -4.374 1.00 63.14 O ATOM 323 CB LEU A 23 11.964 -25.072 -5.161 1.00 73.02 C ATOM 324 CG LEU A 23 12.268 -24.087 -6.297 1.00 31.12 C ATOM 325 CD1 LEU A 23 11.766 -22.688 -5.946 1.00 65.11 C ATOM 326 CD2 LEU A 23 13.756 -24.060 -6.613 1.00 32.23 C ATOM 0 H LEU A 23 10.737 -26.762 -6.754 1.00 13.42 H new ATOM 0 HA LEU A 23 13.425 -26.622 -5.544 1.00 60.42 H new ATOM 0 HB2 LEU A 23 10.897 -25.028 -4.942 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.487 -24.737 -4.265 1.00 73.02 H new ATOM 0 HG LEU A 23 11.741 -24.428 -7.188 1.00 31.12 H new ATOM 0 HD11 LEU A 23 11.991 -22.005 -6.765 1.00 65.11 H new ATOM 0 HD12 LEU A 23 10.688 -22.718 -5.785 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.259 -22.342 -5.038 1.00 65.11 H new ATOM 0 HD21 LEU A 23 13.943 -23.354 -7.422 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.311 -23.752 -5.727 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.081 -25.055 -6.917 1.00 32.23 H new ATOM 338 N ILE A 24 12.509 -27.145 -3.079 1.00 4.03 N ATOM 339 CA ILE A 24 12.110 -27.809 -1.839 1.00 14.44 C ATOM 340 C ILE A 24 12.362 -26.899 -0.639 1.00 20.22 C ATOM 341 O ILE A 24 13.207 -25.997 -0.692 1.00 63.42 O ATOM 342 CB ILE A 24 12.870 -29.151 -1.613 1.00 41.31 C ATOM 343 CG1 ILE A 24 12.181 -30.010 -0.536 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.320 -28.883 -1.212 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.865 -31.340 -0.279 1.00 72.04 C ATOM 0 H ILE A 24 13.282 -26.489 -2.972 1.00 4.03 H new ATOM 0 HA ILE A 24 11.046 -28.026 -1.934 1.00 14.44 H new ATOM 0 HB ILE A 24 12.854 -29.702 -2.553 1.00 41.31 H new ATOM 0 HG12 ILE A 24 12.144 -29.446 0.396 1.00 51.34 H new ATOM 0 HG13 ILE A 24 11.150 -30.195 -0.838 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.836 -29.831 -1.058 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.819 -28.323 -2.003 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.341 -28.304 -0.289 1.00 63.03 H new ATOM 0 HD11 ILE A 24 12.321 -31.886 0.491 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.879 -31.926 -1.198 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.888 -31.165 0.055 1.00 72.04 H new ATOM 357 N ASN A 25 11.605 -27.134 0.427 1.00 75.55 N ATOM 358 CA ASN A 25 11.873 -26.540 1.734 1.00 14.42 C ATOM 359 C ASN A 25 11.974 -27.674 2.744 1.00 33.01 C ATOM 360 O ASN A 25 11.285 -28.690 2.592 1.00 70.04 O ATOM 361 CB ASN A 25 10.768 -25.563 2.155 1.00 41.24 C ATOM 362 CG ASN A 25 11.116 -24.744 3.393 1.00 20.01 C ATOM 363 OD1 ASN A 25 10.237 -24.399 4.184 1.00 54.42 O ATOM 364 ND2 ASN A 25 12.384 -24.394 3.553 1.00 44.54 N ATOM 0 H ASN A 25 10.787 -27.743 0.410 1.00 75.55 H new ATOM 0 HA ASN A 25 12.801 -25.970 1.686 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.560 -24.885 1.328 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.853 -26.123 2.346 1.00 41.24 H new ATOM 0 HD21 ASN A 25 12.658 -23.821 4.351 1.00 44.54 H new ATOM 0 HD22 ASN A 25 13.086 -24.698 2.878 1.00 44.54 H new ATOM 371 N ASP A 26 12.774 -27.464 3.787 1.00 0.51 N ATOM 372 CA ASP A 26 13.203 -28.540 4.706 1.00 41.45 C ATOM 373 C ASP A 26 12.029 -29.257 5.375 1.00 23.42 C ATOM 374 O ASP A 26 12.197 -30.328 5.964 1.00 60.33 O ATOM 375 CB ASP A 26 14.172 -27.997 5.765 1.00 15.32 C ATOM 376 CG ASP A 26 15.534 -27.646 5.181 1.00 11.14 C ATOM 377 OD1 ASP A 26 16.408 -28.536 5.109 1.00 61.30 O ATOM 378 OD2 ASP A 26 15.734 -26.480 4.779 1.00 61.45 O ATOM 0 H ASP A 26 13.149 -26.546 4.027 1.00 0.51 H new ATOM 0 HA ASP A 26 13.718 -29.281 4.094 1.00 41.45 H new ATOM 0 HB2 ASP A 26 13.739 -27.111 6.229 1.00 15.32 H new ATOM 0 HB3 ASP A 26 14.298 -28.740 6.553 1.00 15.32 H new ATOM 383 N GLU A 27 10.850 -28.665 5.279 1.00 22.54 N ATOM 384 CA GLU A 27 9.599 -29.330 5.654 1.00 61.02 C ATOM 385 C GLU A 27 9.035 -30.040 4.432 1.00 61.13 C ATOM 386 O GLU A 27 7.826 -30.113 4.232 1.00 71.33 O ATOM 387 CB GLU A 27 8.604 -28.308 6.250 1.00 25.02 C ATOM 388 CG GLU A 27 8.640 -26.937 5.575 1.00 4.32 C ATOM 389 CD GLU A 27 7.685 -25.925 6.195 1.00 34.53 C ATOM 390 OE1 GLU A 27 7.857 -25.586 7.383 1.00 24.01 O ATOM 391 OE2 GLU A 27 6.778 -25.443 5.485 1.00 73.21 O ATOM 0 H GLU A 27 10.726 -27.711 4.940 1.00 22.54 H new ATOM 0 HA GLU A 27 9.784 -30.075 6.428 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.595 -28.712 6.174 1.00 25.02 H new ATOM 0 HB3 GLU A 27 8.819 -28.184 7.312 1.00 25.02 H new ATOM 0 HG2 GLU A 27 9.655 -26.544 5.625 1.00 4.32 H new ATOM 0 HG3 GLU A 27 8.396 -27.055 4.519 1.00 4.32 H new ATOM 398 N GLU A 28 9.959 -30.557 3.616 1.00 74.33 N ATOM 399 CA GLU A 28 9.645 -31.402 2.471 1.00 5.20 C ATOM 400 C GLU A 28 8.687 -30.716 1.509 1.00 42.14 C ATOM 401 O GLU A 28 8.015 -31.377 0.710 1.00 30.30 O ATOM 402 CB GLU A 28 9.077 -32.732 2.965 1.00 11.13 C ATOM 403 CG GLU A 28 10.052 -33.490 3.855 1.00 44.12 C ATOM 404 CD GLU A 28 9.422 -34.690 4.523 1.00 45.01 C ATOM 405 OE1 GLU A 28 9.388 -35.770 3.905 1.00 15.51 O ATOM 406 OE2 GLU A 28 8.936 -34.549 5.664 1.00 33.23 O ATOM 0 H GLU A 28 10.959 -30.395 3.738 1.00 74.33 H new ATOM 0 HA GLU A 28 10.563 -31.590 1.914 1.00 5.20 H new ATOM 0 HB2 GLU A 28 8.156 -32.547 3.517 1.00 11.13 H new ATOM 0 HB3 GLU A 28 8.816 -33.352 2.108 1.00 11.13 H new ATOM 0 HG2 GLU A 28 10.903 -33.817 3.258 1.00 44.12 H new ATOM 0 HG3 GLU A 28 10.439 -32.816 4.619 1.00 44.12 H new ATOM 413 N GLN A 29 8.677 -29.386 1.543 1.00 64.21 N ATOM 414 CA GLN A 29 7.777 -28.620 0.685 1.00 51.25 C ATOM 415 C GLN A 29 8.239 -28.735 -0.760 1.00 33.51 C ATOM 416 O GLN A 29 9.410 -28.997 -1.017 1.00 74.21 O ATOM 417 CB GLN A 29 7.726 -27.145 1.096 1.00 71.23 C ATOM 418 CG GLN A 29 7.062 -26.877 2.444 1.00 15.21 C ATOM 419 CD GLN A 29 5.576 -27.201 2.462 1.00 15.23 C ATOM 420 OE1 GLN A 29 4.910 -27.189 1.428 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.038 -27.444 3.647 1.00 41.25 N ATOM 0 H GLN A 29 9.274 -28.822 2.148 1.00 64.21 H new ATOM 0 HA GLN A 29 6.773 -29.031 0.791 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.744 -26.755 1.125 1.00 71.23 H new ATOM 0 HB3 GLN A 29 7.192 -26.587 0.327 1.00 71.23 H new ATOM 0 HG2 GLN A 29 7.564 -27.467 3.211 1.00 15.21 H new ATOM 0 HG3 GLN A 29 7.201 -25.828 2.707 1.00 15.21 H new ATOM 0 HE21 GLN A 29 5.623 -27.445 4.482 1.00 41.25 H new ATOM 0 HE22 GLN A 29 4.038 -27.630 3.725 1.00 41.25 H new ATOM 430 N HIS A 30 7.329 -28.531 -1.693 1.00 71.42 N ATOM 431 CA HIS A 30 7.643 -28.646 -3.111 1.00 42.33 C ATOM 432 C HIS A 30 6.864 -27.616 -3.907 1.00 72.03 C ATOM 433 O HIS A 30 5.793 -27.178 -3.483 1.00 21.01 O ATOM 434 CB HIS A 30 7.360 -30.067 -3.623 1.00 50.11 C ATOM 435 CG HIS A 30 6.088 -30.669 -3.104 1.00 63.33 C ATOM 436 ND1 HIS A 30 4.898 -30.656 -3.793 1.00 62.20 N ATOM 437 CD2 HIS A 30 5.843 -31.338 -1.956 1.00 60.32 C ATOM 438 CE1 HIS A 30 3.979 -31.294 -3.092 1.00 74.33 C ATOM 439 NE2 HIS A 30 4.529 -31.719 -1.970 1.00 40.22 N ATOM 0 H HIS A 30 6.359 -28.283 -1.496 1.00 71.42 H new ATOM 0 HA HIS A 30 8.707 -28.452 -3.245 1.00 42.33 H new ATOM 0 HB2 HIS A 30 7.321 -30.047 -4.712 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.193 -30.713 -3.346 1.00 50.11 H new ATOM 0 HD2 HIS A 30 6.556 -31.536 -1.169 1.00 60.32 H new ATOM 0 HE1 HIS A 30 2.951 -31.443 -3.387 1.00 74.33 H new ATOM 0 HE2 HIS A 30 4.054 -32.244 -1.236 1.00 40.22 H new ATOM 448 N SER A 31 7.418 -27.230 -5.048 1.00 35.33 N ATOM 449 CA SER A 31 6.841 -26.198 -5.881 1.00 44.32 C ATOM 450 C SER A 31 7.631 -26.113 -7.180 1.00 41.34 C ATOM 451 O SER A 31 8.851 -26.347 -7.198 1.00 42.53 O ATOM 452 CB SER A 31 6.854 -24.845 -5.153 1.00 53.22 C ATOM 453 OG SER A 31 6.125 -23.866 -5.872 1.00 51.33 O ATOM 0 H SER A 31 8.281 -27.628 -5.418 1.00 35.33 H new ATOM 0 HA SER A 31 5.803 -26.448 -6.101 1.00 44.32 H new ATOM 0 HB2 SER A 31 6.426 -24.961 -4.157 1.00 53.22 H new ATOM 0 HB3 SER A 31 7.883 -24.511 -5.021 1.00 53.22 H new ATOM 0 HG SER A 31 6.149 -23.016 -5.384 1.00 51.33 H new ATOM 459 N LEU A 32 6.932 -25.798 -8.258 1.00 3.13 N ATOM 460 CA LEU A 32 7.534 -25.706 -9.577 1.00 2.12 C ATOM 461 C LEU A 32 7.774 -24.234 -9.918 1.00 23.13 C ATOM 462 O LEU A 32 6.824 -23.458 -10.046 1.00 0.03 O ATOM 463 CB LEU A 32 6.608 -26.376 -10.607 1.00 20.23 C ATOM 464 CG LEU A 32 7.291 -27.362 -11.569 1.00 74.50 C ATOM 465 CD1 LEU A 32 6.286 -27.928 -12.572 1.00 31.30 C ATOM 466 CD2 LEU A 32 8.459 -26.693 -12.282 1.00 54.31 C ATOM 0 H LEU A 32 5.932 -25.599 -8.243 1.00 3.13 H new ATOM 0 HA LEU A 32 8.493 -26.223 -9.594 1.00 2.12 H new ATOM 0 HB2 LEU A 32 5.820 -26.905 -10.071 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.125 -25.597 -11.196 1.00 20.23 H new ATOM 0 HG LEU A 32 7.683 -28.194 -10.985 1.00 74.50 H new ATOM 0 HD11 LEU A 32 6.792 -28.623 -13.242 1.00 31.30 H new ATOM 0 HD12 LEU A 32 5.494 -28.452 -12.037 1.00 31.30 H new ATOM 0 HD13 LEU A 32 5.854 -27.113 -13.153 1.00 31.30 H new ATOM 0 HD21 LEU A 32 8.929 -27.407 -12.958 1.00 54.31 H new ATOM 0 HD22 LEU A 32 8.096 -25.838 -12.852 1.00 54.31 H new ATOM 0 HD23 LEU A 32 9.189 -26.355 -11.546 1.00 54.31 H new ATOM 478 N TRP A 33 9.041 -23.855 -10.061 1.00 3.12 N ATOM 479 CA TRP A 33 9.412 -22.451 -10.234 1.00 32.24 C ATOM 480 C TRP A 33 10.028 -22.228 -11.621 1.00 54.31 C ATOM 481 O TRP A 33 10.876 -23.008 -12.058 1.00 25.10 O ATOM 482 CB TRP A 33 10.401 -22.042 -9.133 1.00 63.34 C ATOM 483 CG TRP A 33 10.433 -20.566 -8.861 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.377 -19.672 -9.272 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.468 -19.816 -8.111 1.00 60.41 C ATOM 486 NE1 TRP A 33 11.064 -18.417 -8.817 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.895 -18.477 -8.106 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.283 -20.148 -7.445 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.185 -17.469 -7.459 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.577 -19.148 -6.803 1.00 3.41 C ATOM 491 CH2 TRP A 33 8.030 -17.822 -6.816 1.00 1.12 C ATOM 0 H TRP A 33 9.830 -24.501 -10.061 1.00 3.12 H new ATOM 0 HA TRP A 33 8.518 -21.832 -10.156 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.142 -22.565 -8.213 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.401 -22.371 -9.416 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.244 -19.916 -9.868 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.614 -17.574 -8.982 1.00 2.11 H new ATOM 0 HE3 TRP A 33 7.926 -21.167 -7.433 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.533 -16.447 -7.464 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.662 -19.392 -6.283 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.455 -17.062 -6.307 1.00 1.12 H new ATOM 502 N PRO A 34 9.606 -21.166 -12.336 1.00 25.13 N ATOM 503 CA PRO A 34 10.073 -20.893 -13.699 1.00 42.25 C ATOM 504 C PRO A 34 11.419 -20.163 -13.746 1.00 14.23 C ATOM 505 O PRO A 34 11.788 -19.444 -12.815 1.00 50.31 O ATOM 506 CB PRO A 34 8.958 -20.000 -14.251 1.00 31.40 C ATOM 507 CG PRO A 34 8.506 -19.217 -13.063 1.00 22.21 C ATOM 508 CD PRO A 34 8.631 -20.148 -11.879 1.00 51.42 C ATOM 0 HA PRO A 34 10.249 -21.809 -14.263 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.324 -19.348 -15.044 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.145 -20.591 -14.674 1.00 31.40 H new ATOM 0 HG2 PRO A 34 9.120 -18.327 -12.926 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.477 -18.879 -13.187 1.00 22.21 H new ATOM 0 HD2 PRO A 34 8.986 -19.623 -10.992 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.673 -20.599 -11.621 1.00 51.42 H new ATOM 516 N THR A 35 12.131 -20.345 -14.858 1.00 20.31 N ATOM 517 CA THR A 35 13.408 -19.677 -15.103 1.00 14.53 C ATOM 518 C THR A 35 13.236 -18.160 -15.152 1.00 24.53 C ATOM 519 O THR A 35 14.188 -17.403 -14.957 1.00 70.21 O ATOM 520 CB THR A 35 14.012 -20.157 -16.441 1.00 2.34 C ATOM 521 OG1 THR A 35 12.976 -20.219 -17.434 1.00 13.41 O ATOM 522 CG2 THR A 35 14.674 -21.521 -16.301 1.00 20.12 C ATOM 0 H THR A 35 11.837 -20.961 -15.616 1.00 20.31 H new ATOM 0 HA THR A 35 14.077 -19.931 -14.281 1.00 14.53 H new ATOM 0 HB THR A 35 14.780 -19.445 -16.744 1.00 2.34 H new ATOM 0 HG1 THR A 35 12.621 -21.131 -17.480 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.087 -21.825 -17.263 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.475 -21.463 -15.564 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.934 -22.253 -15.976 1.00 20.12 H new ATOM 530 N PHE A 36 12.003 -17.734 -15.411 1.00 54.32 N ATOM 531 CA PHE A 36 11.670 -16.321 -15.563 1.00 23.33 C ATOM 532 C PHE A 36 11.517 -15.639 -14.200 1.00 20.31 C ATOM 533 O PHE A 36 11.119 -14.475 -14.120 1.00 11.01 O ATOM 534 CB PHE A 36 10.376 -16.189 -16.381 1.00 71.31 C ATOM 535 CG PHE A 36 10.355 -17.083 -17.596 1.00 0.31 C ATOM 536 CD1 PHE A 36 11.262 -16.896 -18.627 1.00 72.31 C ATOM 537 CD2 PHE A 36 9.437 -18.117 -17.697 1.00 21.12 C ATOM 538 CE1 PHE A 36 11.250 -17.720 -19.737 1.00 4.13 C ATOM 539 CE2 PHE A 36 9.420 -18.943 -18.804 1.00 35.02 C ATOM 540 CZ PHE A 36 10.329 -18.745 -19.825 1.00 61.34 C ATOM 0 H PHE A 36 11.205 -18.360 -15.522 1.00 54.32 H new ATOM 0 HA PHE A 36 12.484 -15.823 -16.089 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.524 -16.429 -15.745 1.00 71.31 H new ATOM 0 HB3 PHE A 36 10.256 -15.153 -16.697 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.986 -16.098 -18.563 1.00 72.31 H new ATOM 0 HD2 PHE A 36 8.726 -18.279 -16.900 1.00 21.12 H new ATOM 0 HE1 PHE A 36 11.961 -17.562 -20.535 1.00 4.13 H new ATOM 0 HE2 PHE A 36 8.697 -19.742 -18.871 1.00 35.02 H new ATOM 0 HZ PHE A 36 10.319 -19.391 -20.691 1.00 61.34 H new ATOM 550 N ALA A 37 11.835 -16.372 -13.133 1.00 31.31 N ATOM 551 CA ALA A 37 11.778 -15.842 -11.776 1.00 2.32 C ATOM 552 C ALA A 37 12.935 -16.391 -10.949 1.00 65.11 C ATOM 553 O ALA A 37 13.449 -17.477 -11.233 1.00 71.31 O ATOM 554 CB ALA A 37 10.441 -16.186 -11.125 1.00 32.12 C ATOM 0 H ALA A 37 12.138 -17.345 -13.187 1.00 31.31 H new ATOM 0 HA ALA A 37 11.867 -14.757 -11.820 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.415 -15.783 -10.113 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.630 -15.752 -11.709 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.322 -17.269 -11.088 1.00 32.12 H new ATOM 560 N ASP A 38 13.350 -15.640 -9.934 1.00 62.40 N ATOM 561 CA ASP A 38 14.441 -16.064 -9.055 1.00 71.51 C ATOM 562 C ASP A 38 13.923 -16.970 -7.945 1.00 32.04 C ATOM 563 O ASP A 38 12.774 -16.848 -7.523 1.00 55.21 O ATOM 564 CB ASP A 38 15.165 -14.854 -8.444 1.00 73.44 C ATOM 565 CG ASP A 38 16.239 -14.288 -9.355 1.00 11.53 C ATOM 566 OD1 ASP A 38 17.351 -14.856 -9.385 1.00 71.03 O ATOM 567 OD2 ASP A 38 15.986 -13.271 -10.036 1.00 12.15 O ATOM 0 H ASP A 38 12.948 -14.733 -9.697 1.00 62.40 H new ATOM 0 HA ASP A 38 15.152 -16.623 -9.664 1.00 71.51 H new ATOM 0 HB2 ASP A 38 14.436 -14.075 -8.222 1.00 73.44 H new ATOM 0 HB3 ASP A 38 15.617 -15.147 -7.496 1.00 73.44 H new ATOM 572 N VAL A 39 14.788 -17.870 -7.482 1.00 54.22 N ATOM 573 CA VAL A 39 14.450 -18.804 -6.412 1.00 43.22 C ATOM 574 C VAL A 39 14.256 -18.055 -5.091 1.00 15.13 C ATOM 575 O VAL A 39 15.180 -17.391 -4.615 1.00 15.20 O ATOM 576 CB VAL A 39 15.556 -19.879 -6.240 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.191 -20.880 -5.141 1.00 4.21 C ATOM 578 CG2 VAL A 39 15.816 -20.594 -7.565 1.00 12.12 C ATOM 0 H VAL A 39 15.739 -17.972 -7.837 1.00 54.22 H new ATOM 0 HA VAL A 39 13.519 -19.301 -6.686 1.00 43.22 H new ATOM 0 HB VAL A 39 16.473 -19.375 -5.935 1.00 24.11 H new ATOM 0 HG11 VAL A 39 15.985 -21.620 -5.045 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.069 -20.353 -4.195 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.258 -21.381 -5.400 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.594 -21.345 -7.427 1.00 12.12 H new ATOM 0 HG22 VAL A 39 14.900 -21.079 -7.903 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.139 -19.869 -8.312 1.00 12.12 H new ATOM 588 N PRO A 40 13.053 -18.143 -4.490 1.00 15.15 N ATOM 589 CA PRO A 40 12.745 -17.444 -3.236 1.00 14.42 C ATOM 590 C PRO A 40 13.589 -17.956 -2.066 1.00 75.04 C ATOM 591 O PRO A 40 13.733 -19.170 -1.872 1.00 54.23 O ATOM 592 CB PRO A 40 11.253 -17.741 -3.014 1.00 2.52 C ATOM 593 CG PRO A 40 10.990 -18.987 -3.790 1.00 3.34 C ATOM 594 CD PRO A 40 11.902 -18.927 -4.983 1.00 13.40 C ATOM 0 HA PRO A 40 12.967 -16.378 -3.294 1.00 14.42 H new ATOM 0 HB2 PRO A 40 11.031 -17.880 -1.956 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.630 -16.918 -3.365 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.192 -19.873 -3.188 1.00 3.34 H new ATOM 0 HG3 PRO A 40 9.946 -19.043 -4.098 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.203 -19.922 -5.310 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.421 -18.444 -5.834 1.00 13.40 H new ATOM 602 N ALA A 41 14.141 -17.024 -1.291 1.00 33.41 N ATOM 603 CA ALA A 41 14.959 -17.363 -0.134 1.00 52.11 C ATOM 604 C ALA A 41 14.185 -18.272 0.816 1.00 43.14 C ATOM 605 O ALA A 41 13.061 -17.955 1.219 1.00 23.12 O ATOM 606 CB ALA A 41 15.410 -16.096 0.587 1.00 52.40 C ATOM 0 H ALA A 41 14.034 -16.022 -1.447 1.00 33.41 H new ATOM 0 HA ALA A 41 15.844 -17.898 -0.479 1.00 52.11 H new ATOM 0 HB1 ALA A 41 16.020 -16.366 1.449 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.996 -15.479 -0.094 1.00 52.40 H new ATOM 0 HB3 ALA A 41 14.536 -15.537 0.922 1.00 52.40 H new ATOM 612 N GLY A 42 14.798 -19.390 1.181 1.00 10.21 N ATOM 613 CA GLY A 42 14.130 -20.385 1.997 1.00 25.41 C ATOM 614 C GLY A 42 13.822 -21.642 1.208 1.00 61.12 C ATOM 615 O GLY A 42 13.561 -22.698 1.786 1.00 34.40 O ATOM 0 H GLY A 42 15.756 -19.627 0.923 1.00 10.21 H new ATOM 0 HA2 GLY A 42 14.758 -20.636 2.851 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.204 -19.968 2.394 1.00 25.41 H new ATOM 619 N TRP A 43 13.841 -21.525 -0.118 1.00 42.44 N ATOM 620 CA TRP A 43 13.656 -22.674 -1.005 1.00 35.33 C ATOM 621 C TRP A 43 14.964 -22.975 -1.731 1.00 5.14 C ATOM 622 O TRP A 43 15.719 -22.056 -2.057 1.00 44.43 O ATOM 623 CB TRP A 43 12.551 -22.385 -2.032 1.00 0.31 C ATOM 624 CG TRP A 43 11.198 -22.147 -1.424 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.770 -21.014 -0.788 1.00 10.04 C ATOM 626 CD2 TRP A 43 10.091 -23.056 -1.415 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.470 -21.171 -0.372 1.00 32.12 N ATOM 628 CE2 TRP A 43 9.030 -22.414 -0.749 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.895 -24.351 -1.902 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.793 -23.021 -0.561 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.665 -24.953 -1.716 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.628 -24.288 -1.050 1.00 1.41 C ATOM 0 H TRP A 43 13.984 -20.640 -0.605 1.00 42.44 H new ATOM 0 HA TRP A 43 13.362 -23.537 -0.407 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.834 -21.510 -2.618 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.484 -23.224 -2.724 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.366 -20.127 -0.635 1.00 10.04 H new ATOM 0 HE1 TRP A 43 8.921 -20.476 0.135 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.690 -24.872 -2.414 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.992 -22.511 -0.048 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.501 -25.953 -2.090 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.678 -24.786 -0.920 1.00 1.41 H new ATOM 643 N ARG A 44 15.246 -24.254 -1.967 1.00 11.32 N ATOM 644 CA ARG A 44 16.440 -24.643 -2.723 1.00 5.43 C ATOM 645 C ARG A 44 16.040 -25.468 -3.937 1.00 3.31 C ATOM 646 O ARG A 44 15.020 -26.161 -3.917 1.00 13.14 O ATOM 647 CB ARG A 44 17.434 -25.422 -1.843 1.00 25.21 C ATOM 648 CG ARG A 44 17.031 -26.862 -1.550 1.00 12.21 C ATOM 649 CD ARG A 44 18.024 -27.543 -0.612 1.00 42.25 C ATOM 650 NE ARG A 44 17.922 -29.008 -0.659 1.00 33.10 N ATOM 651 CZ ARG A 44 18.100 -29.814 0.391 1.00 75.23 C ATOM 652 NH1 ARG A 44 18.302 -29.309 1.601 1.00 51.22 N ATOM 653 NH2 ARG A 44 18.066 -31.131 0.222 1.00 70.20 N ATOM 0 H ARG A 44 14.671 -25.035 -1.650 1.00 11.32 H new ATOM 0 HA ARG A 44 16.941 -23.735 -3.059 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.408 -25.424 -2.333 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.554 -24.893 -0.898 1.00 25.21 H new ATOM 0 HG2 ARG A 44 16.037 -26.879 -1.103 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.970 -27.421 -2.484 1.00 12.21 H new ATOM 0 HD2 ARG A 44 19.037 -27.243 -0.879 1.00 42.25 H new ATOM 0 HD3 ARG A 44 17.849 -27.202 0.408 1.00 42.25 H new ATOM 0 HE ARG A 44 17.700 -29.440 -1.556 1.00 33.10 H new ATOM 0 HH11 ARG A 44 18.322 -28.298 1.735 1.00 51.22 H new ATOM 0 HH12 ARG A 44 18.437 -29.932 2.397 1.00 51.22 H new ATOM 0 HH21 ARG A 44 17.905 -31.522 -0.706 1.00 70.20 H new ATOM 0 HH22 ARG A 44 18.201 -31.751 1.020 1.00 70.20 H new ATOM 667 N VAL A 45 16.841 -25.381 -4.991 1.00 33.52 N ATOM 668 CA VAL A 45 16.564 -26.083 -6.235 1.00 3.11 C ATOM 669 C VAL A 45 16.985 -27.546 -6.125 1.00 0.20 C ATOM 670 O VAL A 45 18.163 -27.841 -5.913 1.00 14.01 O ATOM 671 CB VAL A 45 17.319 -25.442 -7.426 1.00 42.52 C ATOM 672 CG1 VAL A 45 16.923 -26.122 -8.736 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.066 -23.939 -7.498 1.00 40.23 C ATOM 0 H VAL A 45 17.696 -24.825 -5.007 1.00 33.52 H new ATOM 0 HA VAL A 45 15.491 -26.013 -6.413 1.00 3.11 H new ATOM 0 HB VAL A 45 18.387 -25.590 -7.267 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.462 -25.660 -9.563 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.174 -27.182 -8.686 1.00 31.31 H new ATOM 0 HG13 VAL A 45 15.850 -26.010 -8.894 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.610 -23.519 -8.344 1.00 40.23 H new ATOM 0 HG22 VAL A 45 15.999 -23.755 -7.625 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.408 -23.468 -6.577 1.00 40.23 H new ATOM 683 N VAL A 46 16.031 -28.454 -6.265 1.00 33.24 N ATOM 684 CA VAL A 46 16.327 -29.884 -6.250 1.00 13.35 C ATOM 685 C VAL A 46 16.490 -30.393 -7.674 1.00 21.32 C ATOM 686 O VAL A 46 17.310 -31.275 -7.948 1.00 22.43 O ATOM 687 CB VAL A 46 15.219 -30.690 -5.530 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.886 -30.031 -4.209 1.00 54.42 C ATOM 689 CG2 VAL A 46 13.963 -30.828 -6.389 1.00 11.10 C ATOM 0 H VAL A 46 15.044 -28.229 -6.390 1.00 33.24 H new ATOM 0 HA VAL A 46 17.256 -30.026 -5.699 1.00 13.35 H new ATOM 0 HB VAL A 46 15.598 -31.696 -5.351 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.106 -30.601 -3.705 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.777 -30.002 -3.582 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.535 -29.015 -4.388 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.211 -31.400 -5.845 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.569 -29.838 -6.619 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.211 -31.344 -7.316 1.00 11.10 H new ATOM 699 N PHE A 47 15.712 -29.815 -8.583 1.00 63.21 N ATOM 700 CA PHE A 47 15.747 -30.205 -9.988 1.00 72.55 C ATOM 701 C PHE A 47 16.003 -28.969 -10.834 1.00 11.21 C ATOM 702 O PHE A 47 15.171 -28.071 -10.865 1.00 10.30 O ATOM 703 CB PHE A 47 14.410 -30.858 -10.380 1.00 21.25 C ATOM 704 CG PHE A 47 14.488 -31.774 -11.579 1.00 31.24 C ATOM 705 CD1 PHE A 47 14.717 -31.273 -12.850 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.332 -33.143 -11.426 1.00 35.11 C ATOM 707 CE1 PHE A 47 14.787 -32.120 -13.940 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.402 -33.995 -12.512 1.00 61.52 C ATOM 709 CZ PHE A 47 14.631 -33.482 -13.770 1.00 51.14 C ATOM 0 H PHE A 47 15.047 -29.072 -8.371 1.00 63.21 H new ATOM 0 HA PHE A 47 16.545 -30.928 -10.155 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.034 -31.426 -9.529 1.00 21.25 H new ATOM 0 HB3 PHE A 47 13.683 -30.072 -10.585 1.00 21.25 H new ATOM 0 HD1 PHE A 47 14.842 -30.210 -12.991 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.153 -33.550 -10.442 1.00 35.11 H new ATOM 0 HE1 PHE A 47 14.964 -31.716 -14.926 1.00 40.53 H new ATOM 0 HE2 PHE A 47 14.278 -35.059 -12.375 1.00 61.52 H new ATOM 0 HZ PHE A 47 14.688 -34.144 -14.622 1.00 51.14 H new ATOM 719 N GLY A 48 17.161 -28.919 -11.487 1.00 65.51 N ATOM 720 CA GLY A 48 17.538 -27.756 -12.281 1.00 3.32 C ATOM 721 C GLY A 48 16.634 -27.528 -13.482 1.00 73.14 C ATOM 722 O GLY A 48 15.697 -28.294 -13.716 1.00 32.53 O ATOM 0 H GLY A 48 17.852 -29.669 -11.481 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.518 -26.870 -11.647 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.565 -27.878 -12.626 1.00 3.32 H new ATOM 726 N GLU A 49 16.947 -26.490 -14.258 1.00 43.12 N ATOM 727 CA GLU A 49 16.134 -26.092 -15.405 1.00 43.14 C ATOM 728 C GLU A 49 15.944 -27.267 -16.370 1.00 60.45 C ATOM 729 O GLU A 49 16.918 -27.807 -16.909 1.00 2.22 O ATOM 730 CB GLU A 49 16.778 -24.905 -16.152 1.00 51.44 C ATOM 731 CG GLU A 49 17.121 -23.697 -15.279 1.00 44.04 C ATOM 732 CD GLU A 49 18.447 -23.832 -14.541 1.00 14.21 C ATOM 733 OE1 GLU A 49 19.492 -23.466 -15.121 1.00 54.24 O ATOM 734 OE2 GLU A 49 18.451 -24.299 -13.382 1.00 63.23 O ATOM 0 H GLU A 49 17.768 -25.904 -14.109 1.00 43.12 H new ATOM 0 HA GLU A 49 15.159 -25.782 -15.028 1.00 43.14 H new ATOM 0 HB2 GLU A 49 17.690 -25.253 -16.638 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.100 -24.582 -16.942 1.00 51.44 H new ATOM 0 HG2 GLU A 49 17.153 -22.805 -15.905 1.00 44.04 H new ATOM 0 HG3 GLU A 49 16.324 -23.548 -14.551 1.00 44.04 H new ATOM 741 N ALA A 50 14.692 -27.664 -16.575 1.00 15.04 N ATOM 742 CA ALA A 50 14.354 -28.787 -17.444 1.00 15.21 C ATOM 743 C ALA A 50 12.952 -28.616 -18.014 1.00 3.12 C ATOM 744 O ALA A 50 12.195 -27.752 -17.564 1.00 24.11 O ATOM 745 CB ALA A 50 14.460 -30.100 -16.683 1.00 15.15 C ATOM 0 H ALA A 50 13.883 -27.217 -16.144 1.00 15.04 H new ATOM 0 HA ALA A 50 15.064 -28.808 -18.271 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.205 -30.927 -17.346 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.479 -30.228 -16.319 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.772 -30.087 -15.838 1.00 15.15 H new ATOM 751 N SER A 51 12.628 -29.418 -19.023 1.00 24.24 N ATOM 752 CA SER A 51 11.312 -29.388 -19.650 1.00 52.43 C ATOM 753 C SER A 51 10.216 -29.705 -18.626 1.00 62.51 C ATOM 754 O SER A 51 10.466 -30.376 -17.615 1.00 55.12 O ATOM 755 CB SER A 51 11.261 -30.385 -20.812 1.00 22.31 C ATOM 756 OG SER A 51 10.021 -30.322 -21.491 1.00 22.35 O ATOM 0 H SER A 51 13.266 -30.103 -19.427 1.00 24.24 H new ATOM 0 HA SER A 51 11.136 -28.385 -20.038 1.00 52.43 H new ATOM 0 HB2 SER A 51 12.071 -30.174 -21.510 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.420 -31.395 -20.434 1.00 22.31 H new ATOM 0 HG SER A 51 10.018 -30.968 -22.228 1.00 22.35 H new ATOM 762 N ARG A 52 9.002 -29.234 -18.907 1.00 22.34 N ATOM 763 CA ARG A 52 7.877 -29.356 -17.979 1.00 33.32 C ATOM 764 C ARG A 52 7.675 -30.804 -17.534 1.00 54.14 C ATOM 765 O ARG A 52 7.575 -31.079 -16.340 1.00 52.31 O ATOM 766 CB ARG A 52 6.593 -28.831 -18.633 1.00 3.52 C ATOM 767 CG ARG A 52 5.403 -28.716 -17.680 1.00 42.23 C ATOM 768 CD ARG A 52 5.665 -27.694 -16.581 1.00 23.53 C ATOM 769 NE ARG A 52 4.458 -27.365 -15.815 1.00 22.00 N ATOM 770 CZ ARG A 52 3.567 -26.439 -16.190 1.00 21.21 C ATOM 771 NH1 ARG A 52 3.653 -25.870 -17.385 1.00 61.40 N ATOM 772 NH2 ARG A 52 2.573 -26.103 -15.378 1.00 1.50 N ATOM 0 H ARG A 52 8.770 -28.759 -19.780 1.00 22.34 H new ATOM 0 HA ARG A 52 8.107 -28.758 -17.097 1.00 33.32 H new ATOM 0 HB2 ARG A 52 6.794 -27.850 -19.065 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.322 -29.492 -19.456 1.00 3.52 H new ATOM 0 HG2 ARG A 52 4.513 -28.429 -18.240 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.198 -29.689 -17.233 1.00 42.23 H new ATOM 0 HD2 ARG A 52 6.426 -28.082 -15.904 1.00 23.53 H new ATOM 0 HD3 ARG A 52 6.068 -26.784 -17.025 1.00 23.53 H new ATOM 0 HE ARG A 52 4.288 -27.871 -14.946 1.00 22.00 H new ATOM 0 HH11 ARG A 52 4.401 -26.137 -18.024 1.00 61.40 H new ATOM 0 HH12 ARG A 52 2.971 -25.165 -17.665 1.00 61.40 H new ATOM 0 HH21 ARG A 52 2.486 -26.551 -14.466 1.00 1.50 H new ATOM 0 HH22 ARG A 52 1.895 -25.397 -15.666 1.00 1.50 H new ATOM 786 N ALA A 53 7.632 -31.720 -18.499 1.00 30.50 N ATOM 787 CA ALA A 53 7.385 -33.138 -18.221 1.00 22.15 C ATOM 788 C ALA A 53 8.387 -33.698 -17.212 1.00 62.54 C ATOM 789 O ALA A 53 8.039 -34.526 -16.368 1.00 54.12 O ATOM 790 CB ALA A 53 7.435 -33.943 -19.514 1.00 32.44 C ATOM 0 H ALA A 53 7.766 -31.506 -19.487 1.00 30.50 H new ATOM 0 HA ALA A 53 6.391 -33.222 -17.783 1.00 22.15 H new ATOM 0 HB1 ALA A 53 7.250 -34.995 -19.295 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.672 -33.576 -20.201 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.418 -33.835 -19.972 1.00 32.44 H new ATOM 796 N SER A 54 9.630 -33.238 -17.303 1.00 73.43 N ATOM 797 CA SER A 54 10.687 -33.685 -16.406 1.00 14.52 C ATOM 798 C SER A 54 10.410 -33.198 -14.983 1.00 44.42 C ATOM 799 O SER A 54 10.441 -33.974 -14.015 1.00 24.13 O ATOM 800 CB SER A 54 12.038 -33.158 -16.904 1.00 35.32 C ATOM 801 OG SER A 54 12.226 -33.473 -18.276 1.00 32.13 O ATOM 0 H SER A 54 9.931 -32.551 -17.994 1.00 73.43 H new ATOM 0 HA SER A 54 10.716 -34.775 -16.395 1.00 14.52 H new ATOM 0 HB2 SER A 54 12.086 -32.078 -16.764 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.844 -33.593 -16.312 1.00 35.32 H new ATOM 0 HG SER A 54 13.093 -33.127 -18.575 1.00 32.13 H new ATOM 807 N CYS A 55 10.110 -31.907 -14.877 1.00 64.42 N ATOM 808 CA CYS A 55 9.803 -31.283 -13.602 1.00 0.12 C ATOM 809 C CYS A 55 8.591 -31.958 -12.959 1.00 61.34 C ATOM 810 O CYS A 55 8.633 -32.336 -11.788 1.00 2.11 O ATOM 811 CB CYS A 55 9.535 -29.791 -13.811 1.00 24.25 C ATOM 812 SG CYS A 55 10.833 -28.941 -14.738 1.00 34.22 S ATOM 0 H CYS A 55 10.074 -31.269 -15.672 1.00 64.42 H new ATOM 0 HA CYS A 55 10.655 -31.400 -12.933 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.588 -29.671 -14.337 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.422 -29.312 -12.839 1.00 24.25 H new ATOM 0 HG CYS A 55 10.857 -29.386 -15.959 1.00 34.22 H new ATOM 818 N VAL A 56 7.524 -32.127 -13.745 1.00 30.54 N ATOM 819 CA VAL A 56 6.300 -32.763 -13.266 1.00 40.14 C ATOM 820 C VAL A 56 6.580 -34.192 -12.810 1.00 14.44 C ATOM 821 O VAL A 56 6.061 -34.644 -11.788 1.00 25.45 O ATOM 822 CB VAL A 56 5.201 -32.776 -14.360 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.941 -33.483 -13.862 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.882 -31.353 -14.814 1.00 22.04 C ATOM 0 H VAL A 56 7.486 -31.830 -14.720 1.00 30.54 H new ATOM 0 HA VAL A 56 5.940 -32.177 -12.421 1.00 40.14 H new ATOM 0 HB VAL A 56 5.580 -33.333 -15.217 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.186 -33.478 -14.648 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.182 -34.512 -13.597 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.555 -32.963 -12.985 1.00 63.11 H new ATOM 0 HG21 VAL A 56 4.109 -31.381 -15.582 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.528 -30.770 -13.963 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.781 -30.891 -15.221 1.00 22.04 H new ATOM 834 N GLU A 57 7.416 -34.895 -13.573 1.00 20.53 N ATOM 835 CA GLU A 57 7.779 -36.267 -13.240 1.00 63.13 C ATOM 836 C GLU A 57 8.444 -36.317 -11.869 1.00 50.11 C ATOM 837 O GLU A 57 8.089 -37.147 -11.027 1.00 23.30 O ATOM 838 CB GLU A 57 8.723 -36.858 -14.298 1.00 41.24 C ATOM 839 CG GLU A 57 8.973 -38.353 -14.114 1.00 22.23 C ATOM 840 CD GLU A 57 10.075 -38.891 -15.011 1.00 72.21 C ATOM 841 OE1 GLU A 57 9.900 -38.903 -16.248 1.00 62.23 O ATOM 842 OE2 GLU A 57 11.127 -39.308 -14.480 1.00 2.33 O ATOM 0 H GLU A 57 7.852 -34.537 -14.423 1.00 20.53 H new ATOM 0 HA GLU A 57 6.867 -36.863 -13.220 1.00 63.13 H new ATOM 0 HB2 GLU A 57 8.301 -36.686 -15.288 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.676 -36.330 -14.261 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.234 -38.546 -13.073 1.00 22.23 H new ATOM 0 HG3 GLU A 57 8.050 -38.897 -14.317 1.00 22.23 H new ATOM 849 N TYR A 58 9.401 -35.416 -11.638 1.00 31.40 N ATOM 850 CA TYR A 58 10.101 -35.381 -10.357 1.00 21.01 C ATOM 851 C TYR A 58 9.141 -35.033 -9.219 1.00 34.14 C ATOM 852 O TYR A 58 9.195 -35.645 -8.152 1.00 14.54 O ATOM 853 CB TYR A 58 11.272 -34.393 -10.367 1.00 21.12 C ATOM 854 CG TYR A 58 12.086 -34.463 -9.085 1.00 75.13 C ATOM 855 CD1 TYR A 58 13.123 -35.380 -8.944 1.00 72.45 C ATOM 856 CD2 TYR A 58 11.789 -33.642 -8.004 1.00 60.21 C ATOM 857 CE1 TYR A 58 13.840 -35.471 -7.768 1.00 61.43 C ATOM 858 CE2 TYR A 58 12.495 -33.735 -6.823 1.00 50.22 C ATOM 859 CZ TYR A 58 13.523 -34.647 -6.711 1.00 32.20 C ATOM 860 OH TYR A 58 14.222 -34.746 -5.529 1.00 3.54 O ATOM 0 H TYR A 58 9.704 -34.712 -12.311 1.00 31.40 H new ATOM 0 HA TYR A 58 10.505 -36.380 -10.193 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.918 -34.605 -11.219 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.891 -33.380 -10.500 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.371 -36.032 -9.769 1.00 72.45 H new ATOM 0 HD2 TYR A 58 10.992 -32.919 -8.090 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.645 -36.185 -7.677 1.00 61.43 H new ATOM 0 HE2 TYR A 58 12.244 -33.096 -5.989 1.00 50.22 H new ATOM 0 HH TYR A 58 13.873 -34.093 -4.887 1.00 3.54 H new ATOM 870 N VAL A 59 8.274 -34.047 -9.445 1.00 73.44 N ATOM 871 CA VAL A 59 7.272 -33.668 -8.448 1.00 43.10 C ATOM 872 C VAL A 59 6.466 -34.893 -8.019 1.00 65.21 C ATOM 873 O VAL A 59 6.206 -35.096 -6.831 1.00 73.20 O ATOM 874 CB VAL A 59 6.305 -32.579 -8.986 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.167 -32.316 -7.997 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.062 -31.286 -9.288 1.00 61.22 C ATOM 0 H VAL A 59 8.244 -33.498 -10.304 1.00 73.44 H new ATOM 0 HA VAL A 59 7.806 -33.256 -7.592 1.00 43.10 H new ATOM 0 HB VAL A 59 5.868 -32.948 -9.914 1.00 52.21 H new ATOM 0 HG11 VAL A 59 4.505 -31.549 -8.399 1.00 2.35 H new ATOM 0 HG12 VAL A 59 4.603 -33.235 -7.838 1.00 2.35 H new ATOM 0 HG13 VAL A 59 5.581 -31.976 -7.048 1.00 2.35 H new ATOM 0 HG21 VAL A 59 6.366 -30.536 -9.664 1.00 61.22 H new ATOM 0 HG22 VAL A 59 7.533 -30.919 -8.376 1.00 61.22 H new ATOM 0 HG23 VAL A 59 7.827 -31.480 -10.040 1.00 61.22 H new