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 162:sc= -0.0746 (180deg=-0.538) USER MOD Single : A 25 ASN : amide:sc= 1.13 K(o=1.1,f=0.38) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 30 HIS : no HD1:sc= -0.131 X(o=-0.13,f=-0.13) USER MOD Single : A 31 SER OG : rot 180:sc= 0.0456 USER MOD Single : A 35 THR OG1 : rot -92:sc= 0.755 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 57:sc= 0.0801 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 8.473 -23.824 -21.511 1.00 22.32 N ATOM 240 CA GLY A 18 9.334 -23.133 -20.580 1.00 55.12 C ATOM 241 C GLY A 18 10.022 -24.105 -19.640 1.00 21.01 C ATOM 242 O GLY A 18 9.364 -24.923 -18.995 1.00 22.31 O ATOM 0 HA2 GLY A 18 10.083 -22.563 -21.129 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.749 -22.418 -20.002 1.00 55.12 H new ATOM 246 N MET A 19 11.345 -24.040 -19.579 1.00 71.05 N ATOM 247 CA MET A 19 12.106 -24.902 -18.680 1.00 33.54 C ATOM 248 C MET A 19 12.031 -24.355 -17.258 1.00 63.41 C ATOM 249 O MET A 19 12.291 -23.171 -17.026 1.00 61.02 O ATOM 250 CB MET A 19 13.567 -25.015 -19.137 1.00 64.03 C ATOM 251 CG MET A 19 13.722 -25.521 -20.566 1.00 15.00 C ATOM 252 SD MET A 19 15.448 -25.681 -21.077 1.00 45.42 S ATOM 253 CE MET A 19 16.024 -26.969 -19.971 1.00 24.42 C ATOM 0 H MET A 19 11.913 -23.403 -20.138 1.00 71.05 H new ATOM 0 HA MET A 19 11.671 -25.901 -18.701 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.042 -24.037 -19.053 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.099 -25.687 -18.463 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.231 -26.490 -20.658 1.00 15.00 H new ATOM 0 HG3 MET A 19 13.210 -24.839 -21.244 1.00 15.00 H new ATOM 0 HE1 MET A 19 16.946 -27.398 -20.362 1.00 24.42 H new ATOM 0 HE2 MET A 19 16.211 -26.545 -18.984 1.00 24.42 H new ATOM 0 HE3 MET A 19 15.266 -27.748 -19.893 1.00 24.42 H new ATOM 263 N PHE A 20 11.657 -25.212 -16.315 1.00 61.25 N ATOM 264 CA PHE A 20 11.489 -24.806 -14.922 1.00 32.04 C ATOM 265 C PHE A 20 12.353 -25.687 -14.018 1.00 71.52 C ATOM 266 O PHE A 20 12.782 -26.767 -14.429 1.00 70.12 O ATOM 267 CB PHE A 20 10.016 -24.925 -14.492 1.00 3.13 C ATOM 268 CG PHE A 20 9.003 -24.387 -15.480 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.170 -23.152 -16.093 1.00 54.41 C ATOM 270 CD2 PHE A 20 7.871 -25.129 -15.786 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.230 -22.673 -16.987 1.00 24.51 C ATOM 272 CE2 PHE A 20 6.930 -24.652 -16.676 1.00 71.41 C ATOM 273 CZ PHE A 20 7.110 -23.424 -17.277 1.00 15.24 C ATOM 0 H PHE A 20 11.463 -26.198 -16.490 1.00 61.25 H new ATOM 0 HA PHE A 20 11.799 -23.765 -14.829 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.794 -25.976 -14.306 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.888 -24.400 -13.545 1.00 3.13 H new ATOM 0 HD1 PHE A 20 10.044 -22.559 -15.869 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.724 -26.093 -15.321 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.373 -21.712 -17.458 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.053 -25.240 -16.902 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.375 -23.051 -17.974 1.00 15.24 H new ATOM 283 N PHE A 21 12.606 -25.231 -12.796 1.00 10.12 N ATOM 284 CA PHE A 21 13.350 -26.019 -11.812 1.00 12.01 C ATOM 285 C PHE A 21 12.450 -26.375 -10.632 1.00 31.14 C ATOM 286 O PHE A 21 11.534 -25.627 -10.295 1.00 62.34 O ATOM 287 CB PHE A 21 14.619 -25.280 -11.331 1.00 11.41 C ATOM 288 CG PHE A 21 14.593 -23.776 -11.473 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.922 -23.182 -12.679 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.258 -22.961 -10.401 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.916 -21.809 -12.816 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.254 -21.584 -10.532 1.00 22.23 C ATOM 293 CZ PHE A 21 14.582 -21.007 -11.742 1.00 73.54 C ATOM 0 H PHE A 21 12.306 -24.316 -12.459 1.00 10.12 H new ATOM 0 HA PHE A 21 13.675 -26.940 -12.297 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.784 -25.525 -10.282 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.474 -25.665 -11.887 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.187 -23.801 -13.524 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.997 -23.407 -9.453 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.173 -21.361 -13.764 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.995 -20.961 -9.689 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.578 -19.932 -11.849 1.00 73.54 H new ATOM 303 N VAL A 22 12.714 -27.522 -10.008 1.00 32.43 N ATOM 304 CA VAL A 22 11.900 -28.008 -8.898 1.00 52.22 C ATOM 305 C VAL A 22 12.616 -27.727 -7.584 1.00 31.51 C ATOM 306 O VAL A 22 13.813 -28.003 -7.457 1.00 75.34 O ATOM 307 CB VAL A 22 11.608 -29.527 -9.027 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.727 -30.017 -7.881 1.00 24.52 C ATOM 309 CG2 VAL A 22 10.964 -29.840 -10.378 1.00 1.01 C ATOM 0 H VAL A 22 13.491 -28.135 -10.255 1.00 32.43 H new ATOM 0 HA VAL A 22 10.945 -27.483 -8.920 1.00 52.22 H new ATOM 0 HB VAL A 22 12.558 -30.058 -8.969 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.539 -31.084 -7.997 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.232 -29.839 -6.932 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.780 -29.478 -7.894 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.767 -30.910 -10.448 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.026 -29.292 -10.470 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.639 -29.542 -11.180 1.00 1.01 H new ATOM 319 N LEU A 23 11.889 -27.153 -6.626 1.00 13.42 N ATOM 320 CA LEU A 23 12.467 -26.724 -5.350 1.00 60.42 C ATOM 321 C LEU A 23 11.834 -27.480 -4.188 1.00 65.53 C ATOM 322 O LEU A 23 10.781 -28.105 -4.339 1.00 63.14 O ATOM 323 CB LEU A 23 12.259 -25.213 -5.123 1.00 73.02 C ATOM 324 CG LEU A 23 12.949 -24.266 -6.122 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.340 -24.396 -7.510 1.00 65.11 C ATOM 326 CD2 LEU A 23 12.872 -22.822 -5.632 1.00 32.23 C ATOM 0 H LEU A 23 10.889 -26.972 -6.710 1.00 13.42 H new ATOM 0 HA LEU A 23 13.535 -26.940 -5.394 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.188 -25.009 -5.144 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.611 -24.967 -4.121 1.00 73.02 H new ATOM 0 HG LEU A 23 13.999 -24.552 -6.189 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.847 -23.716 -8.195 1.00 65.11 H new ATOM 0 HD12 LEU A 23 12.456 -25.420 -7.864 1.00 65.11 H new ATOM 0 HD13 LEU A 23 11.280 -24.145 -7.467 1.00 65.11 H new ATOM 0 HD21 LEU A 23 13.365 -22.167 -6.351 1.00 32.23 H new ATOM 0 HD22 LEU A 23 11.827 -22.528 -5.530 1.00 32.23 H new ATOM 0 HD23 LEU A 23 13.369 -22.739 -4.665 1.00 32.23 H new ATOM 338 N ILE A 24 12.475 -27.397 -3.026 1.00 4.03 N ATOM 339 CA ILE A 24 11.935 -27.969 -1.799 1.00 14.44 C ATOM 340 C ILE A 24 12.251 -27.059 -0.614 1.00 20.22 C ATOM 341 O ILE A 24 13.229 -26.302 -0.644 1.00 63.42 O ATOM 342 CB ILE A 24 12.507 -29.384 -1.514 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.695 -30.094 -0.417 1.00 51.34 C ATOM 344 CG2 ILE A 24 13.979 -29.302 -1.109 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.304 -31.404 0.034 1.00 72.04 C ATOM 0 H ILE A 24 13.377 -26.935 -2.909 1.00 4.03 H new ATOM 0 HA ILE A 24 10.857 -28.057 -1.933 1.00 14.44 H new ATOM 0 HB ILE A 24 12.430 -29.966 -2.432 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.603 -29.430 0.443 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.686 -30.280 -0.786 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.359 -30.305 -0.914 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.553 -28.847 -1.916 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.075 -28.696 -0.208 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.679 -31.849 0.808 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.371 -32.085 -0.814 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.302 -31.223 0.433 1.00 72.04 H new ATOM 357 N ASN A 25 11.411 -27.121 0.412 1.00 75.55 N ATOM 358 CA ASN A 25 11.673 -26.444 1.673 1.00 14.42 C ATOM 359 C ASN A 25 11.620 -27.478 2.794 1.00 33.01 C ATOM 360 O ASN A 25 10.835 -28.435 2.717 1.00 70.04 O ATOM 361 CB ASN A 25 10.665 -25.307 1.924 1.00 41.24 C ATOM 362 CG ASN A 25 11.342 -24.038 2.429 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.688 -23.159 1.647 1.00 54.42 O ATOM 364 ND2 ASN A 25 11.555 -23.937 3.731 1.00 44.54 N ATOM 0 H ASN A 25 10.533 -27.640 0.392 1.00 75.55 H new ATOM 0 HA ASN A 25 12.661 -25.984 1.638 1.00 14.42 H new ATOM 0 HB2 ASN A 25 10.130 -25.088 1.000 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.923 -25.635 2.652 1.00 41.24 H new ATOM 0 HD21 ASN A 25 12.019 -23.111 4.109 1.00 44.54 H new ATOM 0 HD22 ASN A 25 11.255 -24.685 4.356 1.00 44.54 H new ATOM 371 N ASP A 26 12.433 -27.253 3.827 1.00 0.51 N ATOM 372 CA ASP A 26 12.730 -28.244 4.878 1.00 41.45 C ATOM 373 C ASP A 26 11.501 -29.019 5.363 1.00 23.42 C ATOM 374 O ASP A 26 11.608 -30.193 5.717 1.00 60.33 O ATOM 375 CB ASP A 26 13.415 -27.547 6.058 1.00 15.32 C ATOM 376 CG ASP A 26 14.731 -26.903 5.649 1.00 11.14 C ATOM 377 OD1 ASP A 26 14.705 -25.768 5.122 1.00 61.30 O ATOM 378 OD2 ASP A 26 15.793 -27.535 5.830 1.00 61.45 O ATOM 0 H ASP A 26 12.915 -26.364 3.965 1.00 0.51 H new ATOM 0 HA ASP A 26 13.394 -28.985 4.432 1.00 41.45 H new ATOM 0 HB2 ASP A 26 12.750 -26.786 6.466 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.596 -28.271 6.852 1.00 15.32 H new ATOM 383 N GLU A 27 10.342 -28.380 5.364 1.00 22.54 N ATOM 384 CA GLU A 27 9.089 -29.042 5.744 1.00 61.02 C ATOM 385 C GLU A 27 8.535 -29.883 4.587 1.00 61.13 C ATOM 386 O GLU A 27 7.318 -30.035 4.442 1.00 71.33 O ATOM 387 CB GLU A 27 8.048 -28.010 6.212 1.00 25.02 C ATOM 388 CG GLU A 27 7.908 -26.780 5.318 1.00 4.32 C ATOM 389 CD GLU A 27 8.827 -25.639 5.727 1.00 34.53 C ATOM 390 OE1 GLU A 27 9.976 -25.597 5.251 1.00 24.01 O ATOM 391 OE2 GLU A 27 8.404 -24.779 6.527 1.00 73.21 O ATOM 0 H GLU A 27 10.236 -27.399 5.106 1.00 22.54 H new ATOM 0 HA GLU A 27 9.304 -29.714 6.575 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.078 -28.502 6.282 1.00 25.02 H new ATOM 0 HB3 GLU A 27 8.312 -27.681 7.217 1.00 25.02 H new ATOM 0 HG2 GLU A 27 8.124 -27.061 4.287 1.00 4.32 H new ATOM 0 HG3 GLU A 27 6.875 -26.434 5.345 1.00 4.32 H new ATOM 398 N GLU A 28 9.446 -30.469 3.806 1.00 74.33 N ATOM 399 CA GLU A 28 9.100 -31.308 2.664 1.00 5.20 C ATOM 400 C GLU A 28 8.166 -30.597 1.692 1.00 42.14 C ATOM 401 O GLU A 28 7.404 -31.240 0.964 1.00 30.30 O ATOM 402 CB GLU A 28 8.485 -32.614 3.165 1.00 11.13 C ATOM 403 CG GLU A 28 9.459 -33.442 3.986 1.00 44.12 C ATOM 404 CD GLU A 28 10.632 -33.943 3.161 1.00 45.01 C ATOM 405 OE1 GLU A 28 10.448 -34.887 2.364 1.00 15.51 O ATOM 406 OE2 GLU A 28 11.746 -33.395 3.303 1.00 33.23 O ATOM 0 H GLU A 28 10.451 -30.372 3.952 1.00 74.33 H new ATOM 0 HA GLU A 28 10.012 -31.527 2.109 1.00 5.20 H new ATOM 0 HB2 GLU A 28 7.606 -32.389 3.769 1.00 11.13 H new ATOM 0 HB3 GLU A 28 8.144 -33.201 2.312 1.00 11.13 H new ATOM 0 HG2 GLU A 28 9.832 -32.842 4.816 1.00 44.12 H new ATOM 0 HG3 GLU A 28 8.933 -34.293 4.419 1.00 44.12 H new ATOM 413 N GLN A 29 8.253 -29.271 1.644 1.00 64.21 N ATOM 414 CA GLN A 29 7.426 -28.515 0.711 1.00 51.25 C ATOM 415 C GLN A 29 8.102 -28.492 -0.648 1.00 33.51 C ATOM 416 O GLN A 29 9.174 -27.927 -0.801 1.00 74.21 O ATOM 417 CB GLN A 29 7.176 -27.085 1.212 1.00 71.23 C ATOM 418 CG GLN A 29 6.160 -27.004 2.347 1.00 15.21 C ATOM 419 CD GLN A 29 5.845 -25.574 2.763 1.00 15.23 C ATOM 420 OE1 GLN A 29 6.689 -24.683 2.668 1.00 50.34 O ATOM 421 NE2 GLN A 29 4.623 -25.346 3.224 1.00 41.25 N ATOM 0 H GLN A 29 8.873 -28.708 2.226 1.00 64.21 H new ATOM 0 HA GLN A 29 6.455 -29.004 0.630 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.120 -26.657 1.549 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.828 -26.473 0.380 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.239 -27.498 2.038 1.00 15.21 H new ATOM 0 HG3 GLN A 29 6.542 -27.551 3.209 1.00 15.21 H new ATOM 0 HE21 GLN A 29 3.951 -26.111 3.288 1.00 41.25 H new ATOM 0 HE22 GLN A 29 4.355 -24.406 3.515 1.00 41.25 H new ATOM 430 N HIS A 30 7.455 -29.096 -1.629 1.00 71.42 N ATOM 431 CA HIS A 30 8.004 -29.195 -2.977 1.00 42.33 C ATOM 432 C HIS A 30 7.221 -28.295 -3.919 1.00 72.03 C ATOM 433 O HIS A 30 5.992 -28.246 -3.860 1.00 21.01 O ATOM 434 CB HIS A 30 7.989 -30.659 -3.462 1.00 50.11 C ATOM 435 CG HIS A 30 6.775 -31.433 -3.035 1.00 63.33 C ATOM 436 ND1 HIS A 30 6.774 -32.292 -1.953 1.00 62.20 N ATOM 437 CD2 HIS A 30 5.517 -31.468 -3.538 1.00 60.32 C ATOM 438 CE1 HIS A 30 5.573 -32.817 -1.812 1.00 74.33 C ATOM 439 NE2 HIS A 30 4.790 -32.332 -2.758 1.00 40.22 N ATOM 0 H HIS A 30 6.539 -29.531 -1.519 1.00 71.42 H new ATOM 0 HA HIS A 30 9.042 -28.862 -2.965 1.00 42.33 H new ATOM 0 HB2 HIS A 30 8.050 -30.671 -4.550 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.879 -31.164 -3.087 1.00 50.11 H new ATOM 0 HD2 HIS A 30 5.154 -30.918 -4.394 1.00 60.32 H new ATOM 0 HE1 HIS A 30 5.279 -33.525 -1.051 1.00 74.33 H new ATOM 0 HE2 HIS A 30 3.805 -32.562 -2.888 1.00 40.22 H new ATOM 448 N SER A 31 7.938 -27.591 -4.784 1.00 35.33 N ATOM 449 CA SER A 31 7.348 -26.586 -5.648 1.00 44.32 C ATOM 450 C SER A 31 8.080 -26.563 -6.982 1.00 41.34 C ATOM 451 O SER A 31 9.014 -27.342 -7.202 1.00 42.53 O ATOM 452 CB SER A 31 7.412 -25.208 -4.966 1.00 53.22 C ATOM 453 OG SER A 31 6.778 -24.206 -5.743 1.00 51.33 O ATOM 0 H SER A 31 8.945 -27.703 -4.904 1.00 35.33 H new ATOM 0 HA SER A 31 6.302 -26.831 -5.831 1.00 44.32 H new ATOM 0 HB2 SER A 31 6.936 -25.264 -3.987 1.00 53.22 H new ATOM 0 HB3 SER A 31 8.453 -24.933 -4.798 1.00 53.22 H new ATOM 0 HG SER A 31 6.837 -23.345 -5.278 1.00 51.33 H new ATOM 459 N LEU A 32 7.665 -25.664 -7.857 1.00 3.13 N ATOM 460 CA LEU A 32 8.194 -25.595 -9.209 1.00 2.12 C ATOM 461 C LEU A 32 8.320 -24.131 -9.630 1.00 23.13 C ATOM 462 O LEU A 32 7.316 -23.425 -9.748 1.00 0.03 O ATOM 463 CB LEU A 32 7.258 -26.373 -10.153 1.00 20.23 C ATOM 464 CG LEU A 32 7.926 -27.459 -11.012 1.00 74.50 C ATOM 465 CD1 LEU A 32 6.896 -28.179 -11.880 1.00 31.30 C ATOM 466 CD2 LEU A 32 9.034 -26.858 -11.868 1.00 54.31 C ATOM 0 H LEU A 32 6.954 -24.963 -7.652 1.00 3.13 H new ATOM 0 HA LEU A 32 9.185 -26.047 -9.256 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.476 -26.840 -9.555 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.769 -25.661 -10.817 1.00 20.23 H new ATOM 0 HG LEU A 32 8.372 -28.195 -10.344 1.00 74.50 H new ATOM 0 HD11 LEU A 32 7.394 -28.942 -12.478 1.00 31.30 H new ATOM 0 HD12 LEU A 32 6.147 -28.649 -11.242 1.00 31.30 H new ATOM 0 HD13 LEU A 32 6.411 -27.460 -12.540 1.00 31.30 H new ATOM 0 HD21 LEU A 32 9.495 -27.642 -12.469 1.00 54.31 H new ATOM 0 HD22 LEU A 32 8.614 -26.097 -12.525 1.00 54.31 H new ATOM 0 HD23 LEU A 32 9.787 -26.405 -11.223 1.00 54.31 H new ATOM 478 N TRP A 33 9.549 -23.683 -9.851 1.00 3.12 N ATOM 479 CA TRP A 33 9.823 -22.278 -10.129 1.00 32.24 C ATOM 480 C TRP A 33 10.341 -22.115 -11.559 1.00 54.31 C ATOM 481 O TRP A 33 11.196 -22.886 -12.001 1.00 25.10 O ATOM 482 CB TRP A 33 10.856 -21.751 -9.122 1.00 63.34 C ATOM 483 CG TRP A 33 10.679 -20.302 -8.779 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.460 -19.256 -9.176 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.635 -19.741 -7.970 1.00 60.41 C ATOM 486 NE1 TRP A 33 10.974 -18.082 -8.653 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.853 -18.352 -7.913 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.542 -20.279 -7.287 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.016 -17.493 -7.199 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.712 -19.427 -6.581 1.00 3.41 C ATOM 491 CH2 TRP A 33 7.952 -18.047 -6.541 1.00 1.12 C ATOM 0 H TRP A 33 10.378 -24.277 -9.843 1.00 3.12 H new ATOM 0 HA TRP A 33 8.902 -21.703 -10.030 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.794 -22.342 -8.208 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.856 -21.899 -9.530 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.332 -19.339 -9.808 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.382 -17.158 -8.793 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.348 -21.341 -7.310 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.202 -16.430 -7.167 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.863 -19.833 -6.051 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.285 -17.409 -5.980 1.00 1.12 H new ATOM 502 N PRO A 34 9.825 -21.122 -12.310 1.00 25.13 N ATOM 503 CA PRO A 34 10.227 -20.893 -13.699 1.00 42.25 C ATOM 504 C PRO A 34 11.564 -20.160 -13.814 1.00 14.23 C ATOM 505 O PRO A 34 11.948 -19.394 -12.928 1.00 50.31 O ATOM 506 CB PRO A 34 9.086 -20.025 -14.241 1.00 31.40 C ATOM 507 CG PRO A 34 8.656 -19.227 -13.061 1.00 22.21 C ATOM 508 CD PRO A 34 8.805 -20.144 -11.869 1.00 51.42 C ATOM 0 HA PRO A 34 10.379 -21.825 -14.244 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.423 -19.384 -15.056 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.270 -20.634 -14.631 1.00 31.40 H new ATOM 0 HG2 PRO A 34 9.271 -18.334 -12.947 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.625 -18.892 -13.170 1.00 22.21 H new ATOM 0 HD2 PRO A 34 9.128 -19.600 -10.982 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.863 -20.632 -11.618 1.00 51.42 H new ATOM 516 N THR A 35 12.252 -20.393 -14.930 1.00 20.31 N ATOM 517 CA THR A 35 13.532 -19.745 -15.224 1.00 14.53 C ATOM 518 C THR A 35 13.375 -18.229 -15.312 1.00 24.53 C ATOM 519 O THR A 35 14.334 -17.476 -15.135 1.00 70.21 O ATOM 520 CB THR A 35 14.111 -20.278 -16.559 1.00 2.34 C ATOM 521 OG1 THR A 35 13.052 -20.427 -17.519 1.00 13.41 O ATOM 522 CG2 THR A 35 14.817 -21.616 -16.371 1.00 20.12 C ATOM 0 H THR A 35 11.939 -21.036 -15.657 1.00 20.31 H new ATOM 0 HA THR A 35 14.217 -19.979 -14.409 1.00 14.53 H new ATOM 0 HB THR A 35 14.844 -19.556 -16.918 1.00 2.34 H new ATOM 0 HG1 THR A 35 12.699 -21.340 -17.477 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.210 -21.958 -17.329 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.638 -21.498 -15.663 1.00 20.12 H new ATOM 0 HG23 THR A 35 14.109 -22.350 -15.986 1.00 20.12 H new ATOM 530 N PHE A 36 12.146 -17.796 -15.565 1.00 54.32 N ATOM 531 CA PHE A 36 11.834 -16.386 -15.773 1.00 23.33 C ATOM 532 C PHE A 36 11.667 -15.657 -14.436 1.00 20.31 C ATOM 533 O PHE A 36 11.377 -14.459 -14.399 1.00 11.01 O ATOM 534 CB PHE A 36 10.556 -16.274 -16.617 1.00 71.31 C ATOM 535 CG PHE A 36 10.505 -17.272 -17.755 1.00 0.31 C ATOM 536 CD1 PHE A 36 11.328 -17.132 -18.864 1.00 21.12 C ATOM 537 CD2 PHE A 36 9.646 -18.363 -17.701 1.00 72.31 C ATOM 538 CE1 PHE A 36 11.291 -18.052 -19.895 1.00 35.02 C ATOM 539 CE2 PHE A 36 9.608 -19.288 -18.730 1.00 4.13 C ATOM 540 CZ PHE A 36 10.431 -19.131 -19.828 1.00 61.34 C ATOM 0 H PHE A 36 11.336 -18.413 -15.632 1.00 54.32 H new ATOM 0 HA PHE A 36 12.660 -15.912 -16.302 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.689 -16.422 -15.973 1.00 71.31 H new ATOM 0 HB3 PHE A 36 10.483 -15.265 -17.023 1.00 71.31 H new ATOM 0 HD1 PHE A 36 12.006 -16.293 -18.922 1.00 21.12 H new ATOM 0 HD2 PHE A 36 9.000 -18.491 -16.845 1.00 72.31 H new ATOM 0 HE1 PHE A 36 11.935 -17.927 -20.753 1.00 35.02 H new ATOM 0 HE2 PHE A 36 8.936 -20.131 -18.674 1.00 4.13 H new ATOM 0 HZ PHE A 36 10.402 -19.851 -20.633 1.00 61.34 H new ATOM 550 N ALA A 37 11.857 -16.385 -13.337 1.00 31.31 N ATOM 551 CA ALA A 37 11.743 -15.818 -11.997 1.00 2.32 C ATOM 552 C ALA A 37 12.930 -16.246 -11.141 1.00 65.11 C ATOM 553 O ALA A 37 13.561 -17.269 -11.415 1.00 71.31 O ATOM 554 CB ALA A 37 10.427 -16.240 -11.349 1.00 32.12 C ATOM 0 H ALA A 37 12.093 -17.377 -13.351 1.00 31.31 H new ATOM 0 HA ALA A 37 11.749 -14.731 -12.075 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.358 -15.809 -10.350 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.593 -15.886 -11.955 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.389 -17.327 -11.278 1.00 32.12 H new ATOM 560 N ASP A 38 13.241 -15.457 -10.115 1.00 62.40 N ATOM 561 CA ASP A 38 14.374 -15.745 -9.235 1.00 71.51 C ATOM 562 C ASP A 38 13.923 -16.569 -8.030 1.00 32.04 C ATOM 563 O ASP A 38 12.785 -16.445 -7.571 1.00 55.21 O ATOM 564 CB ASP A 38 15.059 -14.447 -8.774 1.00 73.44 C ATOM 565 CG ASP A 38 14.165 -13.558 -7.923 1.00 11.53 C ATOM 566 OD1 ASP A 38 13.395 -12.758 -8.497 1.00 71.03 O ATOM 567 OD2 ASP A 38 14.249 -13.634 -6.678 1.00 12.15 O ATOM 0 H ASP A 38 12.724 -14.612 -9.871 1.00 62.40 H new ATOM 0 HA ASP A 38 15.100 -16.328 -9.801 1.00 71.51 H new ATOM 0 HB2 ASP A 38 15.954 -14.700 -8.205 1.00 73.44 H new ATOM 0 HB3 ASP A 38 15.386 -13.887 -9.650 1.00 73.44 H new ATOM 572 N VAL A 39 14.833 -17.395 -7.524 1.00 54.22 N ATOM 573 CA VAL A 39 14.529 -18.358 -6.466 1.00 43.22 C ATOM 574 C VAL A 39 14.091 -17.664 -5.167 1.00 15.13 C ATOM 575 O VAL A 39 14.768 -16.748 -4.687 1.00 15.20 O ATOM 576 CB VAL A 39 15.757 -19.260 -6.178 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.453 -20.276 -5.079 1.00 4.21 C ATOM 578 CG2 VAL A 39 16.220 -19.965 -7.455 1.00 12.12 C ATOM 0 H VAL A 39 15.804 -17.417 -7.835 1.00 54.22 H new ATOM 0 HA VAL A 39 13.701 -18.970 -6.823 1.00 43.22 H new ATOM 0 HB VAL A 39 16.566 -18.621 -5.825 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.333 -20.893 -4.900 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.186 -19.751 -4.162 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.622 -20.910 -5.389 1.00 4.21 H new ATOM 0 HG21 VAL A 39 17.082 -20.593 -7.232 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.411 -20.584 -7.843 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.497 -19.221 -8.202 1.00 12.12 H new ATOM 588 N PRO A 40 12.947 -18.089 -4.587 1.00 15.15 N ATOM 589 CA PRO A 40 12.461 -17.560 -3.307 1.00 14.42 C ATOM 590 C PRO A 40 13.350 -17.988 -2.133 1.00 75.04 C ATOM 591 O PRO A 40 13.665 -19.179 -1.968 1.00 54.23 O ATOM 592 CB PRO A 40 11.047 -18.153 -3.181 1.00 2.52 C ATOM 593 CG PRO A 40 11.068 -19.383 -4.026 1.00 3.34 C ATOM 594 CD PRO A 40 12.033 -19.104 -5.147 1.00 13.40 C ATOM 0 HA PRO A 40 12.470 -16.470 -3.281 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.809 -18.390 -2.144 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.291 -17.449 -3.528 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.385 -20.249 -3.445 1.00 3.34 H new ATOM 0 HG3 PRO A 40 10.074 -19.606 -4.414 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.570 -20.004 -5.444 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.519 -18.732 -6.033 1.00 13.40 H new ATOM 602 N ALA A 41 13.755 -17.004 -1.327 1.00 33.41 N ATOM 603 CA ALA A 41 14.650 -17.233 -0.196 1.00 52.11 C ATOM 604 C ALA A 41 14.145 -18.369 0.691 1.00 43.14 C ATOM 605 O ALA A 41 12.987 -18.374 1.114 1.00 23.12 O ATOM 606 CB ALA A 41 14.802 -15.952 0.623 1.00 52.40 C ATOM 0 H ALA A 41 13.472 -16.031 -1.441 1.00 33.41 H new ATOM 0 HA ALA A 41 15.624 -17.523 -0.591 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.471 -16.135 1.464 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.217 -15.165 -0.007 1.00 52.40 H new ATOM 0 HB3 ALA A 41 13.826 -15.641 0.997 1.00 52.40 H new ATOM 612 N GLY A 42 15.026 -19.327 0.959 1.00 10.21 N ATOM 613 CA GLY A 42 14.694 -20.453 1.812 1.00 25.41 C ATOM 614 C GLY A 42 14.407 -21.710 1.014 1.00 61.12 C ATOM 615 O GLY A 42 14.649 -22.820 1.493 1.00 34.40 O ATOM 0 H GLY A 42 15.978 -19.342 0.594 1.00 10.21 H new ATOM 0 HA2 GLY A 42 15.518 -20.641 2.500 1.00 25.41 H new ATOM 0 HA3 GLY A 42 13.824 -20.203 2.419 1.00 25.41 H new ATOM 619 N TRP A 43 13.921 -21.541 -0.215 1.00 42.44 N ATOM 620 CA TRP A 43 13.590 -22.682 -1.067 1.00 35.33 C ATOM 621 C TRP A 43 14.820 -23.114 -1.861 1.00 5.14 C ATOM 622 O TRP A 43 15.429 -22.300 -2.562 1.00 44.43 O ATOM 623 CB TRP A 43 12.434 -22.327 -2.012 1.00 0.31 C ATOM 624 CG TRP A 43 11.138 -22.067 -1.300 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.802 -20.952 -0.584 1.00 10.04 C ATOM 626 CD2 TRP A 43 10.004 -22.941 -1.236 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.533 -21.084 -0.078 1.00 32.12 N ATOM 628 CE2 TRP A 43 9.023 -22.293 -0.465 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.723 -24.211 -1.756 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.785 -22.866 -0.200 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.491 -24.778 -1.491 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.535 -24.104 -0.720 1.00 1.41 C ATOM 0 H TRP A 43 13.749 -20.630 -0.641 1.00 42.44 H new ATOM 0 HA TRP A 43 13.272 -23.512 -0.437 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.706 -21.444 -2.590 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.292 -23.142 -2.722 1.00 0.31 H new ATOM 0 HD1 TRP A 43 11.441 -20.094 -0.438 1.00 10.04 H new ATOM 0 HE1 TRP A 43 9.048 -20.392 0.494 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.454 -24.736 -2.352 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 7.047 -22.351 0.396 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.261 -25.757 -1.885 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.580 -24.573 -0.533 1.00 1.41 H new ATOM 643 N ARG A 44 15.193 -24.387 -1.743 1.00 11.32 N ATOM 644 CA ARG A 44 16.396 -24.894 -2.398 1.00 5.43 C ATOM 645 C ARG A 44 16.032 -25.662 -3.667 1.00 3.31 C ATOM 646 O ARG A 44 15.114 -26.485 -3.663 1.00 13.14 O ATOM 647 CB ARG A 44 17.210 -25.773 -1.431 1.00 25.21 C ATOM 648 CG ARG A 44 16.572 -27.118 -1.081 1.00 12.21 C ATOM 649 CD ARG A 44 17.262 -27.761 0.117 1.00 42.25 C ATOM 650 NE ARG A 44 17.076 -26.967 1.333 1.00 33.10 N ATOM 651 CZ ARG A 44 17.913 -26.963 2.373 1.00 75.23 C ATOM 652 NH1 ARG A 44 19.008 -27.711 2.365 1.00 51.22 N ATOM 653 NH2 ARG A 44 17.645 -26.209 3.426 1.00 70.20 N ATOM 0 H ARG A 44 14.681 -25.084 -1.202 1.00 11.32 H new ATOM 0 HA ARG A 44 17.018 -24.046 -2.685 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.190 -25.957 -1.870 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.374 -25.216 -0.509 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.514 -26.975 -0.861 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.632 -27.786 -1.940 1.00 12.21 H new ATOM 0 HD2 ARG A 44 16.865 -28.764 0.272 1.00 42.25 H new ATOM 0 HD3 ARG A 44 18.327 -27.868 -0.089 1.00 42.25 H new ATOM 0 HE ARG A 44 16.248 -26.375 1.390 1.00 33.10 H new ATOM 0 HH11 ARG A 44 19.219 -28.298 1.558 1.00 51.22 H new ATOM 0 HH12 ARG A 44 19.640 -27.699 3.166 1.00 51.22 H new ATOM 0 HH21 ARG A 44 16.802 -25.634 3.441 1.00 70.20 H new ATOM 0 HH22 ARG A 44 18.281 -26.202 4.223 1.00 70.20 H new ATOM 667 N VAL A 45 16.740 -25.364 -4.754 1.00 33.52 N ATOM 668 CA VAL A 45 16.498 -26.008 -6.042 1.00 3.11 C ATOM 669 C VAL A 45 17.032 -27.437 -6.037 1.00 0.20 C ATOM 670 O VAL A 45 18.242 -27.658 -5.954 1.00 14.01 O ATOM 671 CB VAL A 45 17.154 -25.221 -7.205 1.00 42.52 C ATOM 672 CG1 VAL A 45 16.894 -25.912 -8.542 1.00 31.31 C ATOM 673 CG2 VAL A 45 16.655 -23.777 -7.229 1.00 40.23 C ATOM 0 H VAL A 45 17.492 -24.675 -4.767 1.00 33.52 H new ATOM 0 HA VAL A 45 15.419 -26.022 -6.197 1.00 3.11 H new ATOM 0 HB VAL A 45 18.231 -25.203 -7.040 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.364 -25.342 -9.344 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.312 -26.918 -8.519 1.00 31.31 H new ATOM 0 HG13 VAL A 45 15.820 -25.970 -8.719 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.128 -23.242 -8.053 1.00 40.23 H new ATOM 0 HG22 VAL A 45 15.573 -23.768 -7.364 1.00 40.23 H new ATOM 0 HG23 VAL A 45 16.907 -23.289 -6.287 1.00 40.23 H new ATOM 683 N VAL A 46 16.122 -28.400 -6.121 1.00 33.24 N ATOM 684 CA VAL A 46 16.489 -29.812 -6.120 1.00 13.35 C ATOM 685 C VAL A 46 16.770 -30.285 -7.542 1.00 21.32 C ATOM 686 O VAL A 46 17.686 -31.071 -7.778 1.00 22.43 O ATOM 687 CB VAL A 46 15.374 -30.690 -5.490 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.867 -30.053 -4.209 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.217 -30.928 -6.457 1.00 11.10 C ATOM 0 H VAL A 46 15.119 -28.228 -6.191 1.00 33.24 H new ATOM 0 HA VAL A 46 17.390 -29.918 -5.515 1.00 13.35 H new ATOM 0 HB VAL A 46 15.812 -31.662 -5.261 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.086 -30.678 -3.777 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.689 -29.958 -3.500 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.462 -29.066 -4.429 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.461 -31.547 -5.974 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.777 -29.972 -6.740 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.586 -31.436 -7.348 1.00 11.10 H new ATOM 699 N PHE A 47 15.985 -29.771 -8.484 1.00 63.21 N ATOM 700 CA PHE A 47 16.084 -30.161 -9.886 1.00 72.55 C ATOM 701 C PHE A 47 16.297 -28.914 -10.733 1.00 11.21 C ATOM 702 O PHE A 47 15.443 -28.031 -10.750 1.00 10.30 O ATOM 703 CB PHE A 47 14.795 -30.899 -10.303 1.00 21.25 C ATOM 704 CG PHE A 47 14.808 -31.531 -11.682 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.982 -31.661 -12.416 1.00 33.42 C ATOM 706 CD2 PHE A 47 13.629 -32.013 -12.237 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.975 -32.253 -13.664 1.00 40.53 C ATOM 708 CE2 PHE A 47 13.619 -32.608 -13.484 1.00 61.52 C ATOM 709 CZ PHE A 47 14.794 -32.728 -14.197 1.00 51.14 C ATOM 0 H PHE A 47 15.264 -29.074 -8.297 1.00 63.21 H new ATOM 0 HA PHE A 47 16.929 -30.834 -10.035 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.593 -31.679 -9.569 1.00 21.25 H new ATOM 0 HB3 PHE A 47 13.965 -30.194 -10.256 1.00 21.25 H new ATOM 0 HD1 PHE A 47 16.911 -31.294 -12.005 1.00 33.42 H new ATOM 0 HD2 PHE A 47 12.705 -31.921 -11.685 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.895 -32.344 -14.223 1.00 40.53 H new ATOM 0 HE2 PHE A 47 12.693 -32.978 -13.900 1.00 61.52 H new ATOM 0 HZ PHE A 47 14.790 -33.193 -15.172 1.00 51.14 H new ATOM 719 N GLY A 48 17.445 -28.842 -11.407 1.00 65.51 N ATOM 720 CA GLY A 48 17.770 -27.686 -12.233 1.00 3.32 C ATOM 721 C GLY A 48 16.782 -27.488 -13.371 1.00 73.14 C ATOM 722 O GLY A 48 15.901 -28.326 -13.583 1.00 32.53 O ATOM 0 H GLY A 48 18.161 -29.569 -11.396 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.786 -26.792 -11.610 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.773 -27.807 -12.643 1.00 3.32 H new ATOM 726 N GLU A 49 16.941 -26.395 -14.117 1.00 43.12 N ATOM 727 CA GLU A 49 16.006 -26.054 -15.192 1.00 43.14 C ATOM 728 C GLU A 49 15.858 -27.207 -16.190 1.00 60.45 C ATOM 729 O GLU A 49 16.835 -27.688 -16.767 1.00 2.22 O ATOM 730 CB GLU A 49 16.398 -24.729 -15.888 1.00 51.44 C ATOM 731 CG GLU A 49 17.902 -24.482 -16.090 1.00 44.04 C ATOM 732 CD GLU A 49 18.526 -25.288 -17.220 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.204 -25.019 -18.397 1.00 63.23 O ATOM 734 OE2 GLU A 49 19.357 -26.179 -16.940 1.00 54.24 O ATOM 0 H GLU A 49 17.706 -25.731 -13.998 1.00 43.12 H new ATOM 0 HA GLU A 49 15.027 -25.895 -14.740 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.913 -24.699 -16.864 1.00 51.44 H new ATOM 0 HB3 GLU A 49 15.991 -23.903 -15.304 1.00 51.44 H new ATOM 0 HG2 GLU A 49 18.060 -23.422 -16.286 1.00 44.04 H new ATOM 0 HG3 GLU A 49 18.424 -24.716 -15.162 1.00 44.04 H new ATOM 741 N ALA A 50 14.623 -27.663 -16.351 1.00 15.04 N ATOM 742 CA ALA A 50 14.314 -28.843 -17.149 1.00 15.21 C ATOM 743 C ALA A 50 12.953 -28.694 -17.817 1.00 3.12 C ATOM 744 O ALA A 50 12.190 -27.782 -17.488 1.00 24.11 O ATOM 745 CB ALA A 50 14.348 -30.093 -16.273 1.00 15.15 C ATOM 0 H ALA A 50 13.804 -27.224 -15.931 1.00 15.04 H new ATOM 0 HA ALA A 50 15.068 -28.944 -17.930 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.116 -30.969 -16.879 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.341 -30.206 -15.838 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.611 -29.998 -15.475 1.00 15.15 H new ATOM 751 N SER A 51 12.675 -29.569 -18.776 1.00 24.24 N ATOM 752 CA SER A 51 11.394 -29.579 -19.472 1.00 52.43 C ATOM 753 C SER A 51 10.243 -29.765 -18.477 1.00 62.51 C ATOM 754 O SER A 51 10.329 -30.589 -17.560 1.00 55.12 O ATOM 755 CB SER A 51 11.384 -30.701 -20.518 1.00 22.31 C ATOM 756 OG SER A 51 10.178 -30.717 -21.266 1.00 22.35 O ATOM 0 H SER A 51 13.327 -30.287 -19.092 1.00 24.24 H new ATOM 0 HA SER A 51 11.257 -28.622 -19.975 1.00 52.43 H new ATOM 0 HB2 SER A 51 12.229 -30.574 -21.195 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.515 -31.662 -20.021 1.00 22.31 H new ATOM 0 HG SER A 51 10.210 -31.444 -21.923 1.00 22.35 H new ATOM 762 N ARG A 52 9.166 -29.009 -18.688 1.00 22.34 N ATOM 763 CA ARG A 52 8.028 -28.961 -17.768 1.00 33.32 C ATOM 764 C ARG A 52 7.564 -30.363 -17.360 1.00 54.14 C ATOM 765 O ARG A 52 7.393 -30.637 -16.171 1.00 52.31 O ATOM 766 CB ARG A 52 6.882 -28.179 -18.429 1.00 3.52 C ATOM 767 CG ARG A 52 5.750 -27.745 -17.498 1.00 42.23 C ATOM 768 CD ARG A 52 4.795 -28.872 -17.152 1.00 23.53 C ATOM 769 NE ARG A 52 3.563 -28.375 -16.530 1.00 22.00 N ATOM 770 CZ ARG A 52 3.505 -27.761 -15.345 1.00 21.21 C ATOM 771 NH1 ARG A 52 4.603 -27.600 -14.613 1.00 61.40 N ATOM 772 NH2 ARG A 52 2.343 -27.311 -14.889 1.00 1.50 N ATOM 0 H ARG A 52 9.057 -28.409 -19.506 1.00 22.34 H new ATOM 0 HA ARG A 52 8.341 -28.455 -16.855 1.00 33.32 H new ATOM 0 HB2 ARG A 52 7.299 -27.290 -18.902 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.458 -28.794 -19.223 1.00 3.52 H new ATOM 0 HG2 ARG A 52 6.178 -27.345 -16.579 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.191 -26.936 -17.968 1.00 42.23 H new ATOM 0 HD2 ARG A 52 4.546 -29.427 -18.056 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.287 -29.570 -16.475 1.00 23.53 H new ATOM 0 HE ARG A 52 2.689 -28.508 -17.038 1.00 22.00 H new ATOM 0 HH11 ARG A 52 5.499 -27.947 -14.955 1.00 61.40 H new ATOM 0 HH12 ARG A 52 4.549 -27.130 -13.709 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.496 -27.434 -15.443 1.00 1.50 H new ATOM 0 HH22 ARG A 52 2.297 -26.842 -13.984 1.00 1.50 H new ATOM 786 N ALA A 53 7.366 -31.244 -18.342 1.00 30.50 N ATOM 787 CA ALA A 53 6.855 -32.590 -18.076 1.00 22.15 C ATOM 788 C ALA A 53 7.800 -33.365 -17.161 1.00 62.54 C ATOM 789 O ALA A 53 7.365 -33.983 -16.188 1.00 54.12 O ATOM 790 CB ALA A 53 6.632 -33.347 -19.382 1.00 32.44 C ATOM 0 H ALA A 53 7.551 -31.051 -19.326 1.00 30.50 H new ATOM 0 HA ALA A 53 5.897 -32.492 -17.565 1.00 22.15 H new ATOM 0 HB1 ALA A 53 6.252 -34.345 -19.164 1.00 32.44 H new ATOM 0 HB2 ALA A 53 5.909 -32.810 -19.995 1.00 32.44 H new ATOM 0 HB3 ALA A 53 7.576 -33.428 -19.921 1.00 32.44 H new ATOM 796 N SER A 54 9.092 -33.312 -17.467 1.00 73.43 N ATOM 797 CA SER A 54 10.102 -33.981 -16.658 1.00 14.52 C ATOM 798 C SER A 54 10.086 -33.437 -15.226 1.00 44.42 C ATOM 799 O SER A 54 10.205 -34.196 -14.259 1.00 24.13 O ATOM 800 CB SER A 54 11.483 -33.789 -17.295 1.00 35.32 C ATOM 801 OG SER A 54 11.498 -34.283 -18.630 1.00 32.13 O ATOM 0 H SER A 54 9.465 -32.810 -18.273 1.00 73.43 H new ATOM 0 HA SER A 54 9.878 -35.047 -16.617 1.00 14.52 H new ATOM 0 HB2 SER A 54 11.746 -32.731 -17.291 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.237 -34.307 -16.702 1.00 35.32 H new ATOM 0 HG SER A 54 12.388 -34.149 -19.018 1.00 32.13 H new ATOM 807 N CYS A 55 9.916 -32.120 -15.102 1.00 64.42 N ATOM 808 CA CYS A 55 9.843 -31.464 -13.800 1.00 0.12 C ATOM 809 C CYS A 55 8.647 -31.979 -12.999 1.00 61.34 C ATOM 810 O CYS A 55 8.780 -32.357 -11.833 1.00 2.11 O ATOM 811 CB CYS A 55 9.731 -29.947 -13.983 1.00 24.25 C ATOM 812 SG CYS A 55 11.060 -29.228 -14.972 1.00 34.22 S ATOM 0 H CYS A 55 9.826 -31.485 -15.895 1.00 64.42 H new ATOM 0 HA CYS A 55 10.754 -31.695 -13.248 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.776 -29.718 -14.455 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.724 -29.472 -13.002 1.00 24.25 H new ATOM 0 HG CYS A 55 11.099 -29.808 -16.135 1.00 34.22 H new ATOM 818 N VAL A 56 7.483 -32.001 -13.640 1.00 30.54 N ATOM 819 CA VAL A 56 6.253 -32.451 -12.999 1.00 40.14 C ATOM 820 C VAL A 56 6.370 -33.916 -12.579 1.00 14.44 C ATOM 821 O VAL A 56 5.962 -34.290 -11.480 1.00 25.45 O ATOM 822 CB VAL A 56 5.031 -32.270 -13.936 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.757 -32.808 -13.290 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.859 -30.799 -14.317 1.00 22.04 C ATOM 0 H VAL A 56 7.366 -31.710 -14.611 1.00 30.54 H new ATOM 0 HA VAL A 56 6.101 -31.836 -12.112 1.00 40.14 H new ATOM 0 HB VAL A 56 5.216 -32.844 -14.844 1.00 40.34 H new ATOM 0 HG11 VAL A 56 2.917 -32.667 -13.970 1.00 63.11 H new ATOM 0 HG12 VAL A 56 3.878 -33.870 -13.077 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.565 -32.271 -12.361 1.00 63.11 H new ATOM 0 HG21 VAL A 56 3.996 -30.692 -14.975 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.704 -30.205 -13.416 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.754 -30.450 -14.832 1.00 22.04 H new ATOM 834 N GLU A 57 6.954 -34.728 -13.451 1.00 20.53 N ATOM 835 CA GLU A 57 7.142 -36.147 -13.175 1.00 63.13 C ATOM 836 C GLU A 57 8.143 -36.341 -12.035 1.00 50.11 C ATOM 837 O GLU A 57 8.050 -37.298 -11.261 1.00 23.30 O ATOM 838 CB GLU A 57 7.614 -36.869 -14.441 1.00 41.24 C ATOM 839 CG GLU A 57 7.772 -38.373 -14.269 1.00 22.23 C ATOM 840 CD GLU A 57 8.135 -39.065 -15.569 1.00 72.21 C ATOM 841 OE1 GLU A 57 9.337 -39.107 -15.912 1.00 62.23 O ATOM 842 OE2 GLU A 57 7.223 -39.566 -16.257 1.00 2.33 O ATOM 0 H GLU A 57 7.307 -34.427 -14.359 1.00 20.53 H new ATOM 0 HA GLU A 57 6.189 -36.576 -12.866 1.00 63.13 H new ATOM 0 HB2 GLU A 57 6.902 -36.678 -15.244 1.00 41.24 H new ATOM 0 HB3 GLU A 57 8.569 -36.446 -14.754 1.00 41.24 H new ATOM 0 HG2 GLU A 57 8.544 -38.573 -13.526 1.00 22.23 H new ATOM 0 HG3 GLU A 57 6.843 -38.792 -13.884 1.00 22.23 H new ATOM 849 N TYR A 58 9.104 -35.428 -11.934 1.00 31.40 N ATOM 850 CA TYR A 58 10.058 -35.437 -10.829 1.00 21.01 C ATOM 851 C TYR A 58 9.317 -35.189 -9.514 1.00 34.14 C ATOM 852 O TYR A 58 9.483 -35.934 -8.542 1.00 14.54 O ATOM 853 CB TYR A 58 11.144 -34.375 -11.048 1.00 21.12 C ATOM 854 CG TYR A 58 12.258 -34.401 -10.014 1.00 75.13 C ATOM 855 CD1 TYR A 58 12.151 -33.683 -8.827 1.00 60.21 C ATOM 856 CD2 TYR A 58 13.419 -35.139 -10.228 1.00 72.45 C ATOM 857 CE1 TYR A 58 13.160 -33.704 -7.889 1.00 50.22 C ATOM 858 CE2 TYR A 58 14.435 -35.161 -9.290 1.00 61.43 C ATOM 859 CZ TYR A 58 14.300 -34.440 -8.123 1.00 32.20 C ATOM 860 OH TYR A 58 15.302 -34.461 -7.179 1.00 3.54 O ATOM 0 H TYR A 58 9.243 -34.672 -12.604 1.00 31.40 H new ATOM 0 HA TYR A 58 10.545 -36.411 -10.784 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.579 -34.515 -12.038 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.679 -33.389 -11.040 1.00 21.12 H new ATOM 0 HD1 TYR A 58 11.262 -33.099 -8.638 1.00 60.21 H new ATOM 0 HD2 TYR A 58 13.528 -35.704 -11.142 1.00 72.45 H new ATOM 0 HE1 TYR A 58 13.057 -33.144 -6.971 1.00 50.22 H new ATOM 0 HE2 TYR A 58 15.329 -35.740 -9.471 1.00 61.43 H new ATOM 0 HH TYR A 58 16.037 -35.027 -7.495 1.00 3.54 H new ATOM 870 N VAL A 59 8.497 -34.136 -9.495 1.00 73.44 N ATOM 871 CA VAL A 59 7.641 -33.832 -8.343 1.00 43.10 C ATOM 872 C VAL A 59 6.724 -35.015 -8.026 1.00 65.21 C ATOM 873 O VAL A 59 6.543 -35.375 -6.866 1.00 73.20 O ATOM 874 CB VAL A 59 6.768 -32.572 -8.592 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.907 -32.247 -7.370 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.636 -31.377 -8.977 1.00 61.22 C ATOM 0 H VAL A 59 8.407 -33.476 -10.267 1.00 73.44 H new ATOM 0 HA VAL A 59 8.302 -33.639 -7.498 1.00 43.10 H new ATOM 0 HB VAL A 59 6.099 -32.789 -9.425 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.307 -31.360 -7.573 1.00 2.35 H new ATOM 0 HG12 VAL A 59 5.249 -33.089 -7.154 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.551 -32.060 -6.511 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.002 -30.507 -9.146 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.339 -31.163 -8.172 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.188 -31.607 -9.888 1.00 61.22 H new