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 165:sc= -1.53 (180deg=-2.17!) USER MOD Single : A 25 ASN : amide:sc= -0.687 K(o=-0.69,f=-1.8) USER MOD Single : A 29 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 30 HIS : no HD1:sc= -0.337 K(o=-0.34,f=-0.92) USER MOD Single : A 31 SER OG : rot -135:sc= 1 USER MOD Single : A 35 THR OG1 : rot -91:sc= 0.0688 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 -123:sc= 0.862 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 9.374 -24.511 -22.032 1.00 22.32 N ATOM 240 CA GLY A 18 10.088 -23.710 -21.060 1.00 55.12 C ATOM 241 C GLY A 18 10.781 -24.578 -20.034 1.00 21.01 C ATOM 242 O GLY A 18 10.202 -25.554 -19.553 1.00 22.31 O ATOM 0 HA2 GLY A 18 10.824 -23.087 -21.569 1.00 55.12 H new ATOM 0 HA3 GLY A 18 9.392 -23.037 -20.559 1.00 55.12 H new ATOM 246 N MET A 19 12.022 -24.243 -19.706 1.00 71.05 N ATOM 247 CA MET A 19 12.772 -25.007 -18.716 1.00 33.54 C ATOM 248 C MET A 19 12.481 -24.449 -17.322 1.00 63.41 C ATOM 249 O MET A 19 12.620 -23.246 -17.087 1.00 61.02 O ATOM 250 CB MET A 19 14.280 -24.933 -19.017 1.00 64.03 C ATOM 251 CG MET A 19 14.639 -25.221 -20.476 1.00 15.00 C ATOM 252 SD MET A 19 14.584 -26.976 -20.891 1.00 45.42 S ATOM 253 CE MET A 19 16.059 -27.564 -20.061 1.00 24.42 C ATOM 0 H MET A 19 12.528 -23.453 -20.107 1.00 71.05 H new ATOM 0 HA MET A 19 12.465 -26.052 -18.757 1.00 33.54 H new ATOM 0 HB2 MET A 19 14.644 -23.940 -18.753 1.00 64.03 H new ATOM 0 HB3 MET A 19 14.803 -25.644 -18.378 1.00 64.03 H new ATOM 0 HG2 MET A 19 13.952 -24.679 -21.126 1.00 15.00 H new ATOM 0 HG3 MET A 19 15.639 -24.838 -20.679 1.00 15.00 H new ATOM 0 HE1 MET A 19 16.029 -28.651 -19.993 1.00 24.42 H new ATOM 0 HE2 MET A 19 16.940 -27.260 -20.626 1.00 24.42 H new ATOM 0 HE3 MET A 19 16.106 -27.139 -19.058 1.00 24.42 H new ATOM 263 N PHE A 20 12.077 -25.320 -16.402 1.00 61.25 N ATOM 264 CA PHE A 20 11.725 -24.912 -15.042 1.00 32.04 C ATOM 265 C PHE A 20 12.470 -25.790 -14.035 1.00 71.52 C ATOM 266 O PHE A 20 12.819 -26.928 -14.343 1.00 70.12 O ATOM 267 CB PHE A 20 10.204 -25.038 -14.803 1.00 3.13 C ATOM 268 CG PHE A 20 9.335 -24.630 -15.974 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.517 -23.413 -16.622 1.00 54.41 C ATOM 270 CD2 PHE A 20 8.328 -25.472 -16.423 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.719 -23.056 -17.694 1.00 24.51 C ATOM 272 CE2 PHE A 20 7.529 -25.113 -17.490 1.00 71.41 C ATOM 273 CZ PHE A 20 7.723 -23.906 -18.124 1.00 15.24 C ATOM 0 H PHE A 20 11.984 -26.321 -16.574 1.00 61.25 H new ATOM 0 HA PHE A 20 12.012 -23.869 -14.912 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.977 -26.072 -14.545 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.935 -24.428 -13.941 1.00 3.13 H new ATOM 0 HD1 PHE A 20 10.290 -22.739 -16.284 1.00 54.41 H new ATOM 0 HD2 PHE A 20 8.167 -26.420 -15.932 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.876 -22.112 -18.194 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.750 -25.780 -17.828 1.00 71.41 H new ATOM 0 HZ PHE A 20 7.095 -23.626 -18.957 1.00 15.24 H new ATOM 283 N PHE A 21 12.709 -25.268 -12.839 1.00 10.12 N ATOM 284 CA PHE A 21 13.401 -26.020 -11.791 1.00 12.01 C ATOM 285 C PHE A 21 12.447 -26.373 -10.657 1.00 31.14 C ATOM 286 O PHE A 21 11.455 -25.682 -10.428 1.00 62.34 O ATOM 287 CB PHE A 21 14.615 -25.238 -11.245 1.00 11.41 C ATOM 288 CG PHE A 21 14.547 -23.745 -11.432 1.00 11.11 C ATOM 289 CD1 PHE A 21 15.003 -23.166 -12.606 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.052 -22.921 -10.433 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.960 -21.799 -12.780 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.011 -21.550 -10.604 1.00 22.23 C ATOM 293 CZ PHE A 21 14.466 -20.989 -11.778 1.00 73.54 C ATOM 0 H PHE A 21 12.434 -24.324 -12.566 1.00 10.12 H new ATOM 0 HA PHE A 21 13.767 -26.944 -12.239 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.717 -25.451 -10.181 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.516 -25.609 -11.732 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.396 -23.793 -13.393 1.00 12.25 H new ATOM 0 HD2 PHE A 21 13.694 -23.355 -9.511 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.313 -21.361 -13.702 1.00 70.43 H new ATOM 0 HE2 PHE A 21 13.623 -20.919 -9.818 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.436 -19.918 -11.913 1.00 73.54 H new ATOM 303 N VAL A 22 12.757 -27.455 -9.949 1.00 32.43 N ATOM 304 CA VAL A 22 11.946 -27.905 -8.831 1.00 52.22 C ATOM 305 C VAL A 22 12.670 -27.576 -7.533 1.00 31.51 C ATOM 306 O VAL A 22 13.864 -27.881 -7.386 1.00 75.34 O ATOM 307 CB VAL A 22 11.648 -29.430 -8.910 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.778 -29.887 -7.738 1.00 24.52 C ATOM 309 CG2 VAL A 22 10.987 -29.776 -10.247 1.00 1.01 C ATOM 0 H VAL A 22 13.573 -28.039 -10.135 1.00 32.43 H new ATOM 0 HA VAL A 22 10.987 -27.388 -8.868 1.00 52.22 H new ATOM 0 HB VAL A 22 12.596 -29.964 -8.844 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.587 -30.957 -7.822 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.295 -29.683 -6.800 1.00 24.52 H new ATOM 0 HG13 VAL A 22 9.831 -29.347 -7.756 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.785 -30.846 -10.287 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.051 -29.226 -10.343 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.654 -29.502 -11.064 1.00 1.01 H new ATOM 319 N LEU A 23 11.949 -26.925 -6.619 1.00 13.42 N ATOM 320 CA LEU A 23 12.512 -26.454 -5.353 1.00 60.42 C ATOM 321 C LEU A 23 11.915 -27.233 -4.178 1.00 65.53 C ATOM 322 O LEU A 23 10.984 -28.028 -4.357 1.00 63.14 O ATOM 323 CB LEU A 23 12.212 -24.958 -5.167 1.00 73.02 C ATOM 324 CG LEU A 23 12.599 -24.046 -6.341 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.130 -22.615 -6.091 1.00 65.11 C ATOM 326 CD2 LEU A 23 14.098 -24.076 -6.591 1.00 32.23 C ATOM 0 H LEU A 23 10.959 -26.710 -6.736 1.00 13.42 H new ATOM 0 HA LEU A 23 13.590 -26.613 -5.379 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.145 -24.842 -4.978 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.733 -24.611 -4.275 1.00 73.02 H new ATOM 0 HG LEU A 23 12.100 -24.425 -7.233 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.414 -21.986 -6.935 1.00 65.11 H new ATOM 0 HD12 LEU A 23 11.046 -22.602 -5.978 1.00 65.11 H new ATOM 0 HD13 LEU A 23 12.594 -22.234 -5.182 1.00 65.11 H new ATOM 0 HD21 LEU A 23 14.341 -23.421 -7.428 1.00 32.23 H new ATOM 0 HD22 LEU A 23 14.623 -23.734 -5.699 1.00 32.23 H new ATOM 0 HD23 LEU A 23 14.407 -25.094 -6.826 1.00 32.23 H new ATOM 338 N ILE A 24 12.436 -26.982 -2.976 1.00 4.03 N ATOM 339 CA ILE A 24 11.935 -27.629 -1.768 1.00 14.44 C ATOM 340 C ILE A 24 12.150 -26.734 -0.544 1.00 20.22 C ATOM 341 O ILE A 24 13.137 -25.995 -0.467 1.00 63.42 O ATOM 342 CB ILE A 24 12.626 -29.001 -1.536 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.842 -29.865 -0.541 1.00 51.34 C ATOM 344 CG2 ILE A 24 14.059 -28.812 -1.043 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.486 -31.210 -0.279 1.00 72.04 C ATOM 0 H ILE A 24 13.207 -26.333 -2.816 1.00 4.03 H new ATOM 0 HA ILE A 24 10.867 -27.796 -1.907 1.00 14.44 H new ATOM 0 HB ILE A 24 12.647 -29.518 -2.495 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.747 -29.326 0.401 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.833 -30.021 -0.922 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.522 -29.787 -0.888 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.629 -28.254 -1.786 1.00 63.03 H new ATOM 0 HG23 ILE A 24 14.051 -28.260 -0.103 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.881 -31.771 0.433 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.557 -31.768 -1.213 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.485 -31.061 0.131 1.00 72.04 H new ATOM 357 N ASN A 25 11.209 -26.788 0.399 1.00 75.55 N ATOM 358 CA ASN A 25 11.340 -26.080 1.674 1.00 14.42 C ATOM 359 C ASN A 25 11.629 -27.074 2.791 1.00 33.01 C ATOM 360 O ASN A 25 11.284 -28.255 2.671 1.00 70.04 O ATOM 361 CB ASN A 25 10.068 -25.291 2.012 1.00 41.24 C ATOM 362 CG ASN A 25 10.160 -24.564 3.349 1.00 20.01 C ATOM 363 OD1 ASN A 25 9.780 -25.106 4.390 1.00 54.42 O ATOM 364 ND2 ASN A 25 10.682 -23.350 3.338 1.00 44.54 N ATOM 0 H ASN A 25 10.343 -27.318 0.303 1.00 75.55 H new ATOM 0 HA ASN A 25 12.166 -25.375 1.580 1.00 14.42 H new ATOM 0 HB2 ASN A 25 9.876 -24.565 1.222 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.218 -25.973 2.032 1.00 41.24 H new ATOM 0 HD21 ASN A 25 10.781 -22.830 4.210 1.00 44.54 H new ATOM 0 HD22 ASN A 25 10.985 -22.933 2.458 1.00 44.54 H new ATOM 371 N ASP A 26 12.195 -26.550 3.884 1.00 0.51 N ATOM 372 CA ASP A 26 12.701 -27.327 5.033 1.00 41.45 C ATOM 373 C ASP A 26 11.814 -28.516 5.380 1.00 23.42 C ATOM 374 O ASP A 26 12.302 -29.628 5.601 1.00 60.33 O ATOM 375 CB ASP A 26 12.817 -26.426 6.270 1.00 15.32 C ATOM 376 CG ASP A 26 13.773 -25.260 6.078 1.00 11.14 C ATOM 377 OD1 ASP A 26 13.533 -24.425 5.179 1.00 61.30 O ATOM 378 OD2 ASP A 26 14.753 -25.152 6.849 1.00 61.45 O ATOM 0 H ASP A 26 12.320 -25.545 4.002 1.00 0.51 H new ATOM 0 HA ASP A 26 13.678 -27.710 4.739 1.00 41.45 H new ATOM 0 HB2 ASP A 26 11.830 -26.039 6.523 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.151 -27.025 7.117 1.00 15.32 H new ATOM 383 N GLU A 27 10.507 -28.285 5.405 1.00 22.54 N ATOM 384 CA GLU A 27 9.534 -29.327 5.729 1.00 61.02 C ATOM 385 C GLU A 27 9.348 -30.289 4.554 1.00 61.13 C ATOM 386 O GLU A 27 8.300 -30.927 4.426 1.00 71.33 O ATOM 387 CB GLU A 27 8.198 -28.679 6.108 1.00 25.02 C ATOM 388 CG GLU A 27 8.276 -27.795 7.350 1.00 4.32 C ATOM 389 CD GLU A 27 8.739 -28.556 8.585 1.00 34.53 C ATOM 390 OE1 GLU A 27 7.901 -29.230 9.221 1.00 24.01 O ATOM 391 OE2 GLU A 27 9.938 -28.486 8.924 1.00 73.21 O ATOM 0 H GLU A 27 10.091 -27.376 5.203 1.00 22.54 H new ATOM 0 HA GLU A 27 9.908 -29.904 6.575 1.00 61.02 H new ATOM 0 HB2 GLU A 27 7.843 -28.081 5.269 1.00 25.02 H new ATOM 0 HB3 GLU A 27 7.459 -29.462 6.276 1.00 25.02 H new ATOM 0 HG2 GLU A 27 8.960 -26.968 7.160 1.00 4.32 H new ATOM 0 HG3 GLU A 27 7.296 -27.359 7.543 1.00 4.32 H new ATOM 398 N GLU A 28 10.382 -30.401 3.720 1.00 74.33 N ATOM 399 CA GLU A 28 10.348 -31.231 2.529 1.00 5.20 C ATOM 400 C GLU A 28 9.127 -30.888 1.692 1.00 42.14 C ATOM 401 O GLU A 28 8.415 -31.763 1.196 1.00 30.30 O ATOM 402 CB GLU A 28 10.408 -32.716 2.903 1.00 11.13 C ATOM 403 CG GLU A 28 11.729 -33.084 3.569 1.00 44.12 C ATOM 404 CD GLU A 28 11.818 -34.538 3.995 1.00 45.01 C ATOM 405 OE1 GLU A 28 11.990 -35.413 3.122 1.00 33.23 O ATOM 406 OE2 GLU A 28 11.742 -34.812 5.211 1.00 15.51 O ATOM 0 H GLU A 28 11.268 -29.914 3.857 1.00 74.33 H new ATOM 0 HA GLU A 28 11.228 -31.027 1.919 1.00 5.20 H new ATOM 0 HB2 GLU A 28 9.584 -32.954 3.576 1.00 11.13 H new ATOM 0 HB3 GLU A 28 10.273 -33.321 2.007 1.00 11.13 H new ATOM 0 HG2 GLU A 28 12.545 -32.867 2.880 1.00 44.12 H new ATOM 0 HG3 GLU A 28 11.873 -32.450 4.444 1.00 44.12 H new ATOM 413 N GLN A 29 8.894 -29.584 1.542 1.00 64.21 N ATOM 414 CA GLN A 29 7.792 -29.108 0.709 1.00 51.25 C ATOM 415 C GLN A 29 8.299 -28.882 -0.710 1.00 33.51 C ATOM 416 O GLN A 29 9.123 -28.006 -0.949 1.00 74.21 O ATOM 417 CB GLN A 29 7.200 -27.805 1.269 1.00 71.23 C ATOM 418 CG GLN A 29 6.479 -27.961 2.606 1.00 15.21 C ATOM 419 CD GLN A 29 5.952 -26.637 3.138 1.00 15.23 C ATOM 420 OE1 GLN A 29 6.541 -25.583 2.905 1.00 50.34 O ATOM 421 NE2 GLN A 29 4.830 -26.676 3.842 1.00 41.25 N ATOM 0 H GLN A 29 9.446 -28.847 1.981 1.00 64.21 H new ATOM 0 HA GLN A 29 7.004 -29.861 0.705 1.00 51.25 H new ATOM 0 HB2 GLN A 29 8.003 -27.077 1.386 1.00 71.23 H new ATOM 0 HB3 GLN A 29 6.502 -27.395 0.539 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.650 -28.659 2.489 1.00 15.21 H new ATOM 0 HG3 GLN A 29 7.162 -28.397 3.335 1.00 15.21 H new ATOM 0 HE21 GLN A 29 4.368 -27.569 4.016 1.00 41.25 H new ATOM 0 HE22 GLN A 29 4.428 -25.814 4.210 1.00 41.25 H new ATOM 430 N HIS A 30 7.774 -29.657 -1.643 1.00 71.42 N ATOM 431 CA HIS A 30 8.199 -29.599 -3.042 1.00 42.33 C ATOM 432 C HIS A 30 7.384 -28.561 -3.808 1.00 72.03 C ATOM 433 O HIS A 30 6.215 -28.328 -3.494 1.00 21.01 O ATOM 434 CB HIS A 30 8.062 -30.990 -3.684 1.00 50.11 C ATOM 435 CG HIS A 30 6.778 -31.683 -3.336 1.00 63.33 C ATOM 436 ND1 HIS A 30 6.655 -32.547 -2.264 1.00 62.20 N ATOM 437 CD2 HIS A 30 5.550 -31.620 -3.905 1.00 60.32 C ATOM 438 CE1 HIS A 30 5.410 -32.980 -2.191 1.00 74.33 C ATOM 439 NE2 HIS A 30 4.721 -32.434 -3.175 1.00 40.22 N ATOM 0 H HIS A 30 7.043 -30.344 -1.459 1.00 71.42 H new ATOM 0 HA HIS A 30 9.245 -29.297 -3.084 1.00 42.33 H new ATOM 0 HB2 HIS A 30 8.130 -30.890 -4.767 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.899 -31.612 -3.368 1.00 50.11 H new ATOM 0 HD2 HIS A 30 5.275 -31.037 -4.772 1.00 60.32 H new ATOM 0 HE1 HIS A 30 5.022 -33.665 -1.452 1.00 74.33 H new ATOM 0 HE2 HIS A 30 3.731 -32.592 -3.363 1.00 40.22 H new ATOM 448 N SER A 31 8.000 -27.953 -4.820 1.00 35.33 N ATOM 449 CA SER A 31 7.377 -26.880 -5.578 1.00 44.32 C ATOM 450 C SER A 31 8.067 -26.742 -6.932 1.00 41.34 C ATOM 451 O SER A 31 9.117 -27.344 -7.160 1.00 42.53 O ATOM 452 CB SER A 31 7.456 -25.567 -4.788 1.00 53.22 C ATOM 453 OG SER A 31 8.788 -25.298 -4.386 1.00 51.33 O ATOM 0 H SER A 31 8.941 -28.192 -5.133 1.00 35.33 H new ATOM 0 HA SER A 31 6.326 -27.115 -5.746 1.00 44.32 H new ATOM 0 HB2 SER A 31 7.084 -24.746 -5.401 1.00 53.22 H new ATOM 0 HB3 SER A 31 6.812 -25.627 -3.911 1.00 53.22 H new ATOM 0 HG SER A 31 8.795 -25.012 -3.449 1.00 51.33 H new ATOM 459 N LEU A 32 7.483 -25.952 -7.820 1.00 3.13 N ATOM 460 CA LEU A 32 8.005 -25.797 -9.173 1.00 2.12 C ATOM 461 C LEU A 32 8.158 -24.311 -9.493 1.00 23.13 C ATOM 462 O LEU A 32 7.241 -23.524 -9.255 1.00 0.03 O ATOM 463 CB LEU A 32 7.059 -26.489 -10.172 1.00 20.23 C ATOM 464 CG LEU A 32 7.738 -27.436 -11.178 1.00 74.50 C ATOM 465 CD1 LEU A 32 6.706 -28.072 -12.104 1.00 31.30 C ATOM 466 CD2 LEU A 32 8.815 -26.700 -11.971 1.00 54.31 C ATOM 0 H LEU A 32 6.643 -25.405 -7.629 1.00 3.13 H new ATOM 0 HA LEU A 32 8.986 -26.266 -9.251 1.00 2.12 H new ATOM 0 HB2 LEU A 32 6.316 -27.055 -9.610 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.521 -25.721 -10.728 1.00 20.23 H new ATOM 0 HG LEU A 32 8.223 -28.237 -10.621 1.00 74.50 H new ATOM 0 HD11 LEU A 32 7.208 -28.737 -12.806 1.00 31.30 H new ATOM 0 HD12 LEU A 32 5.989 -28.642 -11.513 1.00 31.30 H new ATOM 0 HD13 LEU A 32 6.182 -27.291 -12.655 1.00 31.30 H new ATOM 0 HD21 LEU A 32 9.282 -27.388 -12.676 1.00 54.31 H new ATOM 0 HD22 LEU A 32 8.363 -25.872 -12.517 1.00 54.31 H new ATOM 0 HD23 LEU A 32 9.570 -26.314 -11.287 1.00 54.31 H new ATOM 478 N TRP A 33 9.316 -23.938 -10.029 1.00 3.12 N ATOM 479 CA TRP A 33 9.644 -22.537 -10.268 1.00 32.24 C ATOM 480 C TRP A 33 10.267 -22.373 -11.658 1.00 54.31 C ATOM 481 O TRP A 33 11.208 -23.084 -12.009 1.00 25.10 O ATOM 482 CB TRP A 33 10.614 -22.050 -9.183 1.00 63.34 C ATOM 483 CG TRP A 33 10.526 -20.579 -8.892 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.432 -19.613 -9.225 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.464 -19.911 -8.202 1.00 60.41 C ATOM 486 NE1 TRP A 33 11.001 -18.391 -8.774 1.00 2.11 N ATOM 487 CE2 TRP A 33 9.797 -18.546 -8.146 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.265 -20.337 -7.621 1.00 13.51 C ATOM 489 CZ2 TRP A 33 8.975 -17.603 -7.537 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.449 -19.401 -7.017 1.00 3.41 C ATOM 491 CH2 TRP A 33 7.807 -18.046 -6.977 1.00 1.12 C ATOM 0 H TRP A 33 10.047 -24.592 -10.308 1.00 3.12 H new ATOM 0 HA TRP A 33 8.734 -21.938 -10.227 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.420 -22.603 -8.264 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.633 -22.288 -9.489 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.352 -19.785 -9.764 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.499 -17.508 -8.889 1.00 2.11 H new ATOM 0 HE3 TRP A 33 7.983 -21.379 -7.644 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.249 -16.559 -7.507 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 6.519 -19.718 -6.568 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.149 -17.338 -6.495 1.00 1.12 H new ATOM 502 N PRO A 34 9.741 -21.442 -12.475 1.00 25.13 N ATOM 503 CA PRO A 34 10.240 -21.207 -13.832 1.00 42.25 C ATOM 504 C PRO A 34 11.462 -20.283 -13.859 1.00 14.23 C ATOM 505 O PRO A 34 11.658 -19.468 -12.954 1.00 50.31 O ATOM 506 CB PRO A 34 9.040 -20.549 -14.516 1.00 31.40 C ATOM 507 CG PRO A 34 8.365 -19.784 -13.428 1.00 22.21 C ATOM 508 CD PRO A 34 8.612 -20.547 -12.145 1.00 51.42 C ATOM 0 HA PRO A 34 10.583 -22.121 -14.316 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.356 -19.892 -15.326 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.373 -21.294 -14.951 1.00 31.40 H new ATOM 0 HG2 PRO A 34 8.765 -18.772 -13.360 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.297 -19.692 -13.624 1.00 22.21 H new ATOM 0 HD2 PRO A 34 8.861 -19.876 -11.323 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.731 -21.111 -11.840 1.00 51.42 H new ATOM 516 N THR A 35 12.261 -20.406 -14.919 1.00 20.31 N ATOM 517 CA THR A 35 13.474 -19.605 -15.092 1.00 14.53 C ATOM 518 C THR A 35 13.156 -18.109 -15.128 1.00 24.53 C ATOM 519 O THR A 35 13.999 -17.270 -14.801 1.00 70.21 O ATOM 520 CB THR A 35 14.200 -20.007 -16.400 1.00 2.34 C ATOM 521 OG1 THR A 35 13.248 -20.120 -17.471 1.00 13.41 O ATOM 522 CG2 THR A 35 14.945 -21.327 -16.240 1.00 20.12 C ATOM 0 H THR A 35 12.087 -21.062 -15.680 1.00 20.31 H new ATOM 0 HA THR A 35 14.121 -19.800 -14.237 1.00 14.53 H new ATOM 0 HB THR A 35 14.928 -19.230 -16.632 1.00 2.34 H new ATOM 0 HG1 THR A 35 12.923 -21.043 -17.523 1.00 13.41 H new ATOM 0 HG21 THR A 35 15.443 -21.579 -17.176 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.688 -21.232 -15.448 1.00 20.12 H new ATOM 0 HG23 THR A 35 14.238 -22.115 -15.981 1.00 20.12 H new ATOM 530 N PHE A 36 11.925 -17.795 -15.514 1.00 54.32 N ATOM 531 CA PHE A 36 11.474 -16.417 -15.670 1.00 23.33 C ATOM 532 C PHE A 36 11.337 -15.719 -14.312 1.00 20.31 C ATOM 533 O PHE A 36 11.134 -14.504 -14.246 1.00 11.01 O ATOM 534 CB PHE A 36 10.135 -16.396 -16.421 1.00 71.31 C ATOM 535 CG PHE A 36 10.138 -17.269 -17.654 1.00 0.31 C ATOM 536 CD1 PHE A 36 10.748 -16.844 -18.825 1.00 21.12 C ATOM 537 CD2 PHE A 36 9.551 -18.529 -17.632 1.00 72.31 C ATOM 538 CE1 PHE A 36 10.765 -17.650 -19.947 1.00 35.02 C ATOM 539 CE2 PHE A 36 9.570 -19.338 -18.752 1.00 4.13 C ATOM 540 CZ PHE A 36 10.178 -18.899 -19.911 1.00 61.34 C ATOM 0 H PHE A 36 11.210 -18.490 -15.728 1.00 54.32 H new ATOM 0 HA PHE A 36 12.221 -15.872 -16.247 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.343 -16.727 -15.750 1.00 71.31 H new ATOM 0 HB3 PHE A 36 9.902 -15.371 -16.709 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.215 -15.871 -18.860 1.00 21.12 H new ATOM 0 HD2 PHE A 36 9.074 -18.880 -16.729 1.00 72.31 H new ATOM 0 HE1 PHE A 36 11.238 -17.302 -20.853 1.00 35.02 H new ATOM 0 HE2 PHE A 36 9.109 -20.314 -18.721 1.00 4.13 H new ATOM 0 HZ PHE A 36 10.194 -19.531 -20.787 1.00 61.34 H new ATOM 550 N ALA A 37 11.457 -16.489 -13.229 1.00 31.31 N ATOM 551 CA ALA A 37 11.344 -15.953 -11.876 1.00 2.32 C ATOM 552 C ALA A 37 12.580 -16.316 -11.054 1.00 65.11 C ATOM 553 O ALA A 37 13.279 -17.284 -11.363 1.00 71.31 O ATOM 554 CB ALA A 37 10.077 -16.477 -11.208 1.00 32.12 C ATOM 0 H ALA A 37 11.634 -17.493 -13.266 1.00 31.31 H new ATOM 0 HA ALA A 37 11.280 -14.866 -11.932 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.003 -16.071 -10.199 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.206 -16.170 -11.788 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.115 -17.565 -11.159 1.00 32.12 H new ATOM 560 N ASP A 38 12.849 -15.533 -10.014 1.00 62.40 N ATOM 561 CA ASP A 38 14.017 -15.754 -9.160 1.00 71.51 C ATOM 562 C ASP A 38 13.677 -16.720 -8.031 1.00 32.04 C ATOM 563 O ASP A 38 12.609 -16.615 -7.422 1.00 55.21 O ATOM 564 CB ASP A 38 14.514 -14.428 -8.570 1.00 73.44 C ATOM 565 CG ASP A 38 14.879 -13.409 -9.636 1.00 11.53 C ATOM 566 OD1 ASP A 38 13.980 -12.668 -10.089 1.00 71.03 O ATOM 567 OD2 ASP A 38 16.063 -13.332 -10.022 1.00 12.15 O ATOM 0 H ASP A 38 12.274 -14.737 -9.740 1.00 62.40 H new ATOM 0 HA ASP A 38 14.807 -16.186 -9.774 1.00 71.51 H new ATOM 0 HB2 ASP A 38 13.741 -14.011 -7.924 1.00 73.44 H new ATOM 0 HB3 ASP A 38 15.385 -14.618 -7.943 1.00 73.44 H new ATOM 572 N VAL A 39 14.578 -17.666 -7.772 1.00 54.22 N ATOM 573 CA VAL A 39 14.406 -18.638 -6.691 1.00 43.22 C ATOM 574 C VAL A 39 14.178 -17.930 -5.347 1.00 15.13 C ATOM 575 O VAL A 39 15.051 -17.199 -4.873 1.00 15.20 O ATOM 576 CB VAL A 39 15.640 -19.575 -6.575 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.439 -20.608 -5.463 1.00 4.21 C ATOM 578 CG2 VAL A 39 15.925 -20.261 -7.912 1.00 12.12 C ATOM 0 H VAL A 39 15.443 -17.781 -8.301 1.00 54.22 H new ATOM 0 HA VAL A 39 13.529 -19.238 -6.934 1.00 43.22 H new ATOM 0 HB VAL A 39 16.506 -18.966 -6.314 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.316 -21.252 -5.402 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.298 -20.095 -4.511 1.00 4.21 H new ATOM 0 HG13 VAL A 39 14.559 -21.213 -5.683 1.00 4.21 H new ATOM 0 HG21 VAL A 39 16.793 -20.912 -7.809 1.00 12.12 H new ATOM 0 HG22 VAL A 39 15.060 -20.854 -8.209 1.00 12.12 H new ATOM 0 HG23 VAL A 39 16.126 -19.506 -8.673 1.00 12.12 H new ATOM 588 N PRO A 40 12.999 -18.128 -4.725 1.00 15.15 N ATOM 589 CA PRO A 40 12.656 -17.479 -3.452 1.00 14.42 C ATOM 590 C PRO A 40 13.427 -18.062 -2.264 1.00 75.04 C ATOM 591 O PRO A 40 13.484 -19.286 -2.079 1.00 54.23 O ATOM 592 CB PRO A 40 11.151 -17.742 -3.314 1.00 2.52 C ATOM 593 CG PRO A 40 10.912 -18.999 -4.082 1.00 3.34 C ATOM 594 CD PRO A 40 11.906 -18.993 -5.215 1.00 13.40 C ATOM 0 HA PRO A 40 12.916 -16.421 -3.451 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.864 -17.856 -2.269 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.566 -16.915 -3.717 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.049 -19.875 -3.448 1.00 3.34 H new ATOM 0 HG3 PRO A 40 9.890 -19.036 -4.460 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.262 -19.998 -5.439 1.00 13.40 H new ATOM 0 HD3 PRO A 40 11.465 -18.599 -6.131 1.00 13.40 H new ATOM 602 N ALA A 41 14.015 -17.178 -1.459 1.00 33.41 N ATOM 603 CA ALA A 41 14.770 -17.589 -0.282 1.00 52.11 C ATOM 604 C ALA A 41 13.898 -18.447 0.631 1.00 43.14 C ATOM 605 O ALA A 41 12.779 -18.056 0.984 1.00 23.12 O ATOM 606 CB ALA A 41 15.295 -16.369 0.469 1.00 52.40 C ATOM 0 H ALA A 41 13.981 -16.169 -1.604 1.00 33.41 H new ATOM 0 HA ALA A 41 15.624 -18.184 -0.606 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.856 -16.695 1.345 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.947 -15.792 -0.186 1.00 52.40 H new ATOM 0 HB3 ALA A 41 14.457 -15.748 0.785 1.00 52.40 H new ATOM 612 N GLY A 42 14.410 -19.613 1.004 1.00 10.21 N ATOM 613 CA GLY A 42 13.643 -20.558 1.796 1.00 25.41 C ATOM 614 C GLY A 42 13.250 -21.777 0.986 1.00 61.12 C ATOM 615 O GLY A 42 12.877 -22.811 1.544 1.00 34.40 O ATOM 0 H GLY A 42 15.353 -19.924 0.770 1.00 10.21 H new ATOM 0 HA2 GLY A 42 14.229 -20.869 2.661 1.00 25.41 H new ATOM 0 HA3 GLY A 42 12.746 -20.070 2.178 1.00 25.41 H new ATOM 619 N TRP A 43 13.316 -21.646 -0.337 1.00 42.44 N ATOM 620 CA TRP A 43 13.049 -22.762 -1.238 1.00 35.33 C ATOM 621 C TRP A 43 14.323 -23.111 -2.006 1.00 5.14 C ATOM 622 O TRP A 43 14.692 -22.423 -2.957 1.00 44.43 O ATOM 623 CB TRP A 43 11.913 -22.409 -2.209 1.00 0.31 C ATOM 624 CG TRP A 43 10.635 -22.030 -1.517 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.293 -20.796 -1.045 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.530 -22.894 -1.216 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.046 -20.837 -0.473 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.556 -22.114 -0.566 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.273 -24.249 -1.434 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.344 -22.643 -0.133 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.070 -24.775 -1.004 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.118 -23.975 -0.360 1.00 1.41 C ATOM 0 H TRP A 43 13.553 -20.774 -0.809 1.00 42.44 H new ATOM 0 HA TRP A 43 12.736 -23.627 -0.654 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.232 -21.583 -2.845 1.00 0.31 H new ATOM 0 HB3 TRP A 43 11.725 -23.261 -2.862 1.00 0.31 H new ATOM 0 HD1 TRP A 43 10.914 -19.915 -1.112 1.00 10.04 H new ATOM 0 HE1 TRP A 43 8.562 -20.046 -0.048 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.001 -24.874 -1.929 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.609 -22.027 0.363 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 7.860 -25.822 -1.167 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.187 -24.417 -0.036 1.00 1.41 H new ATOM 643 N ARG A 44 14.999 -24.170 -1.573 1.00 11.32 N ATOM 644 CA ARG A 44 16.272 -24.570 -2.168 1.00 5.43 C ATOM 645 C ARG A 44 16.031 -25.429 -3.405 1.00 3.31 C ATOM 646 O ARG A 44 15.040 -26.160 -3.483 1.00 13.14 O ATOM 647 CB ARG A 44 17.134 -25.323 -1.141 1.00 25.21 C ATOM 648 CG ARG A 44 16.616 -26.712 -0.774 1.00 12.21 C ATOM 649 CD ARG A 44 17.501 -27.384 0.270 1.00 42.25 C ATOM 650 NE ARG A 44 18.911 -27.384 -0.126 1.00 33.10 N ATOM 651 CZ ARG A 44 19.676 -28.472 -0.224 1.00 75.23 C ATOM 652 NH1 ARG A 44 19.186 -29.674 0.061 1.00 51.22 N ATOM 653 NH2 ARG A 44 20.941 -28.348 -0.601 1.00 70.20 N ATOM 0 H ARG A 44 14.686 -24.770 -0.809 1.00 11.32 H new ATOM 0 HA ARG A 44 16.812 -23.673 -2.472 1.00 5.43 H new ATOM 0 HB2 ARG A 44 18.145 -25.419 -1.536 1.00 25.21 H new ATOM 0 HB3 ARG A 44 17.202 -24.723 -0.233 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.598 -26.632 -0.392 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.573 -27.333 -1.669 1.00 12.21 H new ATOM 0 HD2 ARG A 44 17.392 -26.868 1.224 1.00 42.25 H new ATOM 0 HD3 ARG A 44 17.167 -28.410 0.422 1.00 42.25 H new ATOM 0 HE ARG A 44 19.340 -26.484 -0.343 1.00 33.10 H new ATOM 0 HH11 ARG A 44 18.215 -29.772 0.358 1.00 51.22 H new ATOM 0 HH12 ARG A 44 19.781 -30.499 -0.018 1.00 51.22 H new ATOM 0 HH21 ARG A 44 21.322 -27.426 -0.813 1.00 70.20 H new ATOM 0 HH22 ARG A 44 21.533 -29.175 -0.679 1.00 70.20 H new ATOM 667 N VAL A 45 16.937 -25.329 -4.368 1.00 33.52 N ATOM 668 CA VAL A 45 16.795 -26.020 -5.646 1.00 3.11 C ATOM 669 C VAL A 45 17.131 -27.505 -5.501 1.00 0.20 C ATOM 670 O VAL A 45 18.158 -27.865 -4.920 1.00 14.01 O ATOM 671 CB VAL A 45 17.713 -25.397 -6.727 1.00 42.52 C ATOM 672 CG1 VAL A 45 17.462 -26.046 -8.089 1.00 31.31 C ATOM 673 CG2 VAL A 45 17.524 -23.881 -6.800 1.00 40.23 C ATOM 0 H VAL A 45 17.787 -24.771 -4.288 1.00 33.52 H new ATOM 0 HA VAL A 45 15.756 -25.911 -5.957 1.00 3.11 H new ATOM 0 HB VAL A 45 18.748 -25.591 -6.444 1.00 42.52 H new ATOM 0 HG11 VAL A 45 18.117 -25.594 -8.834 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.667 -27.115 -8.026 1.00 31.31 H new ATOM 0 HG13 VAL A 45 16.423 -25.893 -8.379 1.00 31.31 H new ATOM 0 HG21 VAL A 45 18.180 -23.469 -7.567 1.00 40.23 H new ATOM 0 HG22 VAL A 45 16.487 -23.655 -7.050 1.00 40.23 H new ATOM 0 HG23 VAL A 45 17.770 -23.437 -5.835 1.00 40.23 H new ATOM 683 N VAL A 46 16.256 -28.365 -6.019 1.00 33.24 N ATOM 684 CA VAL A 46 16.480 -29.812 -5.990 1.00 13.35 C ATOM 685 C VAL A 46 16.654 -30.348 -7.404 1.00 21.32 C ATOM 686 O VAL A 46 17.346 -31.343 -7.626 1.00 22.43 O ATOM 687 CB VAL A 46 15.307 -30.559 -5.306 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.898 -29.837 -4.041 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.109 -30.714 -6.238 1.00 11.10 C ATOM 0 H VAL A 46 15.383 -28.085 -6.465 1.00 33.24 H new ATOM 0 HA VAL A 46 17.387 -29.987 -5.412 1.00 13.35 H new ATOM 0 HB VAL A 46 15.656 -31.560 -5.054 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.073 -30.370 -3.568 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.744 -29.797 -3.355 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.581 -28.823 -4.287 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.310 -31.243 -5.719 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.755 -29.729 -6.542 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.405 -31.281 -7.120 1.00 11.10 H new ATOM 699 N PHE A 47 16.010 -29.684 -8.357 1.00 63.21 N ATOM 700 CA PHE A 47 16.082 -30.083 -9.759 1.00 72.55 C ATOM 701 C PHE A 47 16.287 -28.840 -10.614 1.00 11.21 C ATOM 702 O PHE A 47 15.436 -27.959 -10.628 1.00 10.30 O ATOM 703 CB PHE A 47 14.785 -30.819 -10.152 1.00 21.25 C ATOM 704 CG PHE A 47 14.805 -31.526 -11.495 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.943 -31.554 -12.294 1.00 33.42 C ATOM 706 CD2 PHE A 47 13.666 -32.178 -11.949 1.00 35.11 C ATOM 707 CE1 PHE A 47 15.937 -32.212 -13.512 1.00 40.53 C ATOM 708 CE2 PHE A 47 13.657 -32.838 -13.163 1.00 61.52 C ATOM 709 CZ PHE A 47 14.792 -32.855 -13.946 1.00 51.14 C ATOM 0 H PHE A 47 15.430 -28.863 -8.184 1.00 63.21 H new ATOM 0 HA PHE A 47 16.920 -30.762 -9.919 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.559 -31.554 -9.380 1.00 21.25 H new ATOM 0 HB3 PHE A 47 13.968 -30.098 -10.155 1.00 21.25 H new ATOM 0 HD1 PHE A 47 16.842 -31.057 -11.960 1.00 33.42 H new ATOM 0 HD2 PHE A 47 12.772 -32.169 -11.343 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.827 -32.223 -14.124 1.00 40.53 H new ATOM 0 HE2 PHE A 47 12.762 -33.340 -13.498 1.00 61.52 H new ATOM 0 HZ PHE A 47 14.787 -33.369 -14.896 1.00 51.14 H new ATOM 719 N GLY A 48 17.430 -28.765 -11.293 1.00 65.51 N ATOM 720 CA GLY A 48 17.742 -27.614 -12.132 1.00 3.32 C ATOM 721 C GLY A 48 16.760 -27.438 -13.279 1.00 73.14 C ATOM 722 O GLY A 48 15.908 -28.301 -13.507 1.00 32.53 O ATOM 0 H GLY A 48 18.152 -29.486 -11.278 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.743 -26.713 -11.519 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.748 -27.726 -12.535 1.00 3.32 H new ATOM 726 N GLU A 49 16.887 -26.324 -14.003 1.00 43.12 N ATOM 727 CA GLU A 49 15.970 -25.999 -15.094 1.00 43.14 C ATOM 728 C GLU A 49 15.904 -27.132 -16.122 1.00 60.45 C ATOM 729 O GLU A 49 16.902 -27.478 -16.759 1.00 2.22 O ATOM 730 CB GLU A 49 16.367 -24.670 -15.761 1.00 51.44 C ATOM 731 CG GLU A 49 17.835 -24.577 -16.173 1.00 44.04 C ATOM 732 CD GLU A 49 18.170 -23.262 -16.867 1.00 14.21 C ATOM 733 OE1 GLU A 49 18.452 -22.265 -16.167 1.00 54.24 O ATOM 734 OE2 GLU A 49 18.154 -23.218 -18.117 1.00 63.23 O ATOM 0 H GLU A 49 17.619 -25.630 -13.851 1.00 43.12 H new ATOM 0 HA GLU A 49 14.973 -25.882 -14.670 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.746 -24.522 -16.644 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.144 -23.853 -15.074 1.00 51.44 H new ATOM 0 HG2 GLU A 49 18.464 -24.687 -15.289 1.00 44.04 H new ATOM 0 HG3 GLU A 49 18.074 -25.406 -16.839 1.00 44.04 H new ATOM 741 N ALA A 50 14.715 -27.708 -16.261 1.00 15.04 N ATOM 742 CA ALA A 50 14.477 -28.820 -17.172 1.00 15.21 C ATOM 743 C ALA A 50 13.091 -28.697 -17.806 1.00 3.12 C ATOM 744 O ALA A 50 12.272 -27.901 -17.354 1.00 24.11 O ATOM 745 CB ALA A 50 14.618 -30.147 -16.429 1.00 15.15 C ATOM 0 H ALA A 50 13.887 -27.415 -15.743 1.00 15.04 H new ATOM 0 HA ALA A 50 15.221 -28.791 -17.968 1.00 15.21 H new ATOM 0 HB1 ALA A 50 14.438 -30.971 -17.119 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.625 -30.230 -16.020 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.892 -30.188 -15.617 1.00 15.15 H new ATOM 751 N SER A 51 12.842 -29.469 -18.860 1.00 24.24 N ATOM 752 CA SER A 51 11.544 -29.465 -19.541 1.00 52.43 C ATOM 753 C SER A 51 10.401 -29.749 -18.554 1.00 62.51 C ATOM 754 O SER A 51 10.564 -30.520 -17.601 1.00 55.12 O ATOM 755 CB SER A 51 11.544 -30.503 -20.674 1.00 22.31 C ATOM 756 OG SER A 51 10.310 -30.516 -21.381 1.00 22.35 O ATOM 0 H SER A 51 13.524 -30.110 -19.265 1.00 24.24 H new ATOM 0 HA SER A 51 11.381 -28.474 -19.965 1.00 52.43 H new ATOM 0 HB2 SER A 51 12.357 -30.285 -21.367 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.736 -31.493 -20.260 1.00 22.31 H new ATOM 0 HG SER A 51 10.349 -31.187 -22.094 1.00 22.35 H new ATOM 762 N ARG A 52 9.247 -29.127 -18.813 1.00 22.34 N ATOM 763 CA ARG A 52 8.074 -29.216 -17.936 1.00 33.32 C ATOM 764 C ARG A 52 7.779 -30.660 -17.530 1.00 54.14 C ATOM 765 O ARG A 52 7.601 -30.949 -16.349 1.00 52.31 O ATOM 766 CB ARG A 52 6.849 -28.614 -18.645 1.00 3.52 C ATOM 767 CG ARG A 52 5.526 -28.759 -17.889 1.00 42.23 C ATOM 768 CD ARG A 52 5.484 -27.925 -16.616 1.00 23.53 C ATOM 769 NE ARG A 52 4.165 -27.971 -15.979 1.00 22.00 N ATOM 770 CZ ARG A 52 3.750 -27.119 -15.040 1.00 21.21 C ATOM 771 NH1 ARG A 52 4.556 -26.157 -14.602 1.00 61.40 N ATOM 772 NH2 ARG A 52 2.520 -27.227 -14.553 1.00 1.50 N ATOM 0 H ARG A 52 9.099 -28.546 -19.638 1.00 22.34 H new ATOM 0 HA ARG A 52 8.291 -28.652 -17.029 1.00 33.32 H new ATOM 0 HB2 ARG A 52 7.035 -27.555 -18.821 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.745 -29.086 -19.622 1.00 3.52 H new ATOM 0 HG2 ARG A 52 4.705 -28.461 -18.541 1.00 42.23 H new ATOM 0 HG3 ARG A 52 5.369 -29.808 -17.637 1.00 42.23 H new ATOM 0 HD2 ARG A 52 6.238 -28.289 -15.918 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.739 -26.891 -16.850 1.00 23.53 H new ATOM 0 HE ARG A 52 3.520 -28.704 -16.274 1.00 22.00 H new ATOM 0 HH11 ARG A 52 5.497 -26.067 -14.984 1.00 61.40 H new ATOM 0 HH12 ARG A 52 4.233 -25.509 -13.884 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.898 -27.958 -14.897 1.00 1.50 H new ATOM 0 HH22 ARG A 52 2.197 -26.579 -13.835 1.00 1.50 H new ATOM 786 N ALA A 53 7.745 -31.559 -18.512 1.00 30.50 N ATOM 787 CA ALA A 53 7.408 -32.963 -18.267 1.00 22.15 C ATOM 788 C ALA A 53 8.330 -33.589 -17.217 1.00 62.54 C ATOM 789 O ALA A 53 7.874 -34.320 -16.336 1.00 54.12 O ATOM 790 CB ALA A 53 7.466 -33.757 -19.568 1.00 32.44 C ATOM 0 H ALA A 53 7.947 -31.341 -19.488 1.00 30.50 H new ATOM 0 HA ALA A 53 6.391 -32.997 -17.876 1.00 22.15 H new ATOM 0 HB1 ALA A 53 7.213 -34.799 -19.370 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.755 -33.340 -20.281 1.00 32.44 H new ATOM 0 HB3 ALA A 53 8.472 -33.701 -19.984 1.00 32.44 H new ATOM 796 N SER A 54 9.620 -33.280 -17.303 1.00 73.43 N ATOM 797 CA SER A 54 10.604 -33.819 -16.370 1.00 14.52 C ATOM 798 C SER A 54 10.353 -33.284 -14.962 1.00 44.42 C ATOM 799 O SER A 54 10.405 -34.028 -13.975 1.00 24.13 O ATOM 800 CB SER A 54 12.019 -33.461 -16.838 1.00 35.32 C ATOM 801 OG SER A 54 12.231 -33.901 -18.169 1.00 32.13 O ATOM 0 H SER A 54 10.009 -32.658 -18.011 1.00 73.43 H new ATOM 0 HA SER A 54 10.508 -34.904 -16.344 1.00 14.52 H new ATOM 0 HB2 SER A 54 12.166 -32.383 -16.778 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.754 -33.920 -16.176 1.00 35.32 H new ATOM 0 HG SER A 54 13.139 -33.663 -18.452 1.00 32.13 H new ATOM 807 N CYS A 55 10.059 -31.992 -14.882 1.00 64.42 N ATOM 808 CA CYS A 55 9.795 -31.345 -13.609 1.00 0.12 C ATOM 809 C CYS A 55 8.528 -31.921 -12.975 1.00 61.34 C ATOM 810 O CYS A 55 8.499 -32.219 -11.781 1.00 2.11 O ATOM 811 CB CYS A 55 9.654 -29.836 -13.809 1.00 24.25 C ATOM 812 SG CYS A 55 10.980 -29.104 -14.793 1.00 34.22 S ATOM 0 H CYS A 55 9.998 -31.372 -15.689 1.00 64.42 H new ATOM 0 HA CYS A 55 10.633 -31.532 -12.937 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.699 -29.631 -14.293 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.628 -29.350 -12.833 1.00 24.25 H new ATOM 0 HG CYS A 55 11.562 -28.166 -14.107 1.00 34.22 H new ATOM 818 N VAL A 56 7.487 -32.089 -13.795 1.00 30.54 N ATOM 819 CA VAL A 56 6.217 -32.641 -13.333 1.00 40.14 C ATOM 820 C VAL A 56 6.407 -34.078 -12.854 1.00 14.44 C ATOM 821 O VAL A 56 5.863 -34.475 -11.828 1.00 25.45 O ATOM 822 CB VAL A 56 5.141 -32.600 -14.446 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.839 -33.239 -13.969 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.896 -31.163 -14.904 1.00 22.04 C ATOM 0 H VAL A 56 7.502 -31.848 -14.786 1.00 30.54 H new ATOM 0 HA VAL A 56 5.872 -32.024 -12.503 1.00 40.14 H new ATOM 0 HB VAL A 56 5.510 -33.175 -15.295 1.00 40.34 H new ATOM 0 HG11 VAL A 56 3.099 -33.198 -14.768 1.00 63.11 H new ATOM 0 HG12 VAL A 56 4.022 -34.279 -13.697 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.465 -32.697 -13.100 1.00 63.11 H new ATOM 0 HG21 VAL A 56 4.137 -31.155 -15.686 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.553 -30.565 -14.059 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.823 -30.742 -15.294 1.00 22.04 H new ATOM 834 N GLU A 57 7.196 -34.840 -13.608 1.00 20.53 N ATOM 835 CA GLU A 57 7.531 -36.218 -13.251 1.00 63.13 C ATOM 836 C GLU A 57 8.178 -36.261 -11.865 1.00 50.11 C ATOM 837 O GLU A 57 7.778 -37.037 -10.994 1.00 23.30 O ATOM 838 CB GLU A 57 8.491 -36.803 -14.292 1.00 41.24 C ATOM 839 CG GLU A 57 8.788 -38.284 -14.098 1.00 22.23 C ATOM 840 CD GLU A 57 7.554 -39.160 -14.227 1.00 72.21 C ATOM 841 OE1 GLU A 57 6.900 -39.117 -15.293 1.00 2.33 O ATOM 842 OE2 GLU A 57 7.248 -39.917 -13.283 1.00 62.23 O ATOM 0 H GLU A 57 7.620 -34.522 -14.480 1.00 20.53 H new ATOM 0 HA GLU A 57 6.617 -36.811 -13.231 1.00 63.13 H new ATOM 0 HB2 GLU A 57 8.067 -36.655 -15.285 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.428 -36.248 -14.259 1.00 41.24 H new ATOM 0 HG2 GLU A 57 9.529 -38.599 -14.833 1.00 22.23 H new ATOM 0 HG3 GLU A 57 9.232 -38.434 -13.114 1.00 22.23 H new ATOM 849 N TYR A 58 9.171 -35.401 -11.676 1.00 31.40 N ATOM 850 CA TYR A 58 9.917 -35.338 -10.425 1.00 21.01 C ATOM 851 C TYR A 58 8.993 -34.950 -9.263 1.00 34.14 C ATOM 852 O TYR A 58 8.938 -35.639 -8.241 1.00 14.54 O ATOM 853 CB TYR A 58 11.069 -34.334 -10.567 1.00 21.12 C ATOM 854 CG TYR A 58 12.074 -34.373 -9.433 1.00 75.13 C ATOM 855 CD1 TYR A 58 13.144 -35.261 -9.459 1.00 72.45 C ATOM 856 CD2 TYR A 58 11.957 -33.521 -8.342 1.00 60.21 C ATOM 857 CE1 TYR A 58 14.063 -35.300 -8.430 1.00 61.43 C ATOM 858 CE2 TYR A 58 12.871 -33.556 -7.312 1.00 50.22 C ATOM 859 CZ TYR A 58 13.922 -34.446 -7.359 1.00 32.20 C ATOM 860 OH TYR A 58 14.834 -34.482 -6.330 1.00 3.54 O ATOM 0 H TYR A 58 9.481 -34.731 -12.380 1.00 31.40 H new ATOM 0 HA TYR A 58 10.331 -36.322 -10.205 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.590 -34.527 -11.505 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.653 -33.329 -10.634 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.258 -35.931 -10.298 1.00 72.45 H new ATOM 0 HD2 TYR A 58 11.136 -32.820 -8.301 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.888 -35.996 -8.465 1.00 61.43 H new ATOM 0 HE2 TYR A 58 12.764 -32.888 -6.470 1.00 50.22 H new ATOM 0 HH TYR A 58 14.591 -33.815 -5.654 1.00 3.54 H new ATOM 870 N VAL A 59 8.278 -33.837 -9.425 1.00 73.44 N ATOM 871 CA VAL A 59 7.311 -33.379 -8.422 1.00 43.10 C ATOM 872 C VAL A 59 6.252 -34.452 -8.133 1.00 65.21 C ATOM 873 O VAL A 59 5.846 -34.633 -6.984 1.00 73.20 O ATOM 874 CB VAL A 59 6.603 -32.072 -8.867 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.554 -31.637 -7.841 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.619 -30.957 -9.093 1.00 61.22 C ATOM 0 H VAL A 59 8.349 -33.233 -10.244 1.00 73.44 H new ATOM 0 HA VAL A 59 7.877 -33.182 -7.512 1.00 43.10 H new ATOM 0 HB VAL A 59 6.094 -32.273 -9.810 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.074 -30.719 -8.179 1.00 2.35 H new ATOM 0 HG12 VAL A 59 4.804 -32.420 -7.733 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.036 -31.462 -6.879 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.101 -30.050 -9.404 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.161 -30.765 -8.167 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.322 -31.258 -9.869 1.00 61.22 H new