USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 311 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 51 SER OG : rot 180:sc= 0.906 USER MOD Set 1.2: A 54 SER OG : rot 101:sc= 1.03 USER MOD Set 2.1: A 29 GLN : amide:sc= -1.98! K(o=-1.4!,f=-0.22) USER MOD Set 2.2: A 30 HIS : no HE2:sc= 0.542 K(o=-1.4,f=-5.2!) USER MOD Single : A 19 MET CE :methyl -174:sc= -1.04 (180deg=-1.31) USER MOD Single : A 25 ASN : amide:sc= -0.227 K(o=-0.23,f=-2.6!) USER MOD Single : A 31 SER OG : rot -132:sc= 1.32 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0066 USER MOD Single : A 55 CYS SG : rot -115:sc= 0.142 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 239 N GLY A 18 7.571 -24.283 -21.179 1.00 22.32 N ATOM 240 CA GLY A 18 8.630 -23.634 -20.430 1.00 55.12 C ATOM 241 C GLY A 18 9.525 -24.618 -19.704 1.00 21.01 C ATOM 242 O GLY A 18 9.089 -25.709 -19.327 1.00 22.31 O ATOM 0 HA2 GLY A 18 9.234 -23.034 -21.110 1.00 55.12 H new ATOM 0 HA3 GLY A 18 8.189 -22.949 -19.706 1.00 55.12 H new ATOM 246 N MET A 19 10.784 -24.236 -19.522 1.00 71.05 N ATOM 247 CA MET A 19 11.722 -25.011 -18.719 1.00 33.54 C ATOM 248 C MET A 19 11.745 -24.431 -17.308 1.00 63.41 C ATOM 249 O MET A 19 11.942 -23.226 -17.136 1.00 61.02 O ATOM 250 CB MET A 19 13.132 -24.943 -19.329 1.00 64.03 C ATOM 251 CG MET A 19 13.226 -25.452 -20.765 1.00 15.00 C ATOM 252 SD MET A 19 13.552 -27.226 -20.859 1.00 45.42 S ATOM 253 CE MET A 19 15.169 -27.311 -20.084 1.00 24.42 C ATOM 0 H MET A 19 11.181 -23.387 -19.924 1.00 71.05 H new ATOM 0 HA MET A 19 11.407 -26.054 -18.694 1.00 33.54 H new ATOM 0 HB2 MET A 19 13.477 -23.909 -19.300 1.00 64.03 H new ATOM 0 HB3 MET A 19 13.812 -25.524 -18.706 1.00 64.03 H new ATOM 0 HG2 MET A 19 12.295 -25.230 -21.286 1.00 15.00 H new ATOM 0 HG3 MET A 19 14.018 -24.914 -21.285 1.00 15.00 H new ATOM 0 HE1 MET A 19 15.556 -28.327 -20.161 1.00 24.42 H new ATOM 0 HE2 MET A 19 15.850 -26.624 -20.587 1.00 24.42 H new ATOM 0 HE3 MET A 19 15.084 -27.034 -19.033 1.00 24.42 H new ATOM 263 N PHE A 20 11.542 -25.275 -16.303 1.00 61.25 N ATOM 264 CA PHE A 20 11.471 -24.819 -14.915 1.00 32.04 C ATOM 265 C PHE A 20 12.359 -25.698 -14.032 1.00 71.52 C ATOM 266 O PHE A 20 12.749 -26.794 -14.433 1.00 70.12 O ATOM 267 CB PHE A 20 10.019 -24.873 -14.396 1.00 3.13 C ATOM 268 CG PHE A 20 8.965 -24.387 -15.373 1.00 61.03 C ATOM 269 CD1 PHE A 20 9.085 -23.160 -16.016 1.00 54.41 C ATOM 270 CD2 PHE A 20 7.851 -25.168 -15.651 1.00 44.04 C ATOM 271 CE1 PHE A 20 8.121 -22.732 -16.910 1.00 24.51 C ATOM 272 CE2 PHE A 20 6.887 -24.738 -16.542 1.00 71.41 C ATOM 273 CZ PHE A 20 7.023 -23.522 -17.172 1.00 15.24 C ATOM 0 H PHE A 20 11.423 -26.281 -16.421 1.00 61.25 H new ATOM 0 HA PHE A 20 11.821 -23.787 -14.875 1.00 32.04 H new ATOM 0 HB2 PHE A 20 9.787 -25.901 -14.118 1.00 3.13 H new ATOM 0 HB3 PHE A 20 9.952 -24.275 -13.487 1.00 3.13 H new ATOM 0 HD1 PHE A 20 9.942 -22.534 -15.815 1.00 54.41 H new ATOM 0 HD2 PHE A 20 7.737 -26.125 -15.164 1.00 44.04 H new ATOM 0 HE1 PHE A 20 8.229 -21.777 -17.403 1.00 24.51 H new ATOM 0 HE2 PHE A 20 6.025 -25.357 -16.745 1.00 71.41 H new ATOM 0 HZ PHE A 20 6.270 -23.188 -17.871 1.00 15.24 H new ATOM 283 N PHE A 21 12.670 -25.214 -12.837 1.00 10.12 N ATOM 284 CA PHE A 21 13.439 -25.992 -11.865 1.00 12.01 C ATOM 285 C PHE A 21 12.546 -26.390 -10.695 1.00 31.14 C ATOM 286 O PHE A 21 11.605 -25.670 -10.357 1.00 62.34 O ATOM 287 CB PHE A 21 14.687 -25.224 -11.370 1.00 11.41 C ATOM 288 CG PHE A 21 14.645 -23.728 -11.556 1.00 11.11 C ATOM 289 CD1 PHE A 21 14.882 -23.168 -12.800 1.00 12.25 C ATOM 290 CD2 PHE A 21 14.385 -22.885 -10.486 1.00 14.31 C ATOM 291 CE1 PHE A 21 14.857 -21.799 -12.972 1.00 70.43 C ATOM 292 CE2 PHE A 21 14.361 -21.515 -10.654 1.00 22.23 C ATOM 293 CZ PHE A 21 14.597 -20.971 -11.898 1.00 73.54 C ATOM 0 H PHE A 21 12.402 -24.284 -12.513 1.00 10.12 H new ATOM 0 HA PHE A 21 13.797 -26.894 -12.362 1.00 12.01 H new ATOM 0 HB2 PHE A 21 14.826 -25.437 -10.310 1.00 11.41 H new ATOM 0 HB3 PHE A 21 15.562 -25.613 -11.891 1.00 11.41 H new ATOM 0 HD1 PHE A 21 15.089 -23.809 -13.644 1.00 12.25 H new ATOM 0 HD2 PHE A 21 14.199 -23.306 -9.509 1.00 14.31 H new ATOM 0 HE1 PHE A 21 15.041 -21.375 -13.948 1.00 70.43 H new ATOM 0 HE2 PHE A 21 14.158 -20.870 -9.812 1.00 22.23 H new ATOM 0 HZ PHE A 21 14.579 -19.900 -12.033 1.00 73.54 H new ATOM 303 N VAL A 22 12.837 -27.540 -10.085 1.00 32.43 N ATOM 304 CA VAL A 22 12.025 -28.057 -8.993 1.00 52.22 C ATOM 305 C VAL A 22 12.694 -27.733 -7.664 1.00 31.51 C ATOM 306 O VAL A 22 13.883 -28.016 -7.474 1.00 75.34 O ATOM 307 CB VAL A 22 11.796 -29.587 -9.112 1.00 44.01 C ATOM 308 CG1 VAL A 22 10.977 -30.104 -7.931 1.00 24.52 C ATOM 309 CG2 VAL A 22 11.118 -29.929 -10.442 1.00 1.01 C ATOM 0 H VAL A 22 13.632 -28.129 -10.333 1.00 32.43 H new ATOM 0 HA VAL A 22 11.048 -27.576 -9.046 1.00 52.22 H new ATOM 0 HB VAL A 22 12.767 -30.082 -9.090 1.00 44.01 H new ATOM 0 HG11 VAL A 22 10.828 -31.179 -8.034 1.00 24.52 H new ATOM 0 HG12 VAL A 22 11.509 -29.899 -7.002 1.00 24.52 H new ATOM 0 HG13 VAL A 22 10.009 -29.604 -7.913 1.00 24.52 H new ATOM 0 HG21 VAL A 22 10.966 -31.006 -10.506 1.00 1.01 H new ATOM 0 HG22 VAL A 22 10.155 -29.423 -10.500 1.00 1.01 H new ATOM 0 HG23 VAL A 22 11.750 -29.602 -11.267 1.00 1.01 H new ATOM 319 N LEU A 23 11.935 -27.115 -6.761 1.00 13.42 N ATOM 320 CA LEU A 23 12.464 -26.661 -5.481 1.00 60.42 C ATOM 321 C LEU A 23 11.804 -27.406 -4.335 1.00 65.53 C ATOM 322 O LEU A 23 10.783 -28.077 -4.513 1.00 63.14 O ATOM 323 CB LEU A 23 12.244 -25.148 -5.296 1.00 73.02 C ATOM 324 CG LEU A 23 12.987 -24.228 -6.282 1.00 31.12 C ATOM 325 CD1 LEU A 23 12.428 -24.376 -7.686 1.00 65.11 C ATOM 326 CD2 LEU A 23 12.919 -22.776 -5.818 1.00 32.23 C ATOM 0 H LEU A 23 10.944 -26.917 -6.896 1.00 13.42 H new ATOM 0 HA LEU A 23 13.535 -26.866 -5.477 1.00 60.42 H new ATOM 0 HB2 LEU A 23 11.176 -24.945 -5.376 1.00 73.02 H new ATOM 0 HB3 LEU A 23 12.545 -24.879 -4.283 1.00 73.02 H new ATOM 0 HG LEU A 23 14.035 -24.528 -6.305 1.00 31.12 H new ATOM 0 HD11 LEU A 23 12.969 -23.716 -8.364 1.00 65.11 H new ATOM 0 HD12 LEU A 23 12.542 -25.409 -8.016 1.00 65.11 H new ATOM 0 HD13 LEU A 23 11.371 -24.110 -7.687 1.00 65.11 H new ATOM 0 HD21 LEU A 23 13.450 -22.142 -6.528 1.00 32.23 H new ATOM 0 HD22 LEU A 23 11.877 -22.461 -5.759 1.00 32.23 H new ATOM 0 HD23 LEU A 23 13.381 -22.686 -4.835 1.00 32.23 H new ATOM 338 N ILE A 24 12.381 -27.258 -3.155 1.00 4.03 N ATOM 339 CA ILE A 24 11.870 -27.898 -1.961 1.00 14.44 C ATOM 340 C ILE A 24 12.104 -26.995 -0.754 1.00 20.22 C ATOM 341 O ILE A 24 13.069 -26.220 -0.725 1.00 63.42 O ATOM 342 CB ILE A 24 12.559 -29.269 -1.727 1.00 41.31 C ATOM 343 CG1 ILE A 24 11.750 -30.152 -0.771 1.00 51.34 C ATOM 344 CG2 ILE A 24 13.976 -29.086 -1.188 1.00 63.03 C ATOM 345 CD1 ILE A 24 12.428 -31.473 -0.471 1.00 72.04 C ATOM 0 H ILE A 24 13.215 -26.692 -3.000 1.00 4.03 H new ATOM 0 HA ILE A 24 10.801 -28.067 -2.093 1.00 14.44 H new ATOM 0 HB ILE A 24 12.610 -29.769 -2.694 1.00 41.31 H new ATOM 0 HG12 ILE A 24 11.587 -29.613 0.162 1.00 51.34 H new ATOM 0 HG13 ILE A 24 10.768 -30.344 -1.205 1.00 51.34 H new ATOM 0 HG21 ILE A 24 14.435 -30.062 -1.033 1.00 63.03 H new ATOM 0 HG22 ILE A 24 14.567 -28.516 -1.905 1.00 63.03 H new ATOM 0 HG23 ILE A 24 13.938 -28.548 -0.241 1.00 63.03 H new ATOM 0 HD11 ILE A 24 11.807 -32.054 0.211 1.00 72.04 H new ATOM 0 HD12 ILE A 24 12.567 -32.029 -1.398 1.00 72.04 H new ATOM 0 HD13 ILE A 24 13.398 -31.288 -0.010 1.00 72.04 H new ATOM 357 N ASN A 25 11.203 -27.066 0.214 1.00 75.55 N ATOM 358 CA ASN A 25 11.409 -26.437 1.512 1.00 14.42 C ATOM 359 C ASN A 25 11.770 -27.523 2.508 1.00 33.01 C ATOM 360 O ASN A 25 11.323 -28.667 2.362 1.00 70.04 O ATOM 361 CB ASN A 25 10.156 -25.694 1.978 1.00 41.24 C ATOM 362 CG ASN A 25 10.382 -24.885 3.244 1.00 20.01 C ATOM 363 OD1 ASN A 25 11.500 -24.459 3.536 1.00 54.42 O ATOM 364 ND2 ASN A 25 9.321 -24.661 3.998 1.00 44.54 N ATOM 0 H ASN A 25 10.314 -27.558 0.124 1.00 75.55 H new ATOM 0 HA ASN A 25 12.211 -25.703 1.434 1.00 14.42 H new ATOM 0 HB2 ASN A 25 9.818 -25.028 1.184 1.00 41.24 H new ATOM 0 HB3 ASN A 25 9.357 -26.414 2.152 1.00 41.24 H new ATOM 0 HD21 ASN A 25 9.411 -24.118 4.857 1.00 44.54 H new ATOM 0 HD22 ASN A 25 8.412 -25.031 3.722 1.00 44.54 H new ATOM 371 N ASP A 26 12.522 -27.144 3.534 1.00 0.51 N ATOM 372 CA ASP A 26 13.170 -28.099 4.448 1.00 41.45 C ATOM 373 C ASP A 26 12.172 -29.088 5.051 1.00 23.42 C ATOM 374 O ASP A 26 12.535 -30.208 5.418 1.00 60.33 O ATOM 375 CB ASP A 26 13.911 -27.357 5.565 1.00 15.32 C ATOM 376 CG ASP A 26 14.708 -28.302 6.455 1.00 11.14 C ATOM 377 OD1 ASP A 26 15.824 -28.709 6.049 1.00 61.30 O ATOM 378 OD2 ASP A 26 14.234 -28.639 7.557 1.00 61.45 O ATOM 0 H ASP A 26 12.705 -26.167 3.763 1.00 0.51 H new ATOM 0 HA ASP A 26 13.886 -28.670 3.857 1.00 41.45 H new ATOM 0 HB2 ASP A 26 14.584 -26.621 5.125 1.00 15.32 H new ATOM 0 HB3 ASP A 26 13.192 -26.808 6.173 1.00 15.32 H new ATOM 383 N GLU A 27 10.914 -28.674 5.131 1.00 22.54 N ATOM 384 CA GLU A 27 9.824 -29.545 5.570 1.00 61.02 C ATOM 385 C GLU A 27 9.467 -30.578 4.488 1.00 61.13 C ATOM 386 O GLU A 27 8.409 -31.207 4.543 1.00 71.33 O ATOM 387 CB GLU A 27 8.593 -28.697 5.922 1.00 25.02 C ATOM 388 CG GLU A 27 8.791 -27.767 7.122 1.00 4.32 C ATOM 389 CD GLU A 27 9.523 -26.476 6.777 1.00 34.53 C ATOM 390 OE1 GLU A 27 10.770 -26.478 6.724 1.00 73.21 O ATOM 391 OE2 GLU A 27 8.851 -25.446 6.568 1.00 24.01 O ATOM 0 H GLU A 27 10.618 -27.727 4.894 1.00 22.54 H new ATOM 0 HA GLU A 27 10.154 -30.089 6.455 1.00 61.02 H new ATOM 0 HB2 GLU A 27 8.319 -28.098 5.054 1.00 25.02 H new ATOM 0 HB3 GLU A 27 7.755 -29.362 6.127 1.00 25.02 H new ATOM 0 HG2 GLU A 27 7.817 -27.521 7.545 1.00 4.32 H new ATOM 0 HG3 GLU A 27 9.349 -28.297 7.894 1.00 4.32 H new ATOM 398 N GLU A 28 10.377 -30.752 3.523 1.00 74.33 N ATOM 399 CA GLU A 28 10.190 -31.640 2.380 1.00 5.20 C ATOM 400 C GLU A 28 9.002 -31.194 1.537 1.00 42.14 C ATOM 401 O GLU A 28 8.303 -32.008 0.931 1.00 30.30 O ATOM 402 CB GLU A 28 10.063 -33.107 2.821 1.00 11.13 C ATOM 403 CG GLU A 28 11.353 -33.657 3.424 1.00 44.12 C ATOM 404 CD GLU A 28 11.317 -35.158 3.651 1.00 45.01 C ATOM 405 OE1 GLU A 28 11.679 -35.916 2.727 1.00 15.51 O ATOM 406 OE2 GLU A 28 10.948 -35.589 4.759 1.00 33.23 O ATOM 0 H GLU A 28 11.276 -30.271 3.518 1.00 74.33 H new ATOM 0 HA GLU A 28 11.080 -31.576 1.754 1.00 5.20 H new ATOM 0 HB2 GLU A 28 9.260 -33.193 3.553 1.00 11.13 H new ATOM 0 HB3 GLU A 28 9.780 -33.716 1.963 1.00 11.13 H new ATOM 0 HG2 GLU A 28 12.186 -33.416 2.764 1.00 44.12 H new ATOM 0 HG3 GLU A 28 11.544 -33.157 4.374 1.00 44.12 H new ATOM 413 N GLN A 29 8.812 -29.878 1.465 1.00 64.21 N ATOM 414 CA GLN A 29 7.709 -29.311 0.704 1.00 51.25 C ATOM 415 C GLN A 29 8.134 -29.115 -0.754 1.00 33.51 C ATOM 416 O GLN A 29 9.050 -28.348 -1.038 1.00 74.21 O ATOM 417 CB GLN A 29 7.265 -27.975 1.320 1.00 71.23 C ATOM 418 CG GLN A 29 5.773 -27.720 1.201 1.00 15.21 C ATOM 419 CD GLN A 29 5.272 -27.753 -0.234 1.00 15.23 C ATOM 420 OE1 GLN A 29 4.883 -28.805 -0.750 1.00 50.34 O ATOM 421 NE2 GLN A 29 5.283 -26.605 -0.891 1.00 41.25 N ATOM 0 H GLN A 29 9.408 -29.189 1.924 1.00 64.21 H new ATOM 0 HA GLN A 29 6.864 -29.999 0.736 1.00 51.25 H new ATOM 0 HB2 GLN A 29 7.546 -27.958 2.373 1.00 71.23 H new ATOM 0 HB3 GLN A 29 7.805 -27.162 0.833 1.00 71.23 H new ATOM 0 HG2 GLN A 29 5.236 -28.468 1.784 1.00 15.21 H new ATOM 0 HG3 GLN A 29 5.541 -26.749 1.638 1.00 15.21 H new ATOM 0 HE21 GLN A 29 5.612 -25.757 -0.430 1.00 41.25 H new ATOM 0 HE22 GLN A 29 4.963 -26.568 -1.859 1.00 41.25 H new ATOM 430 N HIS A 30 7.448 -29.790 -1.666 1.00 71.42 N ATOM 431 CA HIS A 30 7.801 -29.771 -3.088 1.00 42.33 C ATOM 432 C HIS A 30 7.185 -28.564 -3.799 1.00 72.03 C ATOM 433 O HIS A 30 6.026 -28.218 -3.556 1.00 21.01 O ATOM 434 CB HIS A 30 7.345 -31.076 -3.764 1.00 50.11 C ATOM 435 CG HIS A 30 5.960 -31.520 -3.375 1.00 63.33 C ATOM 436 ND1 HIS A 30 4.866 -30.677 -3.344 1.00 62.20 N ATOM 437 CD2 HIS A 30 5.503 -32.734 -2.981 1.00 60.32 C ATOM 438 CE1 HIS A 30 3.801 -31.355 -2.953 1.00 74.33 C ATOM 439 NE2 HIS A 30 4.162 -32.601 -2.726 1.00 40.22 N ATOM 0 H HIS A 30 6.634 -30.365 -1.448 1.00 71.42 H new ATOM 0 HA HIS A 30 8.885 -29.688 -3.165 1.00 42.33 H new ATOM 0 HB2 HIS A 30 7.382 -30.944 -4.845 1.00 50.11 H new ATOM 0 HB3 HIS A 30 8.052 -31.868 -3.515 1.00 50.11 H new ATOM 0 HD1 HIS A 30 4.878 -29.686 -3.585 1.00 62.20 H new ATOM 0 HD2 HIS A 30 6.086 -33.638 -2.886 1.00 60.32 H new ATOM 0 HE1 HIS A 30 2.804 -30.955 -2.839 1.00 74.33 H new ATOM 448 N SER A 31 7.961 -27.938 -4.684 1.00 35.33 N ATOM 449 CA SER A 31 7.510 -26.758 -5.422 1.00 44.32 C ATOM 450 C SER A 31 8.184 -26.683 -6.797 1.00 41.34 C ATOM 451 O SER A 31 9.059 -27.492 -7.117 1.00 42.53 O ATOM 452 CB SER A 31 7.815 -25.496 -4.608 1.00 53.22 C ATOM 453 OG SER A 31 9.174 -25.473 -4.206 1.00 51.33 O ATOM 0 H SER A 31 8.912 -28.231 -4.908 1.00 35.33 H new ATOM 0 HA SER A 31 6.434 -26.833 -5.580 1.00 44.32 H new ATOM 0 HB2 SER A 31 7.592 -24.611 -5.204 1.00 53.22 H new ATOM 0 HB3 SER A 31 7.171 -25.460 -3.730 1.00 53.22 H new ATOM 0 HG SER A 31 9.229 -25.253 -3.253 1.00 51.33 H new ATOM 459 N LEU A 32 7.779 -25.700 -7.598 1.00 3.13 N ATOM 460 CA LEU A 32 8.297 -25.525 -8.954 1.00 2.12 C ATOM 461 C LEU A 32 8.473 -24.034 -9.244 1.00 23.13 C ATOM 462 O LEU A 32 7.571 -23.241 -8.963 1.00 0.03 O ATOM 463 CB LEU A 32 7.322 -26.154 -9.965 1.00 20.23 C ATOM 464 CG LEU A 32 7.778 -26.137 -11.433 1.00 74.50 C ATOM 465 CD1 LEU A 32 9.048 -26.962 -11.614 1.00 31.30 C ATOM 466 CD2 LEU A 32 6.665 -26.642 -12.351 1.00 54.31 C ATOM 0 H LEU A 32 7.085 -25.004 -7.327 1.00 3.13 H new ATOM 0 HA LEU A 32 9.264 -26.020 -9.044 1.00 2.12 H new ATOM 0 HB2 LEU A 32 7.142 -27.188 -9.672 1.00 20.23 H new ATOM 0 HB3 LEU A 32 6.368 -25.632 -9.894 1.00 20.23 H new ATOM 0 HG LEU A 32 8.002 -25.106 -11.708 1.00 74.50 H new ATOM 0 HD11 LEU A 32 9.353 -26.936 -12.660 1.00 31.30 H new ATOM 0 HD12 LEU A 32 9.843 -26.547 -10.994 1.00 31.30 H new ATOM 0 HD13 LEU A 32 8.857 -27.993 -11.317 1.00 31.30 H new ATOM 0 HD21 LEU A 32 7.009 -26.622 -13.385 1.00 54.31 H new ATOM 0 HD22 LEU A 32 6.402 -27.663 -12.076 1.00 54.31 H new ATOM 0 HD23 LEU A 32 5.789 -26.001 -12.247 1.00 54.31 H new ATOM 478 N TRP A 33 9.632 -23.651 -9.782 1.00 3.12 N ATOM 479 CA TRP A 33 9.911 -22.245 -10.084 1.00 32.24 C ATOM 480 C TRP A 33 10.369 -22.080 -11.540 1.00 54.31 C ATOM 481 O TRP A 33 11.203 -22.851 -12.019 1.00 25.10 O ATOM 482 CB TRP A 33 10.990 -21.717 -9.129 1.00 63.34 C ATOM 483 CG TRP A 33 10.937 -20.234 -8.908 1.00 1.25 C ATOM 484 CD1 TRP A 33 11.851 -19.308 -9.314 1.00 61.25 C ATOM 485 CD2 TRP A 33 9.902 -19.506 -8.232 1.00 60.41 C ATOM 486 NE1 TRP A 33 11.459 -18.054 -8.917 1.00 2.11 N ATOM 487 CE2 TRP A 33 10.266 -18.148 -8.254 1.00 44.30 C ATOM 488 CE3 TRP A 33 8.709 -19.872 -7.603 1.00 13.51 C ATOM 489 CZ2 TRP A 33 9.480 -17.154 -7.678 1.00 54.44 C ATOM 490 CZ3 TRP A 33 7.927 -18.887 -7.031 1.00 3.41 C ATOM 491 CH2 TRP A 33 8.317 -17.541 -7.071 1.00 1.12 C ATOM 0 H TRP A 33 10.390 -24.291 -10.017 1.00 3.12 H new ATOM 0 HA TRP A 33 8.995 -21.671 -9.948 1.00 32.24 H new ATOM 0 HB2 TRP A 33 10.888 -22.221 -8.168 1.00 63.34 H new ATOM 0 HB3 TRP A 33 11.971 -21.980 -9.525 1.00 63.34 H new ATOM 0 HD1 TRP A 33 12.752 -19.529 -9.867 1.00 61.25 H new ATOM 0 HE1 TRP A 33 11.974 -17.191 -9.089 1.00 2.11 H new ATOM 0 HE3 TRP A 33 8.403 -20.907 -7.565 1.00 13.51 H new ATOM 0 HZ2 TRP A 33 9.777 -16.116 -7.709 1.00 54.44 H new ATOM 0 HZ3 TRP A 33 7.001 -19.158 -6.546 1.00 3.41 H new ATOM 0 HH2 TRP A 33 7.686 -16.794 -6.613 1.00 1.12 H new ATOM 502 N PRO A 34 9.823 -21.078 -12.268 1.00 25.13 N ATOM 503 CA PRO A 34 10.183 -20.824 -13.666 1.00 42.25 C ATOM 504 C PRO A 34 11.506 -20.065 -13.813 1.00 14.23 C ATOM 505 O PRO A 34 11.915 -19.319 -12.921 1.00 50.31 O ATOM 506 CB PRO A 34 9.010 -19.976 -14.170 1.00 31.40 C ATOM 507 CG PRO A 34 8.578 -19.206 -12.970 1.00 22.21 C ATOM 508 CD PRO A 34 8.805 -20.116 -11.784 1.00 51.42 C ATOM 0 HA PRO A 34 10.339 -21.747 -14.224 1.00 42.25 H new ATOM 0 HB2 PRO A 34 9.316 -19.314 -14.980 1.00 31.40 H new ATOM 0 HB3 PRO A 34 8.203 -20.600 -14.555 1.00 31.40 H new ATOM 0 HG2 PRO A 34 9.153 -18.285 -12.870 1.00 22.21 H new ATOM 0 HG3 PRO A 34 7.529 -18.920 -13.047 1.00 22.21 H new ATOM 0 HD2 PRO A 34 9.160 -19.561 -10.916 1.00 51.42 H new ATOM 0 HD3 PRO A 34 7.886 -20.621 -11.486 1.00 51.42 H new ATOM 516 N THR A 35 12.155 -20.243 -14.963 1.00 20.31 N ATOM 517 CA THR A 35 13.446 -19.614 -15.251 1.00 14.53 C ATOM 518 C THR A 35 13.347 -18.089 -15.259 1.00 24.53 C ATOM 519 O THR A 35 14.326 -17.391 -14.997 1.00 70.21 O ATOM 520 CB THR A 35 13.980 -20.092 -16.619 1.00 2.34 C ATOM 521 OG1 THR A 35 12.930 -20.004 -17.593 1.00 13.41 O ATOM 522 CG2 THR A 35 14.499 -21.527 -16.549 1.00 20.12 C ATOM 0 H THR A 35 11.802 -20.827 -15.721 1.00 20.31 H new ATOM 0 HA THR A 35 14.132 -19.910 -14.457 1.00 14.53 H new ATOM 0 HB THR A 35 14.813 -19.450 -16.905 1.00 2.34 H new ATOM 0 HG1 THR A 35 13.265 -20.305 -18.463 1.00 13.41 H new ATOM 0 HG21 THR A 35 14.867 -21.829 -17.530 1.00 20.12 H new ATOM 0 HG22 THR A 35 15.310 -21.585 -15.823 1.00 20.12 H new ATOM 0 HG23 THR A 35 13.691 -22.192 -16.244 1.00 20.12 H new ATOM 530 N PHE A 36 12.154 -17.587 -15.545 1.00 54.32 N ATOM 531 CA PHE A 36 11.922 -16.151 -15.691 1.00 23.33 C ATOM 532 C PHE A 36 12.001 -15.423 -14.349 1.00 20.31 C ATOM 533 O PHE A 36 12.007 -14.190 -14.303 1.00 11.01 O ATOM 534 CB PHE A 36 10.555 -15.915 -16.344 1.00 71.31 C ATOM 535 CG PHE A 36 10.351 -16.723 -17.597 1.00 0.31 C ATOM 536 CD1 PHE A 36 10.998 -16.374 -18.772 1.00 21.12 C ATOM 537 CD2 PHE A 36 9.527 -17.841 -17.596 1.00 72.31 C ATOM 538 CE1 PHE A 36 10.826 -17.118 -19.920 1.00 35.02 C ATOM 539 CE2 PHE A 36 9.353 -18.590 -18.744 1.00 4.13 C ATOM 540 CZ PHE A 36 10.004 -18.228 -19.907 1.00 61.34 C ATOM 0 H PHE A 36 11.320 -18.158 -15.683 1.00 54.32 H new ATOM 0 HA PHE A 36 12.708 -15.745 -16.328 1.00 23.33 H new ATOM 0 HB2 PHE A 36 9.770 -16.161 -15.629 1.00 71.31 H new ATOM 0 HB3 PHE A 36 10.450 -14.856 -16.581 1.00 71.31 H new ATOM 0 HD1 PHE A 36 11.645 -15.509 -18.789 1.00 21.12 H new ATOM 0 HD2 PHE A 36 9.017 -18.128 -16.688 1.00 72.31 H new ATOM 0 HE1 PHE A 36 11.334 -16.833 -20.829 1.00 35.02 H new ATOM 0 HE2 PHE A 36 8.709 -19.457 -18.732 1.00 4.13 H new ATOM 0 HZ PHE A 36 9.870 -18.812 -20.805 1.00 61.34 H new ATOM 550 N ALA A 37 12.058 -16.181 -13.260 1.00 31.31 N ATOM 551 CA ALA A 37 12.111 -15.603 -11.923 1.00 2.32 C ATOM 552 C ALA A 37 13.304 -16.152 -11.147 1.00 65.11 C ATOM 553 O ALA A 37 13.736 -17.283 -11.376 1.00 71.31 O ATOM 554 CB ALA A 37 10.811 -15.879 -11.181 1.00 32.12 C ATOM 0 H ALA A 37 12.069 -17.201 -13.277 1.00 31.31 H new ATOM 0 HA ALA A 37 12.236 -14.524 -12.014 1.00 2.32 H new ATOM 0 HB1 ALA A 37 10.862 -15.443 -10.183 1.00 32.12 H new ATOM 0 HB2 ALA A 37 9.979 -15.437 -11.729 1.00 32.12 H new ATOM 0 HB3 ALA A 37 10.660 -16.955 -11.099 1.00 32.12 H new ATOM 560 N ASP A 38 13.832 -15.344 -10.236 1.00 62.40 N ATOM 561 CA ASP A 38 14.964 -15.744 -9.398 1.00 71.51 C ATOM 562 C ASP A 38 14.489 -16.627 -8.254 1.00 32.04 C ATOM 563 O ASP A 38 13.337 -16.531 -7.827 1.00 55.21 O ATOM 564 CB ASP A 38 15.692 -14.509 -8.852 1.00 73.44 C ATOM 565 CG ASP A 38 16.793 -14.850 -7.853 1.00 11.53 C ATOM 566 OD1 ASP A 38 17.712 -15.623 -8.204 1.00 12.15 O ATOM 567 OD2 ASP A 38 16.747 -14.343 -6.713 1.00 71.03 O ATOM 0 H ASP A 38 13.493 -14.399 -10.055 1.00 62.40 H new ATOM 0 HA ASP A 38 15.663 -16.313 -10.011 1.00 71.51 H new ATOM 0 HB2 ASP A 38 16.125 -13.954 -9.684 1.00 73.44 H new ATOM 0 HB3 ASP A 38 14.967 -13.851 -8.373 1.00 73.44 H new ATOM 572 N VAL A 39 15.380 -17.483 -7.780 1.00 54.22 N ATOM 573 CA VAL A 39 15.063 -18.438 -6.723 1.00 43.22 C ATOM 574 C VAL A 39 14.516 -17.720 -5.483 1.00 15.13 C ATOM 575 O VAL A 39 15.179 -16.839 -4.934 1.00 15.20 O ATOM 576 CB VAL A 39 16.315 -19.266 -6.337 1.00 24.11 C ATOM 577 CG1 VAL A 39 15.998 -20.258 -5.217 1.00 4.21 C ATOM 578 CG2 VAL A 39 16.877 -19.990 -7.560 1.00 12.12 C ATOM 0 H VAL A 39 16.342 -17.538 -8.114 1.00 54.22 H new ATOM 0 HA VAL A 39 14.297 -19.112 -7.105 1.00 43.22 H new ATOM 0 HB VAL A 39 17.074 -18.577 -5.966 1.00 24.11 H new ATOM 0 HG11 VAL A 39 16.895 -20.824 -4.968 1.00 4.21 H new ATOM 0 HG12 VAL A 39 15.655 -19.715 -4.336 1.00 4.21 H new ATOM 0 HG13 VAL A 39 15.217 -20.943 -5.548 1.00 4.21 H new ATOM 0 HG21 VAL A 39 17.756 -20.566 -7.270 1.00 12.12 H new ATOM 0 HG22 VAL A 39 16.120 -20.662 -7.965 1.00 12.12 H new ATOM 0 HG23 VAL A 39 17.157 -19.259 -8.319 1.00 12.12 H new ATOM 588 N PRO A 40 13.297 -18.080 -5.033 1.00 15.15 N ATOM 589 CA PRO A 40 12.659 -17.433 -3.884 1.00 14.42 C ATOM 590 C PRO A 40 13.332 -17.810 -2.561 1.00 75.04 C ATOM 591 O PRO A 40 13.462 -18.997 -2.220 1.00 54.23 O ATOM 592 CB PRO A 40 11.211 -17.947 -3.939 1.00 2.52 C ATOM 593 CG PRO A 40 11.307 -19.264 -4.627 1.00 3.34 C ATOM 594 CD PRO A 40 12.450 -19.147 -5.605 1.00 13.40 C ATOM 0 HA PRO A 40 12.730 -16.346 -3.930 1.00 14.42 H new ATOM 0 HB2 PRO A 40 10.789 -18.052 -2.939 1.00 2.52 H new ATOM 0 HB3 PRO A 40 10.567 -17.259 -4.487 1.00 2.52 H new ATOM 0 HG2 PRO A 40 11.489 -20.065 -3.910 1.00 3.34 H new ATOM 0 HG3 PRO A 40 10.377 -19.502 -5.143 1.00 3.34 H new ATOM 0 HD2 PRO A 40 12.996 -20.086 -5.696 1.00 13.40 H new ATOM 0 HD3 PRO A 40 12.097 -18.886 -6.603 1.00 13.40 H new ATOM 602 N ALA A 41 13.767 -16.789 -1.830 1.00 33.41 N ATOM 603 CA ALA A 41 14.404 -16.982 -0.535 1.00 52.11 C ATOM 604 C ALA A 41 13.539 -17.866 0.361 1.00 43.14 C ATOM 605 O ALA A 41 12.342 -17.610 0.539 1.00 23.12 O ATOM 606 CB ALA A 41 14.668 -15.637 0.133 1.00 52.40 C ATOM 0 H ALA A 41 13.688 -15.813 -2.116 1.00 33.41 H new ATOM 0 HA ALA A 41 15.359 -17.483 -0.691 1.00 52.11 H new ATOM 0 HB1 ALA A 41 15.144 -15.798 1.100 1.00 52.40 H new ATOM 0 HB2 ALA A 41 15.324 -15.039 -0.500 1.00 52.40 H new ATOM 0 HB3 ALA A 41 13.724 -15.111 0.277 1.00 52.40 H new ATOM 612 N GLY A 42 14.154 -18.901 0.923 1.00 10.21 N ATOM 613 CA GLY A 42 13.434 -19.862 1.739 1.00 25.41 C ATOM 614 C GLY A 42 13.309 -21.213 1.062 1.00 61.12 C ATOM 615 O GLY A 42 13.140 -22.235 1.733 1.00 34.40 O ATOM 0 H GLY A 42 15.151 -19.093 0.826 1.00 10.21 H new ATOM 0 HA2 GLY A 42 13.948 -19.982 2.693 1.00 25.41 H new ATOM 0 HA3 GLY A 42 12.439 -19.475 1.959 1.00 25.41 H new ATOM 619 N TRP A 43 13.395 -21.228 -0.267 1.00 42.44 N ATOM 620 CA TRP A 43 13.306 -22.473 -1.028 1.00 35.33 C ATOM 621 C TRP A 43 14.669 -22.837 -1.610 1.00 5.14 C ATOM 622 O TRP A 43 15.489 -21.955 -1.878 1.00 44.43 O ATOM 623 CB TRP A 43 12.269 -22.328 -2.147 1.00 0.31 C ATOM 624 CG TRP A 43 10.895 -21.992 -1.639 1.00 11.10 C ATOM 625 CD1 TRP A 43 10.409 -20.749 -1.351 1.00 10.04 C ATOM 626 CD2 TRP A 43 9.836 -22.912 -1.350 1.00 4.32 C ATOM 627 NE1 TRP A 43 9.113 -20.840 -0.906 1.00 32.12 N ATOM 628 CE2 TRP A 43 8.738 -22.159 -0.897 1.00 30.42 C ATOM 629 CE3 TRP A 43 9.710 -24.301 -1.435 1.00 65.54 C ATOM 630 CZ2 TRP A 43 7.530 -22.748 -0.529 1.00 31.21 C ATOM 631 CZ3 TRP A 43 8.511 -24.885 -1.069 1.00 1.13 C ATOM 632 CH2 TRP A 43 7.436 -24.109 -0.620 1.00 1.41 C ATOM 0 H TRP A 43 13.526 -20.393 -0.839 1.00 42.44 H new ATOM 0 HA TRP A 43 12.992 -23.274 -0.359 1.00 35.33 H new ATOM 0 HB2 TRP A 43 12.595 -21.550 -2.837 1.00 0.31 H new ATOM 0 HB3 TRP A 43 12.223 -23.258 -2.714 1.00 0.31 H new ATOM 0 HD1 TRP A 43 10.963 -19.828 -1.458 1.00 10.04 H new ATOM 0 HE1 TRP A 43 8.525 -20.054 -0.628 1.00 32.12 H new ATOM 0 HE3 TRP A 43 10.534 -24.908 -1.780 1.00 65.54 H new ATOM 0 HZ2 TRP A 43 6.698 -22.151 -0.184 1.00 31.21 H new ATOM 0 HZ3 TRP A 43 8.402 -25.958 -1.131 1.00 1.13 H new ATOM 0 HH2 TRP A 43 6.513 -24.595 -0.340 1.00 1.41 H new ATOM 643 N ARG A 44 14.915 -24.136 -1.789 1.00 11.32 N ATOM 644 CA ARG A 44 16.175 -24.607 -2.364 1.00 5.43 C ATOM 645 C ARG A 44 15.896 -25.419 -3.630 1.00 3.31 C ATOM 646 O ARG A 44 14.941 -26.197 -3.678 1.00 13.14 O ATOM 647 CB ARG A 44 16.962 -25.446 -1.339 1.00 25.21 C ATOM 648 CG ARG A 44 16.417 -26.855 -1.110 1.00 12.21 C ATOM 649 CD ARG A 44 17.180 -27.600 -0.019 1.00 42.25 C ATOM 650 NE ARG A 44 16.913 -27.065 1.321 1.00 33.10 N ATOM 651 CZ ARG A 44 16.773 -27.824 2.415 1.00 75.23 C ATOM 652 NH1 ARG A 44 16.837 -29.147 2.325 1.00 51.22 N ATOM 653 NH2 ARG A 44 16.565 -27.257 3.598 1.00 70.20 N ATOM 0 H ARG A 44 14.260 -24.879 -1.545 1.00 11.32 H new ATOM 0 HA ARG A 44 16.786 -23.744 -2.628 1.00 5.43 H new ATOM 0 HB2 ARG A 44 17.997 -25.522 -1.671 1.00 25.21 H new ATOM 0 HB3 ARG A 44 16.971 -24.916 -0.387 1.00 25.21 H new ATOM 0 HG2 ARG A 44 15.363 -26.795 -0.837 1.00 12.21 H new ATOM 0 HG3 ARG A 44 16.474 -27.420 -2.040 1.00 12.21 H new ATOM 0 HD2 ARG A 44 16.908 -28.655 -0.046 1.00 42.25 H new ATOM 0 HD3 ARG A 44 18.249 -27.541 -0.223 1.00 42.25 H new ATOM 0 HE ARG A 44 16.829 -26.054 1.425 1.00 33.10 H new ATOM 0 HH11 ARG A 44 16.993 -29.590 1.419 1.00 51.22 H new ATOM 0 HH12 ARG A 44 16.730 -29.721 3.161 1.00 51.22 H new ATOM 0 HH21 ARG A 44 16.512 -26.241 3.674 1.00 70.20 H new ATOM 0 HH22 ARG A 44 16.459 -27.837 4.430 1.00 70.20 H new ATOM 667 N VAL A 45 16.725 -25.232 -4.652 1.00 33.52 N ATOM 668 CA VAL A 45 16.520 -25.880 -5.951 1.00 3.11 C ATOM 669 C VAL A 45 17.090 -27.299 -5.954 1.00 0.20 C ATOM 670 O VAL A 45 18.307 -27.490 -5.864 1.00 14.01 O ATOM 671 CB VAL A 45 17.174 -25.071 -7.101 1.00 42.52 C ATOM 672 CG1 VAL A 45 16.907 -25.730 -8.452 1.00 31.31 C ATOM 673 CG2 VAL A 45 16.680 -23.627 -7.093 1.00 40.23 C ATOM 0 H VAL A 45 17.551 -24.634 -4.609 1.00 33.52 H new ATOM 0 HA VAL A 45 15.443 -25.921 -6.115 1.00 3.11 H new ATOM 0 HB VAL A 45 18.252 -25.063 -6.939 1.00 42.52 H new ATOM 0 HG11 VAL A 45 17.376 -25.143 -9.242 1.00 31.31 H new ATOM 0 HG12 VAL A 45 17.322 -26.738 -8.453 1.00 31.31 H new ATOM 0 HG13 VAL A 45 15.832 -25.780 -8.626 1.00 31.31 H new ATOM 0 HG21 VAL A 45 17.151 -23.077 -7.908 1.00 40.23 H new ATOM 0 HG22 VAL A 45 15.598 -23.612 -7.223 1.00 40.23 H new ATOM 0 HG23 VAL A 45 16.938 -23.160 -6.143 1.00 40.23 H new ATOM 683 N VAL A 46 16.208 -28.287 -6.066 1.00 33.24 N ATOM 684 CA VAL A 46 16.616 -29.696 -6.045 1.00 13.35 C ATOM 685 C VAL A 46 16.924 -30.189 -7.453 1.00 21.32 C ATOM 686 O VAL A 46 17.812 -31.022 -7.663 1.00 22.43 O ATOM 687 CB VAL A 46 15.520 -30.600 -5.415 1.00 43.02 C ATOM 688 CG1 VAL A 46 14.923 -29.928 -4.194 1.00 54.42 C ATOM 689 CG2 VAL A 46 14.421 -30.952 -6.417 1.00 11.10 C ATOM 0 H VAL A 46 15.204 -28.142 -6.173 1.00 33.24 H new ATOM 0 HA VAL A 46 17.515 -29.759 -5.431 1.00 13.35 H new ATOM 0 HB VAL A 46 15.998 -31.532 -5.115 1.00 43.02 H new ATOM 0 HG11 VAL A 46 14.157 -30.572 -3.762 1.00 54.42 H new ATOM 0 HG12 VAL A 46 15.706 -29.751 -3.457 1.00 54.42 H new ATOM 0 HG13 VAL A 46 14.477 -28.977 -4.484 1.00 54.42 H new ATOM 0 HG21 VAL A 46 13.677 -31.585 -5.933 1.00 11.10 H new ATOM 0 HG22 VAL A 46 13.945 -30.038 -6.771 1.00 11.10 H new ATOM 0 HG23 VAL A 46 14.856 -31.485 -7.262 1.00 11.10 H new ATOM 699 N PHE A 47 16.177 -29.661 -8.413 1.00 63.21 N ATOM 700 CA PHE A 47 16.310 -30.046 -9.809 1.00 72.55 C ATOM 701 C PHE A 47 16.487 -28.782 -10.639 1.00 11.21 C ATOM 702 O PHE A 47 15.623 -27.910 -10.609 1.00 10.30 O ATOM 703 CB PHE A 47 15.051 -30.815 -10.261 1.00 21.25 C ATOM 704 CG PHE A 47 15.228 -31.671 -11.497 1.00 31.24 C ATOM 705 CD1 PHE A 47 15.847 -31.176 -12.635 1.00 33.42 C ATOM 706 CD2 PHE A 47 14.766 -32.981 -11.514 1.00 35.11 C ATOM 707 CE1 PHE A 47 16.001 -31.964 -13.759 1.00 40.53 C ATOM 708 CE2 PHE A 47 14.917 -33.773 -12.636 1.00 61.52 C ATOM 709 CZ PHE A 47 15.536 -33.264 -13.761 1.00 51.14 C ATOM 0 H PHE A 47 15.462 -28.954 -8.245 1.00 63.21 H new ATOM 0 HA PHE A 47 17.174 -30.697 -9.942 1.00 72.55 H new ATOM 0 HB2 PHE A 47 14.720 -31.453 -9.441 1.00 21.25 H new ATOM 0 HB3 PHE A 47 14.253 -30.096 -10.447 1.00 21.25 H new ATOM 0 HD1 PHE A 47 16.214 -30.160 -12.643 1.00 33.42 H new ATOM 0 HD2 PHE A 47 14.282 -33.386 -10.638 1.00 35.11 H new ATOM 0 HE1 PHE A 47 16.486 -31.563 -14.637 1.00 40.53 H new ATOM 0 HE2 PHE A 47 14.551 -34.789 -12.633 1.00 61.52 H new ATOM 0 HZ PHE A 47 15.656 -33.881 -14.639 1.00 51.14 H new ATOM 719 N GLY A 48 17.615 -28.677 -11.346 1.00 65.51 N ATOM 720 CA GLY A 48 17.867 -27.525 -12.200 1.00 3.32 C ATOM 721 C GLY A 48 16.840 -27.396 -13.312 1.00 73.14 C ATOM 722 O GLY A 48 15.890 -28.181 -13.379 1.00 32.53 O ATOM 0 H GLY A 48 18.361 -29.373 -11.341 1.00 65.51 H new ATOM 0 HA2 GLY A 48 17.860 -26.618 -11.595 1.00 3.32 H new ATOM 0 HA3 GLY A 48 18.862 -27.609 -12.636 1.00 3.32 H new ATOM 726 N GLU A 49 17.025 -26.414 -14.190 1.00 43.12 N ATOM 727 CA GLU A 49 16.079 -26.176 -15.275 1.00 43.14 C ATOM 728 C GLU A 49 15.868 -27.436 -16.123 1.00 60.45 C ATOM 729 O GLU A 49 16.822 -28.117 -16.513 1.00 2.22 O ATOM 730 CB GLU A 49 16.508 -24.967 -16.137 1.00 51.44 C ATOM 731 CG GLU A 49 18.001 -24.893 -16.478 1.00 44.04 C ATOM 732 CD GLU A 49 18.451 -25.916 -17.512 1.00 14.21 C ATOM 733 OE1 GLU A 49 17.877 -25.936 -18.621 1.00 54.24 O ATOM 734 OE2 GLU A 49 19.404 -26.679 -17.230 1.00 63.23 O ATOM 0 H GLU A 49 17.818 -25.773 -14.171 1.00 43.12 H new ATOM 0 HA GLU A 49 15.117 -25.929 -14.827 1.00 43.14 H new ATOM 0 HB2 GLU A 49 15.942 -24.988 -17.068 1.00 51.44 H new ATOM 0 HB3 GLU A 49 16.227 -24.053 -15.614 1.00 51.44 H new ATOM 0 HG2 GLU A 49 18.230 -23.893 -16.847 1.00 44.04 H new ATOM 0 HG3 GLU A 49 18.579 -25.036 -15.565 1.00 44.04 H new ATOM 741 N ALA A 50 14.600 -27.757 -16.354 1.00 15.04 N ATOM 742 CA ALA A 50 14.205 -28.911 -17.148 1.00 15.21 C ATOM 743 C ALA A 50 12.824 -28.674 -17.743 1.00 3.12 C ATOM 744 O ALA A 50 12.107 -27.775 -17.303 1.00 24.11 O ATOM 745 CB ALA A 50 14.209 -30.176 -16.294 1.00 15.15 C ATOM 0 H ALA A 50 13.813 -27.219 -15.992 1.00 15.04 H new ATOM 0 HA ALA A 50 14.922 -29.047 -17.957 1.00 15.21 H new ATOM 0 HB1 ALA A 50 13.911 -31.028 -16.905 1.00 15.15 H new ATOM 0 HB2 ALA A 50 15.211 -30.345 -15.899 1.00 15.15 H new ATOM 0 HB3 ALA A 50 13.508 -30.059 -15.468 1.00 15.15 H new ATOM 751 N SER A 51 12.461 -29.461 -18.748 1.00 24.24 N ATOM 752 CA SER A 51 11.139 -29.373 -19.351 1.00 52.43 C ATOM 753 C SER A 51 10.052 -29.583 -18.294 1.00 62.51 C ATOM 754 O SER A 51 10.189 -30.437 -17.409 1.00 55.12 O ATOM 755 CB SER A 51 11.007 -30.394 -20.488 1.00 22.31 C ATOM 756 OG SER A 51 11.493 -31.670 -20.100 1.00 22.35 O ATOM 0 H SER A 51 13.066 -30.169 -19.163 1.00 24.24 H new ATOM 0 HA SER A 51 11.010 -28.376 -19.771 1.00 52.43 H new ATOM 0 HB2 SER A 51 9.961 -30.477 -20.785 1.00 22.31 H new ATOM 0 HB3 SER A 51 11.559 -30.043 -21.360 1.00 22.31 H new ATOM 0 HG SER A 51 11.393 -32.298 -20.845 1.00 22.35 H new ATOM 762 N ARG A 52 8.979 -28.803 -18.409 1.00 22.34 N ATOM 763 CA ARG A 52 7.883 -28.799 -17.439 1.00 33.32 C ATOM 764 C ARG A 52 7.435 -30.225 -17.102 1.00 54.14 C ATOM 765 O ARG A 52 7.168 -30.537 -15.942 1.00 52.31 O ATOM 766 CB ARG A 52 6.716 -27.969 -18.013 1.00 3.52 C ATOM 767 CG ARG A 52 5.512 -27.750 -17.088 1.00 42.23 C ATOM 768 CD ARG A 52 4.595 -28.960 -17.034 1.00 23.53 C ATOM 769 NE ARG A 52 3.292 -28.645 -16.439 1.00 22.00 N ATOM 770 CZ ARG A 52 2.284 -29.514 -16.318 1.00 21.21 C ATOM 771 NH1 ARG A 52 2.429 -30.772 -16.721 1.00 61.40 N ATOM 772 NH2 ARG A 52 1.128 -29.122 -15.798 1.00 1.50 N ATOM 0 H ARG A 52 8.844 -28.152 -19.182 1.00 22.34 H new ATOM 0 HA ARG A 52 8.226 -28.347 -16.508 1.00 33.32 H new ATOM 0 HB2 ARG A 52 7.103 -26.993 -18.306 1.00 3.52 H new ATOM 0 HB3 ARG A 52 6.364 -28.458 -18.921 1.00 3.52 H new ATOM 0 HG2 ARG A 52 5.866 -27.521 -16.083 1.00 42.23 H new ATOM 0 HG3 ARG A 52 4.946 -26.884 -17.431 1.00 42.23 H new ATOM 0 HD2 ARG A 52 4.447 -29.347 -18.042 1.00 23.53 H new ATOM 0 HD3 ARG A 52 5.074 -29.751 -16.456 1.00 23.53 H new ATOM 0 HE ARG A 52 3.145 -27.697 -16.094 1.00 22.00 H new ATOM 0 HH11 ARG A 52 3.314 -31.079 -17.125 1.00 61.40 H new ATOM 0 HH12 ARG A 52 1.656 -31.430 -16.626 1.00 61.40 H new ATOM 0 HH21 ARG A 52 1.008 -28.157 -15.490 1.00 1.50 H new ATOM 0 HH22 ARG A 52 0.359 -29.786 -15.706 1.00 1.50 H new ATOM 786 N ALA A 53 7.363 -31.085 -18.114 1.00 30.50 N ATOM 787 CA ALA A 53 6.928 -32.469 -17.919 1.00 22.15 C ATOM 788 C ALA A 53 7.869 -33.212 -16.972 1.00 62.54 C ATOM 789 O ALA A 53 7.420 -33.848 -16.018 1.00 54.12 O ATOM 790 CB ALA A 53 6.830 -33.190 -19.262 1.00 32.44 C ATOM 0 H ALA A 53 7.600 -30.850 -19.078 1.00 30.50 H new ATOM 0 HA ALA A 53 5.939 -32.454 -17.461 1.00 22.15 H new ATOM 0 HB1 ALA A 53 6.505 -34.218 -19.100 1.00 32.44 H new ATOM 0 HB2 ALA A 53 6.109 -32.677 -19.898 1.00 32.44 H new ATOM 0 HB3 ALA A 53 7.806 -33.190 -19.747 1.00 32.44 H new ATOM 796 N SER A 54 9.171 -33.109 -17.225 1.00 73.43 N ATOM 797 CA SER A 54 10.171 -33.757 -16.379 1.00 14.52 C ATOM 798 C SER A 54 10.075 -33.211 -14.954 1.00 44.42 C ATOM 799 O SER A 54 10.177 -33.957 -13.972 1.00 24.13 O ATOM 800 CB SER A 54 11.573 -33.517 -16.952 1.00 35.32 C ATOM 801 OG SER A 54 11.616 -33.845 -18.332 1.00 32.13 O ATOM 0 H SER A 54 9.559 -32.583 -18.008 1.00 73.43 H new ATOM 0 HA SER A 54 9.983 -34.830 -16.356 1.00 14.52 H new ATOM 0 HB2 SER A 54 11.854 -32.473 -16.813 1.00 35.32 H new ATOM 0 HB3 SER A 54 12.301 -34.118 -16.408 1.00 35.32 H new ATOM 0 HG SER A 54 11.566 -33.024 -18.865 1.00 32.13 H new ATOM 807 N CYS A 55 9.861 -31.902 -14.858 1.00 64.42 N ATOM 808 CA CYS A 55 9.684 -31.233 -13.577 1.00 0.12 C ATOM 809 C CYS A 55 8.505 -31.839 -12.815 1.00 61.34 C ATOM 810 O CYS A 55 8.638 -32.237 -11.656 1.00 2.11 O ATOM 811 CB CYS A 55 9.448 -29.736 -13.799 1.00 24.25 C ATOM 812 SG CYS A 55 10.703 -28.942 -14.831 1.00 34.22 S ATOM 0 H CYS A 55 9.806 -31.279 -15.664 1.00 64.42 H new ATOM 0 HA CYS A 55 10.589 -31.370 -12.984 1.00 0.12 H new ATOM 0 HB2 CYS A 55 8.471 -29.597 -14.261 1.00 24.25 H new ATOM 0 HB3 CYS A 55 9.418 -29.235 -12.831 1.00 24.25 H new ATOM 0 HG CYS A 55 11.361 -28.073 -14.123 1.00 34.22 H new ATOM 818 N VAL A 56 7.359 -31.919 -13.487 1.00 30.54 N ATOM 819 CA VAL A 56 6.143 -32.452 -12.886 1.00 40.14 C ATOM 820 C VAL A 56 6.319 -33.919 -12.517 1.00 14.44 C ATOM 821 O VAL A 56 5.827 -34.365 -11.484 1.00 25.45 O ATOM 822 CB VAL A 56 4.923 -32.285 -13.827 1.00 40.34 C ATOM 823 CG1 VAL A 56 3.683 -32.981 -13.259 1.00 63.11 C ATOM 824 CG2 VAL A 56 4.646 -30.804 -14.067 1.00 22.04 C ATOM 0 H VAL A 56 7.249 -31.618 -14.455 1.00 30.54 H new ATOM 0 HA VAL A 56 5.953 -31.880 -11.978 1.00 40.14 H new ATOM 0 HB VAL A 56 5.160 -32.759 -14.780 1.00 40.34 H new ATOM 0 HG11 VAL A 56 2.845 -32.845 -13.942 1.00 63.11 H new ATOM 0 HG12 VAL A 56 3.886 -34.045 -13.140 1.00 63.11 H new ATOM 0 HG13 VAL A 56 3.435 -32.548 -12.290 1.00 63.11 H new ATOM 0 HG21 VAL A 56 3.787 -30.697 -14.729 1.00 22.04 H new ATOM 0 HG22 VAL A 56 4.434 -30.315 -13.116 1.00 22.04 H new ATOM 0 HG23 VAL A 56 5.519 -30.341 -14.527 1.00 22.04 H new ATOM 834 N GLU A 57 7.036 -34.656 -13.358 1.00 20.53 N ATOM 835 CA GLU A 57 7.305 -36.065 -13.103 1.00 63.13 C ATOM 836 C GLU A 57 8.087 -36.223 -11.801 1.00 50.11 C ATOM 837 O GLU A 57 7.757 -37.066 -10.966 1.00 23.30 O ATOM 838 CB GLU A 57 8.079 -36.691 -14.272 1.00 41.24 C ATOM 839 CG GLU A 57 8.324 -38.190 -14.111 1.00 22.23 C ATOM 840 CD GLU A 57 9.077 -38.792 -15.285 1.00 72.21 C ATOM 841 OE1 GLU A 57 8.451 -39.037 -16.337 1.00 62.23 O ATOM 842 OE2 GLU A 57 10.301 -39.014 -15.168 1.00 2.33 O ATOM 0 H GLU A 57 7.442 -34.300 -14.223 1.00 20.53 H new ATOM 0 HA GLU A 57 6.353 -36.587 -13.007 1.00 63.13 H new ATOM 0 HB2 GLU A 57 7.527 -36.519 -15.196 1.00 41.24 H new ATOM 0 HB3 GLU A 57 9.038 -36.184 -14.375 1.00 41.24 H new ATOM 0 HG2 GLU A 57 8.888 -38.365 -13.195 1.00 22.23 H new ATOM 0 HG3 GLU A 57 7.367 -38.700 -13.999 1.00 22.23 H new ATOM 849 N TYR A 58 9.112 -35.391 -11.625 1.00 31.40 N ATOM 850 CA TYR A 58 9.930 -35.440 -10.419 1.00 21.01 C ATOM 851 C TYR A 58 9.098 -35.071 -9.189 1.00 34.14 C ATOM 852 O TYR A 58 9.112 -35.785 -8.185 1.00 14.54 O ATOM 853 CB TYR A 58 11.148 -34.510 -10.531 1.00 21.12 C ATOM 854 CG TYR A 58 12.057 -34.574 -9.316 1.00 75.13 C ATOM 855 CD1 TYR A 58 13.049 -35.546 -9.215 1.00 72.45 C ATOM 856 CD2 TYR A 58 11.907 -33.682 -8.260 1.00 60.21 C ATOM 857 CE1 TYR A 58 13.863 -35.618 -8.100 1.00 61.43 C ATOM 858 CE2 TYR A 58 12.714 -33.754 -7.146 1.00 50.22 C ATOM 859 CZ TYR A 58 13.691 -34.721 -7.070 1.00 32.20 C ATOM 860 OH TYR A 58 14.492 -34.794 -5.952 1.00 3.54 O ATOM 0 H TYR A 58 9.393 -34.679 -12.299 1.00 31.40 H new ATOM 0 HA TYR A 58 10.292 -36.462 -10.307 1.00 21.01 H new ATOM 0 HB2 TYR A 58 11.720 -34.775 -11.420 1.00 21.12 H new ATOM 0 HB3 TYR A 58 10.804 -33.485 -10.667 1.00 21.12 H new ATOM 0 HD1 TYR A 58 13.184 -36.254 -10.019 1.00 72.45 H new ATOM 0 HD2 TYR A 58 11.144 -32.919 -8.314 1.00 60.21 H new ATOM 0 HE1 TYR A 58 14.631 -36.375 -8.037 1.00 61.43 H new ATOM 0 HE2 TYR A 58 12.581 -33.054 -6.335 1.00 50.22 H new ATOM 0 HH TYR A 58 14.239 -34.087 -5.322 1.00 3.54 H new ATOM 870 N VAL A 59 8.389 -33.946 -9.269 1.00 73.44 N ATOM 871 CA VAL A 59 7.508 -33.512 -8.185 1.00 43.10 C ATOM 872 C VAL A 59 6.521 -34.622 -7.817 1.00 65.21 C ATOM 873 O VAL A 59 6.364 -34.964 -6.644 1.00 73.20 O ATOM 874 CB VAL A 59 6.715 -32.232 -8.568 1.00 52.21 C ATOM 875 CG1 VAL A 59 5.755 -31.823 -7.449 1.00 2.35 C ATOM 876 CG2 VAL A 59 7.668 -31.086 -8.904 1.00 61.22 C ATOM 0 H VAL A 59 8.407 -33.318 -10.073 1.00 73.44 H new ATOM 0 HA VAL A 59 8.142 -33.285 -7.328 1.00 43.10 H new ATOM 0 HB VAL A 59 6.122 -32.458 -9.454 1.00 52.21 H new ATOM 0 HG11 VAL A 59 5.213 -30.924 -7.745 1.00 2.35 H new ATOM 0 HG12 VAL A 59 5.046 -32.630 -7.265 1.00 2.35 H new ATOM 0 HG13 VAL A 59 6.321 -31.623 -6.539 1.00 2.35 H new ATOM 0 HG21 VAL A 59 7.092 -30.200 -9.169 1.00 61.22 H new ATOM 0 HG22 VAL A 59 8.293 -30.867 -8.038 1.00 61.22 H new ATOM 0 HG23 VAL A 59 8.300 -31.373 -9.744 1.00 61.22 H new