USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 259 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 22 MET CE :methyl -168:sc= 0 (180deg=-0.24) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 GLN : amide:sc= -0.423 X(o=-0.42,f=-0.31) USER MOD Single : A 33 TYR OH : rot 15:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -25:sc= 0.649 USER MOD Single : A 40 GLN : amide:sc= -0.0136 X(o=-0.014,f=-0.22) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.031 7.448 1.578 1.00 0.00 N ATOM 265 CA LYS A 19 2.739 6.023 1.676 1.00 0.00 C ATOM 266 C LYS A 19 3.606 5.222 0.709 1.00 0.00 C ATOM 267 O LYS A 19 3.970 4.081 0.987 1.00 0.00 O ATOM 268 CB LYS A 19 1.259 5.764 1.385 1.00 0.00 C ATOM 269 CG LYS A 19 0.320 6.385 2.405 1.00 0.00 C ATOM 270 CD LYS A 19 -1.044 6.677 1.802 1.00 0.00 C ATOM 271 CE LYS A 19 -2.097 6.881 2.881 1.00 0.00 C ATOM 272 NZ LYS A 19 -3.476 6.868 2.319 1.00 0.00 N ATOM 0 HA LYS A 19 2.965 5.700 2.692 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.018 6.155 0.397 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.087 4.688 1.353 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.207 5.711 3.254 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.755 7.308 2.787 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.984 7.568 1.177 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.341 5.853 1.154 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.004 6.097 3.633 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.920 7.830 3.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.165 7.010 3.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.573 7.632 1.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.655 5.953 1.858 1.00 0.00 H new ATOM 286 N ASN A 20 3.933 5.830 -0.427 1.00 0.00 N ATOM 287 CA ASN A 20 4.758 5.173 -1.434 1.00 0.00 C ATOM 288 C ASN A 20 6.206 5.063 -0.965 1.00 0.00 C ATOM 289 O ASN A 20 6.738 3.964 -0.814 1.00 0.00 O ATOM 290 CB ASN A 20 4.696 5.943 -2.755 1.00 0.00 C ATOM 291 CG ASN A 20 3.573 5.461 -3.653 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.476 4.273 -3.962 1.00 0.00 O ATOM 293 ND2 ASN A 20 2.717 6.384 -4.076 1.00 0.00 N ATOM 0 H ASN A 20 3.640 6.775 -0.673 1.00 0.00 H new ATOM 0 HA ASN A 20 4.367 4.167 -1.588 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.561 7.005 -2.548 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.646 5.838 -3.278 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.940 6.120 -4.682 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.836 7.357 -3.795 1.00 0.00 H new ATOM 300 N ARG A 21 6.836 6.210 -0.734 1.00 0.00 N ATOM 301 CA ARG A 21 8.221 6.243 -0.281 1.00 0.00 C ATOM 302 C ARG A 21 8.497 5.116 0.709 1.00 0.00 C ATOM 303 O ARG A 21 9.578 4.528 0.710 1.00 0.00 O ATOM 304 CB ARG A 21 8.537 7.593 0.365 1.00 0.00 C ATOM 305 CG ARG A 21 9.895 7.640 1.046 1.00 0.00 C ATOM 306 CD ARG A 21 9.802 7.217 2.504 1.00 0.00 C ATOM 307 NE ARG A 21 9.422 8.327 3.373 1.00 0.00 N ATOM 308 CZ ARG A 21 9.579 8.315 4.692 1.00 0.00 C ATOM 309 NH1 ARG A 21 10.105 7.256 5.290 1.00 0.00 N ATOM 310 NH2 ARG A 21 9.208 9.364 5.415 1.00 0.00 N ATOM 0 H ARG A 21 6.409 7.129 -0.853 1.00 0.00 H new ATOM 0 HA ARG A 21 8.864 6.105 -1.150 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.496 8.370 -0.398 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.764 7.825 1.098 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.590 6.986 0.520 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.300 8.650 0.984 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.072 6.413 2.602 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.763 6.816 2.827 1.00 0.00 H new ATOM 0 HE ARG A 21 9.014 9.157 2.944 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.390 6.448 4.737 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.225 7.249 6.303 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.802 10.180 4.958 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.329 9.354 6.428 1.00 0.00 H new ATOM 324 N MET A 22 7.512 4.821 1.551 1.00 0.00 N ATOM 325 CA MET A 22 7.648 3.764 2.547 1.00 0.00 C ATOM 326 C MET A 22 7.735 2.396 1.878 1.00 0.00 C ATOM 327 O MET A 22 8.721 1.676 2.039 1.00 0.00 O ATOM 328 CB MET A 22 6.469 3.795 3.520 1.00 0.00 C ATOM 329 CG MET A 22 6.689 4.712 4.713 1.00 0.00 C ATOM 330 SD MET A 22 5.785 4.176 6.177 1.00 0.00 S ATOM 331 CE MET A 22 4.123 4.046 5.521 1.00 0.00 C ATOM 0 H MET A 22 6.611 5.299 1.564 1.00 0.00 H new ATOM 0 HA MET A 22 8.570 3.938 3.101 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.575 4.117 2.985 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.279 2.784 3.880 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.754 4.753 4.943 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.380 5.724 4.450 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.415 3.933 6.342 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.883 4.947 4.956 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.058 3.178 4.864 1.00 0.00 H new ATOM 341 N LEU A 23 6.697 2.043 1.127 1.00 0.00 N ATOM 342 CA LEU A 23 6.656 0.760 0.434 1.00 0.00 C ATOM 343 C LEU A 23 8.043 0.362 -0.058 1.00 0.00 C ATOM 344 O LEU A 23 8.407 -0.813 -0.032 1.00 0.00 O ATOM 345 CB LEU A 23 5.683 0.827 -0.746 1.00 0.00 C ATOM 346 CG LEU A 23 4.200 0.686 -0.401 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.340 0.959 -1.626 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.912 -0.700 0.157 1.00 0.00 C ATOM 0 H LEU A 23 5.873 2.627 0.983 1.00 0.00 H new ATOM 0 HA LEU A 23 6.311 0.004 1.140 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.828 1.779 -1.257 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.947 0.042 -1.454 1.00 0.00 H new ATOM 0 HG LEU A 23 3.952 1.422 0.364 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.288 0.854 -1.362 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.526 1.972 -1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.590 0.246 -2.412 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.852 -0.783 0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.176 -1.453 -0.586 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.502 -0.859 1.060 1.00 0.00 H new ATOM 360 N GLN A 24 8.813 1.349 -0.504 1.00 0.00 N ATOM 361 CA GLN A 24 10.162 1.101 -1.000 1.00 0.00 C ATOM 362 C GLN A 24 11.055 0.546 0.105 1.00 0.00 C ATOM 363 O GLN A 24 11.559 -0.572 0.005 1.00 0.00 O ATOM 364 CB GLN A 24 10.766 2.389 -1.562 1.00 0.00 C ATOM 365 CG GLN A 24 10.025 2.930 -2.774 1.00 0.00 C ATOM 366 CD GLN A 24 10.498 2.308 -4.073 1.00 0.00 C ATOM 367 OE1 GLN A 24 11.370 2.850 -4.753 1.00 0.00 O ATOM 368 NE2 GLN A 24 9.925 1.163 -4.425 1.00 0.00 N ATOM 0 H GLN A 24 8.526 2.327 -0.532 1.00 0.00 H new ATOM 0 HA GLN A 24 10.099 0.360 -1.797 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.771 3.149 -0.781 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.805 2.205 -1.834 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.957 2.745 -2.655 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.158 4.011 -2.824 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.206 0.749 -3.832 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.204 0.698 -5.289 1.00 0.00 H new ATOM 377 N GLU A 25 11.247 1.336 1.156 1.00 0.00 N ATOM 378 CA GLU A 25 12.081 0.923 2.279 1.00 0.00 C ATOM 379 C GLU A 25 11.544 -0.356 2.914 1.00 0.00 C ATOM 380 O GLU A 25 12.310 -1.231 3.316 1.00 0.00 O ATOM 381 CB GLU A 25 12.150 2.035 3.328 1.00 0.00 C ATOM 382 CG GLU A 25 13.183 3.104 3.013 1.00 0.00 C ATOM 383 CD GLU A 25 13.387 4.074 4.161 1.00 0.00 C ATOM 384 OE1 GLU A 25 13.158 3.675 5.322 1.00 0.00 O ATOM 385 OE2 GLU A 25 13.775 5.232 3.899 1.00 0.00 O ATOM 0 H GLU A 25 10.837 2.265 1.254 1.00 0.00 H new ATOM 0 HA GLU A 25 13.084 0.727 1.900 1.00 0.00 H new ATOM 0 HB2 GLU A 25 11.169 2.503 3.414 1.00 0.00 H new ATOM 0 HB3 GLU A 25 12.379 1.594 4.298 1.00 0.00 H new ATOM 0 HG2 GLU A 25 14.133 2.627 2.772 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.870 3.656 2.127 1.00 0.00 H new ATOM 392 N ASP A 26 10.222 -0.457 3.000 1.00 0.00 N ATOM 393 CA ASP A 26 9.581 -1.629 3.585 1.00 0.00 C ATOM 394 C ASP A 26 8.923 -2.484 2.507 1.00 0.00 C ATOM 395 O ASP A 26 7.716 -2.417 2.277 1.00 0.00 O ATOM 396 CB ASP A 26 8.540 -1.203 4.621 1.00 0.00 C ATOM 397 CG ASP A 26 9.161 -0.869 5.963 1.00 0.00 C ATOM 398 OD1 ASP A 26 10.294 -0.345 5.978 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.515 -1.134 6.999 1.00 0.00 O ATOM 0 H ASP A 26 9.573 0.259 2.672 1.00 0.00 H new ATOM 0 HA ASP A 26 10.350 -2.225 4.077 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.996 -0.334 4.249 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.812 -2.004 4.750 1.00 0.00 H new ATOM 404 N PRO A 27 9.735 -3.308 1.828 1.00 0.00 N ATOM 405 CA PRO A 27 9.255 -4.192 0.761 1.00 0.00 C ATOM 406 C PRO A 27 8.389 -5.327 1.296 1.00 0.00 C ATOM 407 O PRO A 27 7.499 -5.822 0.604 1.00 0.00 O ATOM 408 CB PRO A 27 10.545 -4.745 0.151 1.00 0.00 C ATOM 409 CG PRO A 27 11.550 -4.659 1.247 1.00 0.00 C ATOM 410 CD PRO A 27 11.185 -3.440 2.049 1.00 0.00 C ATOM 0 HA PRO A 27 8.623 -3.664 0.047 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.414 -5.773 -0.186 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.854 -4.162 -0.716 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.529 -5.555 1.867 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.560 -4.574 0.845 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.420 -3.569 3.105 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.726 -2.557 1.707 1.00 0.00 H new ATOM 418 N VAL A 28 8.654 -5.736 2.533 1.00 0.00 N ATOM 419 CA VAL A 28 7.898 -6.813 3.161 1.00 0.00 C ATOM 420 C VAL A 28 6.445 -6.407 3.382 1.00 0.00 C ATOM 421 O VAL A 28 5.529 -7.207 3.185 1.00 0.00 O ATOM 422 CB VAL A 28 8.517 -7.220 4.512 1.00 0.00 C ATOM 423 CG1 VAL A 28 7.668 -8.285 5.189 1.00 0.00 C ATOM 424 CG2 VAL A 28 9.945 -7.708 4.317 1.00 0.00 C ATOM 0 H VAL A 28 9.387 -5.337 3.120 1.00 0.00 H new ATOM 0 HA VAL A 28 7.936 -7.665 2.482 1.00 0.00 H new ATOM 0 HB VAL A 28 8.542 -6.344 5.160 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.121 -8.560 6.142 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.665 -7.895 5.363 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.609 -9.165 4.548 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.367 -7.991 5.281 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.947 -8.572 3.652 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.545 -6.911 3.878 1.00 0.00 H new ATOM 434 N LEU A 29 6.240 -5.160 3.792 1.00 0.00 N ATOM 435 CA LEU A 29 4.898 -4.647 4.039 1.00 0.00 C ATOM 436 C LEU A 29 4.074 -4.634 2.755 1.00 0.00 C ATOM 437 O LEU A 29 2.876 -4.915 2.771 1.00 0.00 O ATOM 438 CB LEU A 29 4.970 -3.236 4.626 1.00 0.00 C ATOM 439 CG LEU A 29 3.673 -2.426 4.589 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.863 -2.657 5.855 1.00 0.00 C ATOM 441 CD2 LEU A 29 3.974 -0.946 4.409 1.00 0.00 C ATOM 0 H LEU A 29 6.987 -4.486 3.960 1.00 0.00 H new ATOM 0 HA LEU A 29 4.410 -5.308 4.755 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.298 -3.312 5.663 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.738 -2.679 4.089 1.00 0.00 H new ATOM 0 HG LEU A 29 3.081 -2.762 3.738 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.944 -2.073 5.811 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.616 -3.715 5.941 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.447 -2.349 6.722 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.040 -0.385 4.385 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.586 -0.596 5.240 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.512 -0.795 3.473 1.00 0.00 H new ATOM 453 N PHE A 30 4.726 -4.308 1.644 1.00 0.00 N ATOM 454 CA PHE A 30 4.055 -4.260 0.350 1.00 0.00 C ATOM 455 C PHE A 30 3.227 -5.521 0.120 1.00 0.00 C ATOM 456 O PHE A 30 2.054 -5.447 -0.244 1.00 0.00 O ATOM 457 CB PHE A 30 5.080 -4.097 -0.774 1.00 0.00 C ATOM 458 CG PHE A 30 4.541 -3.375 -1.976 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.348 -3.769 -2.560 1.00 0.00 C ATOM 460 CD2 PHE A 30 5.228 -2.302 -2.522 1.00 0.00 C ATOM 461 CE1 PHE A 30 2.851 -3.107 -3.667 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.735 -1.636 -3.628 1.00 0.00 C ATOM 463 CZ PHE A 30 3.544 -2.038 -4.201 1.00 0.00 C ATOM 0 H PHE A 30 5.718 -4.073 1.614 1.00 0.00 H new ATOM 0 HA PHE A 30 3.384 -3.401 0.348 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.944 -3.554 -0.391 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.432 -5.082 -1.079 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.800 -4.603 -2.146 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.159 -1.983 -2.078 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.921 -3.425 -4.114 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.280 -0.802 -4.044 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.156 -1.518 -5.064 1.00 0.00 H new ATOM 473 N GLN A 31 3.848 -6.676 0.333 1.00 0.00 N ATOM 474 CA GLN A 31 3.169 -7.953 0.148 1.00 0.00 C ATOM 475 C GLN A 31 1.750 -7.902 0.706 1.00 0.00 C ATOM 476 O GLN A 31 0.777 -8.084 -0.026 1.00 0.00 O ATOM 477 CB GLN A 31 3.956 -9.077 0.825 1.00 0.00 C ATOM 478 CG GLN A 31 3.424 -10.466 0.513 1.00 0.00 C ATOM 479 CD GLN A 31 3.133 -10.662 -0.962 1.00 0.00 C ATOM 480 OE1 GLN A 31 4.024 -10.541 -1.804 1.00 0.00 O ATOM 481 NE2 GLN A 31 1.881 -10.966 -1.284 1.00 0.00 N ATOM 0 H GLN A 31 4.820 -6.754 0.634 1.00 0.00 H new ATOM 0 HA GLN A 31 3.112 -8.153 -0.922 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.999 -9.018 0.513 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.937 -8.924 1.904 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.151 -11.211 0.838 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.513 -10.639 1.085 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.174 -11.056 -0.554 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.626 -11.109 -2.261 1.00 0.00 H new ATOM 490 N LEU A 32 1.640 -7.654 2.006 1.00 0.00 N ATOM 491 CA LEU A 32 0.340 -7.579 2.664 1.00 0.00 C ATOM 492 C LEU A 32 -0.645 -6.766 1.830 1.00 0.00 C ATOM 493 O LEU A 32 -1.762 -7.209 1.563 1.00 0.00 O ATOM 494 CB LEU A 32 0.485 -6.957 4.054 1.00 0.00 C ATOM 495 CG LEU A 32 1.206 -7.810 5.099 1.00 0.00 C ATOM 496 CD1 LEU A 32 1.584 -6.967 6.306 1.00 0.00 C ATOM 497 CD2 LEU A 32 0.337 -8.986 5.519 1.00 0.00 C ATOM 0 H LEU A 32 2.435 -7.501 2.626 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.048 -8.592 2.766 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.020 -6.012 3.954 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.510 -6.721 4.430 1.00 0.00 H new ATOM 0 HG LEU A 32 2.121 -8.201 4.653 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.096 -7.590 7.039 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.244 -6.158 5.993 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.683 -6.547 6.753 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.866 -9.582 6.263 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.595 -8.616 5.947 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.116 -9.604 4.649 1.00 0.00 H new ATOM 509 N TYR A 33 -0.223 -5.574 1.421 1.00 0.00 N ATOM 510 CA TYR A 33 -1.068 -4.699 0.618 1.00 0.00 C ATOM 511 C TYR A 33 -1.580 -5.424 -0.624 1.00 0.00 C ATOM 512 O TYR A 33 -2.703 -5.195 -1.073 1.00 0.00 O ATOM 513 CB TYR A 33 -0.295 -3.445 0.207 1.00 0.00 C ATOM 514 CG TYR A 33 -1.024 -2.588 -0.803 1.00 0.00 C ATOM 515 CD1 TYR A 33 -1.187 -3.013 -2.115 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.550 -1.352 -0.445 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.851 -2.233 -3.042 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.217 -0.566 -1.364 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.364 -1.010 -2.661 1.00 0.00 C ATOM 520 OH TYR A 33 -3.028 -0.231 -3.581 1.00 0.00 O ATOM 0 H TYR A 33 0.699 -5.192 1.633 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.925 -4.407 1.225 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.088 -2.848 1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.668 -3.742 -0.209 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.788 -3.970 -2.416 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.435 -1.000 0.570 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.968 -2.578 -4.059 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.621 0.391 -1.068 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.255 -0.773 -4.365 1.00 0.00 H new ATOM 530 N LYS A 34 -0.746 -6.300 -1.174 1.00 0.00 N ATOM 531 CA LYS A 34 -1.112 -7.062 -2.362 1.00 0.00 C ATOM 532 C LYS A 34 -2.039 -8.219 -2.003 1.00 0.00 C ATOM 533 O LYS A 34 -3.147 -8.324 -2.529 1.00 0.00 O ATOM 534 CB LYS A 34 0.143 -7.596 -3.056 1.00 0.00 C ATOM 535 CG LYS A 34 1.063 -6.505 -3.576 1.00 0.00 C ATOM 536 CD LYS A 34 2.491 -7.003 -3.725 1.00 0.00 C ATOM 537 CE LYS A 34 2.627 -7.960 -4.899 1.00 0.00 C ATOM 538 NZ LYS A 34 4.051 -8.298 -5.177 1.00 0.00 N ATOM 0 H LYS A 34 0.188 -6.500 -0.816 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.641 -6.395 -3.043 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.696 -8.223 -2.356 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.156 -8.234 -3.888 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.698 -6.149 -4.540 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.043 -5.655 -2.894 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.161 -6.155 -3.866 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.800 -7.504 -2.808 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.071 -8.874 -4.689 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.180 -7.512 -5.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.101 -8.952 -5.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.576 -7.429 -5.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.471 -8.749 -4.339 1.00 0.00 H new ATOM 552 N ASP A 35 -1.579 -9.083 -1.105 1.00 0.00 N ATOM 553 CA ASP A 35 -2.368 -10.231 -0.674 1.00 0.00 C ATOM 554 C ASP A 35 -3.786 -9.807 -0.305 1.00 0.00 C ATOM 555 O ASP A 35 -4.701 -10.631 -0.265 1.00 0.00 O ATOM 556 CB ASP A 35 -1.700 -10.917 0.519 1.00 0.00 C ATOM 557 CG ASP A 35 -2.085 -12.379 0.635 1.00 0.00 C ATOM 558 OD1 ASP A 35 -1.429 -13.218 -0.017 1.00 0.00 O ATOM 559 OD2 ASP A 35 -3.040 -12.683 1.380 1.00 0.00 O ATOM 0 H ASP A 35 -0.663 -9.010 -0.661 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.423 -10.936 -1.504 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.617 -10.836 0.422 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.978 -10.397 1.436 1.00 0.00 H new ATOM 564 N LEU A 36 -3.961 -8.518 -0.033 1.00 0.00 N ATOM 565 CA LEU A 36 -5.268 -7.985 0.334 1.00 0.00 C ATOM 566 C LEU A 36 -5.878 -7.195 -0.820 1.00 0.00 C ATOM 567 O LEU A 36 -6.951 -7.535 -1.320 1.00 0.00 O ATOM 568 CB LEU A 36 -5.147 -7.092 1.570 1.00 0.00 C ATOM 569 CG LEU A 36 -4.424 -7.702 2.771 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.937 -6.612 3.712 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.335 -8.675 3.505 1.00 0.00 C ATOM 0 H LEU A 36 -3.215 -7.823 -0.060 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.924 -8.825 0.562 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.626 -6.178 1.284 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.150 -6.802 1.884 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.557 -8.252 2.406 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.425 -7.066 4.561 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.248 -5.955 3.182 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.788 -6.033 4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.803 -9.099 4.357 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.222 -8.148 3.857 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.633 -9.476 2.828 1.00 0.00 H new ATOM 583 N VAL A 37 -5.187 -6.140 -1.239 1.00 0.00 N ATOM 584 CA VAL A 37 -5.658 -5.304 -2.336 1.00 0.00 C ATOM 585 C VAL A 37 -5.673 -6.078 -3.650 1.00 0.00 C ATOM 586 O VAL A 37 -6.721 -6.241 -4.275 1.00 0.00 O ATOM 587 CB VAL A 37 -4.781 -4.049 -2.503 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.339 -3.148 -3.593 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.670 -3.298 -1.184 1.00 0.00 C ATOM 0 H VAL A 37 -4.298 -5.844 -0.835 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.674 -4.998 -2.086 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.781 -4.363 -2.802 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.706 -2.267 -3.696 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.362 -3.691 -4.538 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.350 -2.839 -3.328 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.047 -2.414 -1.320 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.663 -2.994 -0.853 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.220 -3.947 -0.433 1.00 0.00 H new ATOM 599 N VAL A 38 -4.503 -6.554 -4.063 1.00 0.00 N ATOM 600 CA VAL A 38 -4.381 -7.312 -5.302 1.00 0.00 C ATOM 601 C VAL A 38 -5.287 -8.538 -5.287 1.00 0.00 C ATOM 602 O VAL A 38 -5.732 -9.007 -6.335 1.00 0.00 O ATOM 603 CB VAL A 38 -2.929 -7.764 -5.543 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.832 -8.599 -6.811 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.002 -6.560 -5.616 1.00 0.00 C ATOM 0 H VAL A 38 -3.626 -6.428 -3.558 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.686 -6.648 -6.111 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.616 -8.385 -4.703 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.798 -8.909 -6.964 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.465 -9.481 -6.715 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.163 -8.006 -7.663 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.980 -6.898 -5.787 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.312 -5.912 -6.436 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.049 -6.007 -4.678 1.00 0.00 H new ATOM 615 N SER A 39 -5.558 -9.053 -4.092 1.00 0.00 N ATOM 616 CA SER A 39 -6.409 -10.227 -3.940 1.00 0.00 C ATOM 617 C SER A 39 -7.882 -9.852 -4.075 1.00 0.00 C ATOM 618 O SER A 39 -8.759 -10.713 -4.021 1.00 0.00 O ATOM 619 CB SER A 39 -6.162 -10.890 -2.583 1.00 0.00 C ATOM 620 OG SER A 39 -6.939 -12.066 -2.442 1.00 0.00 O ATOM 0 H SER A 39 -5.200 -8.675 -3.215 1.00 0.00 H new ATOM 0 HA SER A 39 -6.158 -10.932 -4.732 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.105 -11.134 -2.481 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.406 -10.191 -1.783 1.00 0.00 H new ATOM 0 HG SER A 39 -7.730 -12.007 -3.018 1.00 0.00 H new ATOM 626 N GLN A 40 -8.143 -8.561 -4.250 1.00 0.00 N ATOM 627 CA GLN A 40 -9.509 -8.071 -4.392 1.00 0.00 C ATOM 628 C GLN A 40 -10.303 -8.294 -3.109 1.00 0.00 C ATOM 629 O GLN A 40 -11.466 -8.696 -3.149 1.00 0.00 O ATOM 630 CB GLN A 40 -10.204 -8.766 -5.564 1.00 0.00 C ATOM 631 CG GLN A 40 -9.461 -8.624 -6.883 1.00 0.00 C ATOM 632 CD GLN A 40 -10.389 -8.654 -8.081 1.00 0.00 C ATOM 633 OE1 GLN A 40 -11.367 -7.908 -8.142 1.00 0.00 O ATOM 634 NE2 GLN A 40 -10.087 -9.518 -9.043 1.00 0.00 N ATOM 0 H GLN A 40 -7.427 -7.836 -4.297 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.465 -7.000 -4.589 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.317 -9.825 -5.332 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.208 -8.355 -5.676 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.904 -7.687 -6.883 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.731 -9.429 -6.973 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.267 -10.117 -8.951 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.675 -9.582 -9.874 1.00 0.00 H new ATOM 643 N VAL A 41 -9.667 -8.032 -1.972 1.00 0.00 N ATOM 644 CA VAL A 41 -10.315 -8.204 -0.677 1.00 0.00 C ATOM 645 C VAL A 41 -10.734 -6.861 -0.089 1.00 0.00 C ATOM 646 O VAL A 41 -11.824 -6.728 0.466 1.00 0.00 O ATOM 647 CB VAL A 41 -9.389 -8.923 0.322 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.945 -8.821 1.734 1.00 0.00 C ATOM 649 CG2 VAL A 41 -9.198 -10.377 -0.080 1.00 0.00 C ATOM 0 H VAL A 41 -8.704 -7.700 -1.921 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.201 -8.816 -0.845 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.415 -8.434 0.304 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.278 -9.335 2.426 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.025 -7.772 2.019 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.931 -9.283 1.771 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.541 -10.869 0.637 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -10.164 -10.881 -0.092 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.751 -10.424 -1.073 1.00 0.00 H new ATOM 659 N ILE A 42 -9.860 -5.868 -0.217 1.00 0.00 N ATOM 660 CA ILE A 42 -10.140 -4.534 0.301 1.00 0.00 C ATOM 661 C ILE A 42 -9.648 -3.457 -0.660 1.00 0.00 C ATOM 662 O ILE A 42 -9.132 -3.760 -1.736 1.00 0.00 O ATOM 663 CB ILE A 42 -9.487 -4.315 1.678 1.00 0.00 C ATOM 664 CG1 ILE A 42 -8.005 -4.693 1.629 1.00 0.00 C ATOM 665 CG2 ILE A 42 -10.211 -5.126 2.743 1.00 0.00 C ATOM 666 CD1 ILE A 42 -7.200 -4.133 2.780 1.00 0.00 C ATOM 0 H ILE A 42 -8.953 -5.962 -0.674 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.222 -4.458 0.406 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.566 -3.259 1.937 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.915 -5.779 1.628 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.579 -4.337 0.691 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.738 -4.961 3.711 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -11.254 -4.814 2.791 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -10.160 -6.185 2.491 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.159 -4.441 2.680 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.259 -3.045 2.770 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.601 -4.509 3.721 1.00 0.00 H new ATOM 678 N SER A 43 -9.809 -2.199 -0.264 1.00 0.00 N ATOM 679 CA SER A 43 -9.383 -1.076 -1.090 1.00 0.00 C ATOM 680 C SER A 43 -8.112 -0.442 -0.532 1.00 0.00 C ATOM 681 O SER A 43 -7.906 -0.403 0.680 1.00 0.00 O ATOM 682 CB SER A 43 -10.494 -0.028 -1.176 1.00 0.00 C ATOM 683 OG SER A 43 -10.175 0.977 -2.123 1.00 0.00 O ATOM 0 H SER A 43 -10.232 -1.932 0.625 1.00 0.00 H new ATOM 0 HA SER A 43 -9.171 -1.453 -2.090 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.432 -0.509 -1.454 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.647 0.426 -0.197 1.00 0.00 H new ATOM 0 HG SER A 43 -10.901 1.634 -2.160 1.00 0.00 H new ATOM 689 N ALA A 44 -7.263 0.052 -1.427 1.00 0.00 N ATOM 690 CA ALA A 44 -6.013 0.685 -1.026 1.00 0.00 C ATOM 691 C ALA A 44 -6.207 1.541 0.221 1.00 0.00 C ATOM 692 O ALA A 44 -5.335 1.598 1.088 1.00 0.00 O ATOM 693 CB ALA A 44 -5.458 1.527 -2.165 1.00 0.00 C ATOM 0 H ALA A 44 -7.418 0.026 -2.435 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.297 -0.101 -0.788 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.524 1.994 -1.851 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.273 0.891 -3.031 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.179 2.300 -2.431 1.00 0.00 H new ATOM 699 N GLU A 45 -7.356 2.206 0.304 1.00 0.00 N ATOM 700 CA GLU A 45 -7.662 3.060 1.445 1.00 0.00 C ATOM 701 C GLU A 45 -7.729 2.245 2.733 1.00 0.00 C ATOM 702 O GLU A 45 -7.204 2.656 3.768 1.00 0.00 O ATOM 703 CB GLU A 45 -8.988 3.791 1.222 1.00 0.00 C ATOM 704 CG GLU A 45 -8.850 5.067 0.409 1.00 0.00 C ATOM 705 CD GLU A 45 -8.677 4.799 -1.073 1.00 0.00 C ATOM 706 OE1 GLU A 45 -7.521 4.638 -1.516 1.00 0.00 O ATOM 707 OE2 GLU A 45 -9.699 4.750 -1.790 1.00 0.00 O ATOM 0 H GLU A 45 -8.089 2.169 -0.405 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.862 3.794 1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.682 3.121 0.715 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.427 4.033 2.190 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.733 5.688 0.561 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.994 5.635 0.774 1.00 0.00 H new ATOM 714 N GLU A 46 -8.379 1.087 2.661 1.00 0.00 N ATOM 715 CA GLU A 46 -8.515 0.215 3.821 1.00 0.00 C ATOM 716 C GLU A 46 -7.148 -0.153 4.389 1.00 0.00 C ATOM 717 O GLU A 46 -6.902 -0.010 5.587 1.00 0.00 O ATOM 718 CB GLU A 46 -9.282 -1.055 3.445 1.00 0.00 C ATOM 719 CG GLU A 46 -10.790 -0.869 3.414 1.00 0.00 C ATOM 720 CD GLU A 46 -11.317 -0.173 4.653 1.00 0.00 C ATOM 721 OE1 GLU A 46 -10.845 -0.497 5.763 1.00 0.00 O ATOM 722 OE2 GLU A 46 -12.202 0.697 4.513 1.00 0.00 O ATOM 0 H GLU A 46 -8.819 0.732 1.812 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.073 0.755 4.586 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -8.946 -1.395 2.465 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -9.036 -1.842 4.158 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -11.063 -0.289 2.532 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -11.271 -1.842 3.316 1.00 0.00 H new ATOM 729 N PHE A 47 -6.261 -0.629 3.521 1.00 0.00 N ATOM 730 CA PHE A 47 -4.919 -1.019 3.935 1.00 0.00 C ATOM 731 C PHE A 47 -4.225 0.121 4.676 1.00 0.00 C ATOM 732 O PHE A 47 -3.741 -0.055 5.794 1.00 0.00 O ATOM 733 CB PHE A 47 -4.087 -1.433 2.720 1.00 0.00 C ATOM 734 CG PHE A 47 -2.732 -1.974 3.077 1.00 0.00 C ATOM 735 CD1 PHE A 47 -1.658 -1.120 3.263 1.00 0.00 C ATOM 736 CD2 PHE A 47 -2.533 -3.337 3.226 1.00 0.00 C ATOM 737 CE1 PHE A 47 -0.410 -1.615 3.591 1.00 0.00 C ATOM 738 CE2 PHE A 47 -1.288 -3.839 3.554 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.225 -2.976 3.738 1.00 0.00 C ATOM 0 H PHE A 47 -6.448 -0.754 2.526 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.008 -1.868 4.612 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.634 -2.188 2.156 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.964 -0.572 2.063 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -1.797 -0.055 3.150 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -3.361 -4.016 3.084 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.420 -0.938 3.732 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.146 -4.904 3.666 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.749 -3.365 3.996 1.00 0.00 H new ATOM 749 N TRP A 48 -4.181 1.288 4.044 1.00 0.00 N ATOM 750 CA TRP A 48 -3.546 2.457 4.642 1.00 0.00 C ATOM 751 C TRP A 48 -4.341 2.953 5.845 1.00 0.00 C ATOM 752 O TRP A 48 -3.791 3.583 6.747 1.00 0.00 O ATOM 753 CB TRP A 48 -3.413 3.575 3.607 1.00 0.00 C ATOM 754 CG TRP A 48 -2.413 3.273 2.532 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.627 3.302 1.183 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.045 2.896 2.715 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.474 2.964 0.517 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.488 2.712 1.434 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.235 2.697 3.836 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.840 2.338 1.247 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.083 2.326 3.649 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.610 2.150 2.362 1.00 0.00 C ATOM 0 H TRP A 48 -4.577 1.450 3.118 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.552 2.166 4.982 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.386 3.754 3.149 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.125 4.496 4.113 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.565 3.554 0.710 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.369 2.910 -0.496 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.632 2.831 4.831 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.248 2.201 0.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.718 2.169 4.509 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.644 1.860 2.248 1.00 0.00 H new ATOM 773 N ALA A 49 -5.638 2.663 5.851 1.00 0.00 N ATOM 774 CA ALA A 49 -6.508 3.077 6.945 1.00 0.00 C ATOM 775 C ALA A 49 -5.972 2.591 8.287 1.00 0.00 C ATOM 776 O ALA A 49 -5.591 3.391 9.141 1.00 0.00 O ATOM 777 CB ALA A 49 -7.921 2.561 6.720 1.00 0.00 C ATOM 0 H ALA A 49 -6.109 2.143 5.111 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.530 4.167 6.966 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.560 2.878 7.545 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.310 2.963 5.785 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.907 1.472 6.669 1.00 0.00 H new