USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 419 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 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0142 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0191 USER MOD Single : A 37 GLN : amide:sc= -0.112 X(o=-0.11,f=-0.099) USER MOD Single : A 38 GLN : amide:sc= 0.147 X(o=0.15,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.0137 X(o=-0.014,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.254 K(o=-0.25,f=-1.8!) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 229 N GLN A 19 1.090 -7.312 -2.709 1.00 0.00 N ATOM 230 CA GLN A 19 0.714 -6.597 -1.501 1.00 0.00 C ATOM 231 C GLN A 19 1.826 -6.701 -0.455 1.00 0.00 C ATOM 232 O GLN A 19 2.383 -7.777 -0.241 1.00 0.00 O ATOM 233 CB GLN A 19 -0.613 -7.117 -0.946 1.00 0.00 C ATOM 234 CG GLN A 19 -1.737 -6.958 -1.971 1.00 0.00 C ATOM 235 CD GLN A 19 -2.771 -8.077 -1.830 1.00 0.00 C ATOM 236 OE1 GLN A 19 -2.850 -8.989 -2.636 1.00 0.00 O ATOM 237 NE2 GLN A 19 -3.556 -7.956 -0.763 1.00 0.00 N ATOM 0 HA GLN A 19 0.576 -5.545 -1.752 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -0.510 -8.167 -0.674 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -0.867 -6.575 -0.035 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -2.222 -5.991 -1.837 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -1.320 -6.968 -2.978 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -3.436 -7.167 -0.128 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -4.278 -8.652 -0.580 1.00 0.00 H new ATOM 246 N VAL A 20 2.115 -5.569 0.170 1.00 0.00 N ATOM 247 CA VAL A 20 3.149 -5.520 1.189 1.00 0.00 C ATOM 248 C VAL A 20 2.532 -5.071 2.515 1.00 0.00 C ATOM 249 O VAL A 20 1.712 -4.155 2.543 1.00 0.00 O ATOM 250 CB VAL A 20 4.296 -4.617 0.727 1.00 0.00 C ATOM 251 CG1 VAL A 20 4.945 -5.165 -0.545 1.00 0.00 C ATOM 252 CG2 VAL A 20 3.814 -3.180 0.523 1.00 0.00 C ATOM 0 H VAL A 20 1.651 -4.679 -0.010 1.00 0.00 H new ATOM 0 HA VAL A 20 3.576 -6.510 1.348 1.00 0.00 H new ATOM 0 HB VAL A 20 5.053 -4.607 1.511 1.00 0.00 H new ATOM 0 HG11 VAL A 20 5.757 -4.506 -0.852 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.341 -6.162 -0.351 1.00 0.00 H new ATOM 0 HG13 VAL A 20 4.200 -5.219 -1.339 1.00 0.00 H new ATOM 0 HG21 VAL A 20 4.648 -2.560 0.195 1.00 0.00 H new ATOM 0 HG22 VAL A 20 3.030 -3.163 -0.234 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.420 -2.792 1.462 1.00 0.00 H new ATOM 262 N GLU A 21 2.950 -5.737 3.581 1.00 0.00 N ATOM 263 CA GLU A 21 2.449 -5.418 4.907 1.00 0.00 C ATOM 264 C GLU A 21 3.383 -4.426 5.603 1.00 0.00 C ATOM 265 O GLU A 21 4.551 -4.729 5.841 1.00 0.00 O ATOM 266 CB GLU A 21 2.272 -6.685 5.746 1.00 0.00 C ATOM 267 CG GLU A 21 1.665 -6.359 7.112 1.00 0.00 C ATOM 268 CD GLU A 21 1.265 -7.636 7.853 1.00 0.00 C ATOM 269 OE1 GLU A 21 0.456 -8.396 7.279 1.00 0.00 O ATOM 270 OE2 GLU A 21 1.776 -7.823 8.978 1.00 0.00 O ATOM 0 H GLU A 21 3.630 -6.497 3.554 1.00 0.00 H new ATOM 0 HA GLU A 21 1.469 -4.952 4.801 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.629 -7.389 5.217 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.237 -7.174 5.880 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.384 -5.798 7.709 1.00 0.00 H new ATOM 0 HG3 GLU A 21 0.791 -5.720 6.983 1.00 0.00 H new ATOM 277 N ILE A 22 2.833 -3.261 5.911 1.00 0.00 N ATOM 278 CA ILE A 22 3.602 -2.222 6.575 1.00 0.00 C ATOM 279 C ILE A 22 4.045 -2.723 7.951 1.00 0.00 C ATOM 280 O ILE A 22 3.219 -3.150 8.756 1.00 0.00 O ATOM 281 CB ILE A 22 2.808 -0.915 6.623 1.00 0.00 C ATOM 282 CG1 ILE A 22 2.315 -0.521 5.229 1.00 0.00 C ATOM 283 CG2 ILE A 22 3.626 0.199 7.279 1.00 0.00 C ATOM 284 CD1 ILE A 22 3.491 -0.227 4.295 1.00 0.00 C ATOM 0 H ILE A 22 1.864 -3.013 5.713 1.00 0.00 H new ATOM 0 HA ILE A 22 4.507 -1.998 6.010 1.00 0.00 H new ATOM 0 HB ILE A 22 1.925 -1.074 7.243 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.708 -1.325 4.813 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.674 0.358 5.301 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.039 1.117 7.301 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.884 -0.091 8.298 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.539 0.365 6.707 1.00 0.00 H new ATOM 0 HD11 ILE A 22 3.113 0.051 3.311 1.00 0.00 H new ATOM 0 HD12 ILE A 22 4.082 0.594 4.702 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.116 -1.115 4.206 1.00 0.00 H new ATOM 296 N THR A 23 5.349 -2.655 8.178 1.00 0.00 N ATOM 297 CA THR A 23 5.912 -3.096 9.443 1.00 0.00 C ATOM 298 C THR A 23 5.803 -1.988 10.491 1.00 0.00 C ATOM 299 O THR A 23 5.678 -2.266 11.683 1.00 0.00 O ATOM 300 CB THR A 23 7.351 -3.550 9.187 1.00 0.00 C ATOM 301 OG1 THR A 23 8.004 -2.379 8.705 1.00 0.00 O ATOM 302 CG2 THR A 23 7.455 -4.539 8.024 1.00 0.00 C ATOM 0 H THR A 23 6.031 -2.301 7.507 1.00 0.00 H new ATOM 0 HA THR A 23 5.356 -3.941 9.850 1.00 0.00 H new ATOM 0 HB THR A 23 7.753 -4.008 10.091 1.00 0.00 H new ATOM 0 HG1 THR A 23 8.944 -2.583 8.515 1.00 0.00 H new ATOM 0 HG21 THR A 23 8.496 -4.829 7.885 1.00 0.00 H new ATOM 0 HG22 THR A 23 6.858 -5.424 8.245 1.00 0.00 H new ATOM 0 HG23 THR A 23 7.084 -4.069 7.113 1.00 0.00 H new ATOM 310 N LYS A 24 5.853 -0.755 10.010 1.00 0.00 N ATOM 311 CA LYS A 24 5.761 0.397 10.891 1.00 0.00 C ATOM 312 C LYS A 24 5.012 1.523 10.174 1.00 0.00 C ATOM 313 O LYS A 24 5.050 1.617 8.948 1.00 0.00 O ATOM 314 CB LYS A 24 7.149 0.802 11.390 1.00 0.00 C ATOM 315 CG LYS A 24 8.011 1.333 10.242 1.00 0.00 C ATOM 316 CD LYS A 24 9.401 0.692 10.259 1.00 0.00 C ATOM 317 CE LYS A 24 10.344 1.403 9.286 1.00 0.00 C ATOM 318 NZ LYS A 24 11.641 1.690 9.938 1.00 0.00 N ATOM 0 H LYS A 24 5.956 -0.528 9.021 1.00 0.00 H new ATOM 0 HA LYS A 24 5.187 0.149 11.784 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.053 1.566 12.161 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.639 -0.056 11.850 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.523 1.126 9.290 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.105 2.416 10.323 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.813 0.735 11.267 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.323 -0.362 9.991 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.503 0.782 8.405 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.889 2.332 8.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.269 2.173 9.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.486 2.301 10.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.081 0.798 10.244 1.00 0.00 H new ATOM 332 N ALA A 25 4.350 2.350 10.970 1.00 0.00 N ATOM 333 CA ALA A 25 3.593 3.465 10.428 1.00 0.00 C ATOM 334 C ALA A 25 4.529 4.364 9.616 1.00 0.00 C ATOM 335 O ALA A 25 5.654 4.633 10.034 1.00 0.00 O ATOM 336 CB ALA A 25 2.905 4.219 11.568 1.00 0.00 C ATOM 0 H ALA A 25 4.322 2.270 11.986 1.00 0.00 H new ATOM 0 HA ALA A 25 2.812 3.108 9.756 1.00 0.00 H new ATOM 0 HB1 ALA A 25 2.337 5.055 11.160 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.230 3.545 12.095 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.657 4.595 12.262 1.00 0.00 H new ATOM 342 N PHE A 26 4.029 4.803 8.470 1.00 0.00 N ATOM 343 CA PHE A 26 4.806 5.665 7.597 1.00 0.00 C ATOM 344 C PHE A 26 4.126 7.024 7.420 1.00 0.00 C ATOM 345 O PHE A 26 3.398 7.237 6.452 1.00 0.00 O ATOM 346 CB PHE A 26 4.888 4.968 6.237 1.00 0.00 C ATOM 347 CG PHE A 26 5.266 5.899 5.083 1.00 0.00 C ATOM 348 CD1 PHE A 26 6.446 6.574 5.113 1.00 0.00 C ATOM 349 CD2 PHE A 26 4.422 6.050 4.027 1.00 0.00 C ATOM 350 CE1 PHE A 26 6.797 7.437 4.041 1.00 0.00 C ATOM 351 CE2 PHE A 26 4.774 6.913 2.956 1.00 0.00 C ATOM 352 CZ PHE A 26 5.954 7.589 2.985 1.00 0.00 C ATOM 0 H PHE A 26 3.095 4.578 8.126 1.00 0.00 H new ATOM 0 HA PHE A 26 5.793 5.836 8.027 1.00 0.00 H new ATOM 0 HB2 PHE A 26 5.621 4.163 6.296 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.925 4.507 6.018 1.00 0.00 H new ATOM 0 HD1 PHE A 26 7.116 6.454 5.952 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.485 5.514 4.003 1.00 0.00 H new ATOM 0 HE1 PHE A 26 7.734 7.973 4.065 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.104 7.033 2.117 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.221 8.246 2.170 1.00 0.00 H new ATOM 362 N PHE A 27 4.386 7.909 8.372 1.00 0.00 N ATOM 363 CA PHE A 27 3.807 9.241 8.334 1.00 0.00 C ATOM 364 C PHE A 27 4.225 9.984 7.063 1.00 0.00 C ATOM 365 O PHE A 27 5.380 10.386 6.926 1.00 0.00 O ATOM 366 CB PHE A 27 4.343 9.996 9.552 1.00 0.00 C ATOM 367 CG PHE A 27 3.743 9.537 10.882 1.00 0.00 C ATOM 368 CD1 PHE A 27 2.561 10.058 11.310 1.00 0.00 C ATOM 369 CD2 PHE A 27 4.390 8.609 11.636 1.00 0.00 C ATOM 370 CE1 PHE A 27 2.004 9.632 12.545 1.00 0.00 C ATOM 371 CE2 PHE A 27 3.833 8.184 12.871 1.00 0.00 C ATOM 372 CZ PHE A 27 2.651 8.704 13.299 1.00 0.00 C ATOM 0 H PHE A 27 4.990 7.729 9.174 1.00 0.00 H new ATOM 0 HA PHE A 27 2.719 9.175 8.343 1.00 0.00 H new ATOM 0 HB2 PHE A 27 5.426 9.877 9.593 1.00 0.00 H new ATOM 0 HB3 PHE A 27 4.144 11.060 9.423 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.047 10.795 10.711 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.328 8.195 11.296 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.066 10.045 12.885 1.00 0.00 H new ATOM 0 HE2 PHE A 27 4.348 7.448 13.471 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.227 8.380 14.238 1.00 0.00 H new ATOM 382 N ALA A 28 3.263 10.144 6.166 1.00 0.00 N ATOM 383 CA ALA A 28 3.517 10.832 4.912 1.00 0.00 C ATOM 384 C ALA A 28 3.975 12.263 5.203 1.00 0.00 C ATOM 385 O ALA A 28 3.355 12.968 5.997 1.00 0.00 O ATOM 386 CB ALA A 28 2.259 10.789 4.042 1.00 0.00 C ATOM 0 H ALA A 28 2.307 9.809 6.283 1.00 0.00 H new ATOM 0 HA ALA A 28 4.314 10.337 4.358 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.450 11.305 3.101 1.00 0.00 H new ATOM 0 HB2 ALA A 28 1.992 9.752 3.839 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.438 11.279 4.565 1.00 0.00 H new ATOM 392 N LYS A 29 5.058 12.649 4.544 1.00 0.00 N ATOM 393 CA LYS A 29 5.607 13.982 4.722 1.00 0.00 C ATOM 394 C LYS A 29 5.277 14.833 3.494 1.00 0.00 C ATOM 395 O LYS A 29 5.062 16.039 3.609 1.00 0.00 O ATOM 396 CB LYS A 29 7.103 13.909 5.036 1.00 0.00 C ATOM 397 CG LYS A 29 7.913 13.603 3.774 1.00 0.00 C ATOM 398 CD LYS A 29 8.685 14.838 3.305 1.00 0.00 C ATOM 399 CE LYS A 29 10.180 14.692 3.594 1.00 0.00 C ATOM 400 NZ LYS A 29 10.850 13.955 2.499 1.00 0.00 N ATOM 0 H LYS A 29 5.570 12.061 3.886 1.00 0.00 H new ATOM 0 HA LYS A 29 5.149 14.471 5.582 1.00 0.00 H new ATOM 0 HB2 LYS A 29 7.435 14.854 5.465 1.00 0.00 H new ATOM 0 HB3 LYS A 29 7.284 13.138 5.785 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.609 12.788 3.973 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.245 13.265 2.982 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.530 14.984 2.236 1.00 0.00 H new ATOM 0 HD3 LYS A 29 8.299 15.725 3.807 1.00 0.00 H new ATOM 0 HE2 LYS A 29 10.632 15.677 3.707 1.00 0.00 H new ATOM 0 HE3 LYS A 29 10.324 14.165 4.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.864 13.865 2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.429 13.008 2.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.728 14.474 1.606 1.00 0.00 H new ATOM 414 N GLN A 30 5.247 14.172 2.347 1.00 0.00 N ATOM 415 CA GLN A 30 4.947 14.852 1.098 1.00 0.00 C ATOM 416 C GLN A 30 3.466 14.694 0.750 1.00 0.00 C ATOM 417 O GLN A 30 2.692 14.161 1.544 1.00 0.00 O ATOM 418 CB GLN A 30 5.835 14.335 -0.035 1.00 0.00 C ATOM 419 CG GLN A 30 7.155 15.107 -0.094 1.00 0.00 C ATOM 420 CD GLN A 30 7.182 16.055 -1.295 1.00 0.00 C ATOM 421 OE1 GLN A 30 7.720 15.750 -2.347 1.00 0.00 O ATOM 422 NE2 GLN A 30 6.574 17.218 -1.081 1.00 0.00 N ATOM 0 H GLN A 30 5.426 13.172 2.256 1.00 0.00 H new ATOM 0 HA GLN A 30 5.159 15.914 1.225 1.00 0.00 H new ATOM 0 HB2 GLN A 30 6.037 13.274 0.112 1.00 0.00 H new ATOM 0 HB3 GLN A 30 5.311 14.431 -0.986 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.289 15.676 0.826 1.00 0.00 H new ATOM 0 HG3 GLN A 30 7.988 14.407 -0.160 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.143 17.410 -0.176 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.538 17.919 -1.821 1.00 0.00 H new ATOM 431 N ALA A 31 3.116 15.167 -0.437 1.00 0.00 N ATOM 432 CA ALA A 31 1.741 15.085 -0.900 1.00 0.00 C ATOM 433 C ALA A 31 1.581 13.853 -1.794 1.00 0.00 C ATOM 434 O ALA A 31 0.472 13.527 -2.214 1.00 0.00 O ATOM 435 CB ALA A 31 1.366 16.381 -1.620 1.00 0.00 C ATOM 0 H ALA A 31 3.761 15.609 -1.092 1.00 0.00 H new ATOM 0 HA ALA A 31 1.059 14.972 -0.058 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.335 16.319 -1.967 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.468 17.221 -0.933 1.00 0.00 H new ATOM 0 HB3 ALA A 31 2.028 16.528 -2.474 1.00 0.00 H new ATOM 441 N ASP A 32 2.705 13.204 -2.058 1.00 0.00 N ATOM 442 CA ASP A 32 2.704 12.016 -2.895 1.00 0.00 C ATOM 443 C ASP A 32 2.742 10.771 -2.006 1.00 0.00 C ATOM 444 O ASP A 32 2.508 9.660 -2.478 1.00 0.00 O ATOM 445 CB ASP A 32 3.932 11.983 -3.807 1.00 0.00 C ATOM 446 CG ASP A 32 5.181 12.655 -3.234 1.00 0.00 C ATOM 447 OD1 ASP A 32 5.532 12.314 -2.084 1.00 0.00 O ATOM 448 OD2 ASP A 32 5.757 13.496 -3.959 1.00 0.00 O ATOM 0 H ASP A 32 3.623 13.478 -1.707 1.00 0.00 H new ATOM 0 HA ASP A 32 1.802 12.035 -3.506 1.00 0.00 H new ATOM 0 HB2 ASP A 32 4.169 10.944 -4.035 1.00 0.00 H new ATOM 0 HB3 ASP A 32 3.678 12.466 -4.751 1.00 0.00 H new ATOM 453 N GLU A 33 3.039 11.000 -0.735 1.00 0.00 N ATOM 454 CA GLU A 33 3.111 9.910 0.224 1.00 0.00 C ATOM 455 C GLU A 33 1.749 9.698 0.889 1.00 0.00 C ATOM 456 O GLU A 33 0.822 10.478 0.676 1.00 0.00 O ATOM 457 CB GLU A 33 4.197 10.171 1.270 1.00 0.00 C ATOM 458 CG GLU A 33 5.575 10.273 0.615 1.00 0.00 C ATOM 459 CD GLU A 33 6.537 11.086 1.485 1.00 0.00 C ATOM 460 OE1 GLU A 33 6.274 11.159 2.704 1.00 0.00 O ATOM 461 OE2 GLU A 33 7.513 11.614 0.910 1.00 0.00 O ATOM 0 H GLU A 33 3.232 11.923 -0.347 1.00 0.00 H new ATOM 0 HA GLU A 33 3.379 8.998 -0.310 1.00 0.00 H new ATOM 0 HB2 GLU A 33 3.976 11.094 1.806 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.199 9.367 2.006 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.980 9.274 0.454 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.482 10.741 -0.365 1.00 0.00 H new ATOM 468 N VAL A 34 1.671 8.639 1.681 1.00 0.00 N ATOM 469 CA VAL A 34 0.439 8.314 2.378 1.00 0.00 C ATOM 470 C VAL A 34 0.773 7.733 3.753 1.00 0.00 C ATOM 471 O VAL A 34 1.705 6.942 3.886 1.00 0.00 O ATOM 472 CB VAL A 34 -0.414 7.374 1.523 1.00 0.00 C ATOM 473 CG1 VAL A 34 0.410 6.184 1.029 1.00 0.00 C ATOM 474 CG2 VAL A 34 -1.650 6.904 2.292 1.00 0.00 C ATOM 0 H VAL A 34 2.442 7.994 1.855 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.155 9.213 2.541 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.755 7.931 0.650 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -0.220 5.532 0.424 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.244 6.544 0.427 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.794 5.627 1.884 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.239 6.237 1.662 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.339 6.372 3.191 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -2.254 7.767 2.572 1.00 0.00 H new ATOM 484 N THR A 35 -0.005 8.149 4.741 1.00 0.00 N ATOM 485 CA THR A 35 0.197 7.680 6.101 1.00 0.00 C ATOM 486 C THR A 35 -0.239 6.219 6.232 1.00 0.00 C ATOM 487 O THR A 35 -1.302 5.839 5.745 1.00 0.00 O ATOM 488 CB THR A 35 -0.553 8.624 7.044 1.00 0.00 C ATOM 489 OG1 THR A 35 0.040 9.897 6.803 1.00 0.00 O ATOM 490 CG2 THR A 35 -0.249 8.344 8.517 1.00 0.00 C ATOM 0 H THR A 35 -0.777 8.806 4.627 1.00 0.00 H new ATOM 0 HA THR A 35 1.253 7.697 6.372 1.00 0.00 H new ATOM 0 HB THR A 35 -1.625 8.533 6.872 1.00 0.00 H new ATOM 0 HG1 THR A 35 -0.388 10.570 7.372 1.00 0.00 H new ATOM 0 HG21 THR A 35 -0.806 9.041 9.142 1.00 0.00 H new ATOM 0 HG22 THR A 35 -0.542 7.323 8.761 1.00 0.00 H new ATOM 0 HG23 THR A 35 0.819 8.468 8.698 1.00 0.00 H new ATOM 498 N LEU A 36 0.606 5.440 6.892 1.00 0.00 N ATOM 499 CA LEU A 36 0.322 4.029 7.093 1.00 0.00 C ATOM 500 C LEU A 36 0.538 3.674 8.565 1.00 0.00 C ATOM 501 O LEU A 36 1.160 4.434 9.305 1.00 0.00 O ATOM 502 CB LEU A 36 1.144 3.174 6.126 1.00 0.00 C ATOM 503 CG LEU A 36 1.214 3.674 4.682 1.00 0.00 C ATOM 504 CD1 LEU A 36 2.398 3.047 3.942 1.00 0.00 C ATOM 505 CD2 LEU A 36 -0.109 3.433 3.953 1.00 0.00 C ATOM 0 H LEU A 36 1.487 5.759 7.294 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.722 3.814 6.863 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.160 3.098 6.513 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.729 2.166 6.121 1.00 0.00 H new ATOM 0 HG LEU A 36 1.379 4.751 4.701 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.425 3.419 2.918 1.00 0.00 H new ATOM 0 HD12 LEU A 36 3.326 3.312 4.449 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.288 1.963 3.931 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.032 3.798 2.929 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.329 2.366 3.942 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.910 3.964 4.468 1.00 0.00 H new ATOM 517 N GLN A 37 0.013 2.519 8.946 1.00 0.00 N ATOM 518 CA GLN A 37 0.141 2.054 10.316 1.00 0.00 C ATOM 519 C GLN A 37 0.903 0.728 10.358 1.00 0.00 C ATOM 520 O GLN A 37 1.207 0.150 9.316 1.00 0.00 O ATOM 521 CB GLN A 37 -1.231 1.919 10.980 1.00 0.00 C ATOM 522 CG GLN A 37 -1.808 3.291 11.332 1.00 0.00 C ATOM 523 CD GLN A 37 -1.133 3.866 12.580 1.00 0.00 C ATOM 524 OE1 GLN A 37 -1.285 3.368 13.683 1.00 0.00 O ATOM 525 NE2 GLN A 37 -0.382 4.938 12.344 1.00 0.00 N ATOM 0 H GLN A 37 -0.502 1.891 8.329 1.00 0.00 H new ATOM 0 HA GLN A 37 0.709 2.795 10.878 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -1.913 1.395 10.310 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -1.144 1.315 11.883 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -1.671 3.973 10.493 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -2.881 3.206 11.501 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.298 5.303 11.395 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.110 5.395 13.112 1.00 0.00 H new ATOM 534 N GLN A 38 1.190 0.285 11.573 1.00 0.00 N ATOM 535 CA GLN A 38 1.911 -0.962 11.764 1.00 0.00 C ATOM 536 C GLN A 38 1.016 -2.152 11.413 1.00 0.00 C ATOM 537 O GLN A 38 -0.095 -2.271 11.929 1.00 0.00 O ATOM 538 CB GLN A 38 2.439 -1.076 13.196 1.00 0.00 C ATOM 539 CG GLN A 38 3.133 -2.421 13.418 1.00 0.00 C ATOM 540 CD GLN A 38 4.078 -2.358 14.621 1.00 0.00 C ATOM 541 OE1 GLN A 38 3.760 -1.813 15.665 1.00 0.00 O ATOM 542 NE2 GLN A 38 5.254 -2.945 14.416 1.00 0.00 N ATOM 0 H GLN A 38 0.936 0.767 12.435 1.00 0.00 H new ATOM 0 HA GLN A 38 2.770 -0.969 11.093 1.00 0.00 H new ATOM 0 HB2 GLN A 38 3.139 -0.264 13.395 1.00 0.00 H new ATOM 0 HB3 GLN A 38 1.615 -0.967 13.901 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.386 -3.198 13.578 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.693 -2.697 12.525 1.00 0.00 H new ATOM 0 HE21 GLN A 38 5.456 -3.383 13.517 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.954 -2.957 15.158 1.00 0.00 H new ATOM 551 N ALA A 39 1.532 -3.003 10.539 1.00 0.00 N ATOM 552 CA ALA A 39 0.794 -4.179 10.113 1.00 0.00 C ATOM 553 C ALA A 39 -0.376 -3.748 9.227 1.00 0.00 C ATOM 554 O ALA A 39 -1.508 -4.185 9.431 1.00 0.00 O ATOM 555 CB ALA A 39 0.335 -4.966 11.342 1.00 0.00 C ATOM 0 H ALA A 39 2.454 -2.901 10.114 1.00 0.00 H new ATOM 0 HA ALA A 39 1.430 -4.838 9.522 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.219 -5.849 11.023 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.205 -5.274 11.923 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.308 -4.337 11.957 1.00 0.00 H new ATOM 561 N ASP A 40 -0.064 -2.896 8.261 1.00 0.00 N ATOM 562 CA ASP A 40 -1.075 -2.401 7.343 1.00 0.00 C ATOM 563 C ASP A 40 -0.812 -2.969 5.947 1.00 0.00 C ATOM 564 O ASP A 40 0.326 -2.979 5.481 1.00 0.00 O ATOM 565 CB ASP A 40 -1.033 -0.875 7.248 1.00 0.00 C ATOM 566 CG ASP A 40 -1.638 -0.135 8.443 1.00 0.00 C ATOM 567 OD1 ASP A 40 -1.424 -0.618 9.576 1.00 0.00 O ATOM 568 OD2 ASP A 40 -2.299 0.896 8.197 1.00 0.00 O ATOM 0 H ASP A 40 0.876 -2.536 8.094 1.00 0.00 H new ATOM 0 HA ASP A 40 -2.051 -2.712 7.716 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.005 -0.562 7.133 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -1.560 -0.568 6.345 1.00 0.00 H new ATOM 573 N VAL A 41 -1.884 -3.429 5.319 1.00 0.00 N ATOM 574 CA VAL A 41 -1.783 -3.997 3.985 1.00 0.00 C ATOM 575 C VAL A 41 -2.079 -2.911 2.949 1.00 0.00 C ATOM 576 O VAL A 41 -3.003 -2.118 3.123 1.00 0.00 O ATOM 577 CB VAL A 41 -2.709 -5.210 3.862 1.00 0.00 C ATOM 578 CG1 VAL A 41 -2.713 -5.753 2.432 1.00 0.00 C ATOM 579 CG2 VAL A 41 -2.320 -6.300 4.862 1.00 0.00 C ATOM 0 H VAL A 41 -2.827 -3.420 5.709 1.00 0.00 H new ATOM 0 HA VAL A 41 -0.771 -4.357 3.798 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.722 -4.884 4.099 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.378 -6.614 2.372 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.060 -4.978 1.749 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.703 -6.055 2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.993 -7.150 4.754 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.296 -6.621 4.670 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.393 -5.906 5.876 1.00 0.00 H new ATOM 589 N VAL A 42 -1.278 -2.911 1.893 1.00 0.00 N ATOM 590 CA VAL A 42 -1.443 -1.936 0.829 1.00 0.00 C ATOM 591 C VAL A 42 -1.296 -2.634 -0.524 1.00 0.00 C ATOM 592 O VAL A 42 -0.383 -3.437 -0.717 1.00 0.00 O ATOM 593 CB VAL A 42 -0.455 -0.783 1.018 1.00 0.00 C ATOM 594 CG1 VAL A 42 -0.413 0.112 -0.222 1.00 0.00 C ATOM 595 CG2 VAL A 42 -0.792 0.028 2.270 1.00 0.00 C ATOM 0 H VAL A 42 -0.513 -3.571 1.752 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.441 -1.500 0.862 1.00 0.00 H new ATOM 0 HB VAL A 42 0.538 -1.211 1.155 1.00 0.00 H new ATOM 0 HG11 VAL A 42 0.297 0.923 -0.061 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.102 -0.477 -1.085 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.404 0.528 -0.404 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.075 0.841 2.381 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -1.797 0.441 2.177 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -0.745 -0.619 3.146 1.00 0.00 H new ATOM 605 N LEU A 43 -2.207 -2.304 -1.427 1.00 0.00 N ATOM 606 CA LEU A 43 -2.190 -2.890 -2.757 1.00 0.00 C ATOM 607 C LEU A 43 -1.288 -2.053 -3.666 1.00 0.00 C ATOM 608 O LEU A 43 -1.634 -0.927 -4.024 1.00 0.00 O ATOM 609 CB LEU A 43 -3.615 -3.055 -3.288 1.00 0.00 C ATOM 610 CG LEU A 43 -3.761 -3.867 -4.576 1.00 0.00 C ATOM 611 CD1 LEU A 43 -3.471 -5.349 -4.327 1.00 0.00 C ATOM 612 CD2 LEU A 43 -5.138 -3.651 -5.208 1.00 0.00 C ATOM 0 H LEU A 43 -2.962 -1.638 -1.264 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.768 -3.895 -2.726 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -4.218 -3.529 -2.513 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.035 -2.064 -3.457 1.00 0.00 H new ATOM 0 HG LEU A 43 -3.019 -3.509 -5.290 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -3.582 -5.903 -5.259 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.452 -5.463 -3.956 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.172 -5.738 -3.588 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -5.215 -4.240 -6.122 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.913 -3.964 -4.508 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -5.268 -2.595 -5.445 1.00 0.00 H new ATOM 624 N VAL A 44 -0.150 -2.634 -4.015 1.00 0.00 N ATOM 625 CA VAL A 44 0.804 -1.956 -4.876 1.00 0.00 C ATOM 626 C VAL A 44 0.152 -1.677 -6.232 1.00 0.00 C ATOM 627 O VAL A 44 -0.576 -2.517 -6.759 1.00 0.00 O ATOM 628 CB VAL A 44 2.087 -2.781 -4.987 1.00 0.00 C ATOM 629 CG1 VAL A 44 3.080 -2.124 -5.948 1.00 0.00 C ATOM 630 CG2 VAL A 44 2.719 -3.001 -3.612 1.00 0.00 C ATOM 0 H VAL A 44 0.133 -3.567 -3.717 1.00 0.00 H new ATOM 0 HA VAL A 44 1.089 -0.994 -4.449 1.00 0.00 H new ATOM 0 HB VAL A 44 1.823 -3.757 -5.394 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.983 -2.731 -6.009 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.630 -2.043 -6.937 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.335 -1.129 -5.583 1.00 0.00 H new ATOM 0 HG21 VAL A 44 3.630 -3.590 -3.720 1.00 0.00 H new ATOM 0 HG22 VAL A 44 2.962 -2.037 -3.165 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.017 -3.533 -2.970 1.00 0.00 H new ATOM 640 N LEU A 45 0.438 -0.495 -6.758 1.00 0.00 N ATOM 641 CA LEU A 45 -0.111 -0.096 -8.043 1.00 0.00 C ATOM 642 C LEU A 45 1.033 0.146 -9.029 1.00 0.00 C ATOM 643 O LEU A 45 0.939 -0.226 -10.198 1.00 0.00 O ATOM 644 CB LEU A 45 -1.044 1.106 -7.876 1.00 0.00 C ATOM 645 CG LEU A 45 -2.398 0.819 -7.224 1.00 0.00 C ATOM 646 CD1 LEU A 45 -2.943 2.064 -6.521 1.00 0.00 C ATOM 647 CD2 LEU A 45 -3.390 0.256 -8.244 1.00 0.00 C ATOM 0 H LEU A 45 1.042 0.199 -6.318 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.727 -0.894 -8.459 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -0.529 1.860 -7.281 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -1.222 1.542 -8.859 1.00 0.00 H new ATOM 0 HG LEU A 45 -2.254 0.055 -6.460 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -3.906 1.833 -6.066 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -2.243 2.381 -5.748 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -3.068 2.867 -7.248 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -4.344 0.061 -7.754 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -3.535 0.978 -9.047 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -2.998 -0.673 -8.658 1.00 0.00 H new ATOM 659 N GLN A 46 2.088 0.767 -8.521 1.00 0.00 N ATOM 660 CA GLN A 46 3.249 1.062 -9.343 1.00 0.00 C ATOM 661 C GLN A 46 4.534 0.877 -8.533 1.00 0.00 C ATOM 662 O GLN A 46 4.707 1.500 -7.486 1.00 0.00 O ATOM 663 CB GLN A 46 3.166 2.476 -9.922 1.00 0.00 C ATOM 664 CG GLN A 46 2.798 2.439 -11.407 1.00 0.00 C ATOM 665 CD GLN A 46 1.926 3.638 -11.786 1.00 0.00 C ATOM 666 OE1 GLN A 46 2.356 4.565 -12.453 1.00 0.00 O ATOM 667 NE2 GLN A 46 0.681 3.569 -11.324 1.00 0.00 N ATOM 0 H GLN A 46 2.163 1.074 -7.551 1.00 0.00 H new ATOM 0 HA GLN A 46 3.265 0.362 -10.179 1.00 0.00 H new ATOM 0 HB2 GLN A 46 2.423 3.054 -9.374 1.00 0.00 H new ATOM 0 HB3 GLN A 46 4.123 2.983 -9.793 1.00 0.00 H new ATOM 0 HG2 GLN A 46 3.706 2.440 -12.010 1.00 0.00 H new ATOM 0 HG3 GLN A 46 2.267 1.514 -11.631 1.00 0.00 H new ATOM 0 HE21 GLN A 46 0.386 2.764 -10.771 1.00 0.00 H new ATOM 0 HE22 GLN A 46 0.021 4.321 -11.522 1.00 0.00 H new ATOM 676 N GLN A 47 5.401 0.018 -9.047 1.00 0.00 N ATOM 677 CA GLN A 47 6.664 -0.258 -8.384 1.00 0.00 C ATOM 678 C GLN A 47 7.800 0.509 -9.066 1.00 0.00 C ATOM 679 O GLN A 47 8.132 0.237 -10.219 1.00 0.00 O ATOM 680 CB GLN A 47 6.955 -1.760 -8.359 1.00 0.00 C ATOM 681 CG GLN A 47 6.377 -2.409 -7.100 1.00 0.00 C ATOM 682 CD GLN A 47 6.212 -3.918 -7.287 1.00 0.00 C ATOM 683 OE1 GLN A 47 5.115 -4.452 -7.302 1.00 0.00 O ATOM 684 NE2 GLN A 47 7.361 -4.574 -7.429 1.00 0.00 N ATOM 0 H GLN A 47 5.254 -0.496 -9.915 1.00 0.00 H new ATOM 0 HA GLN A 47 6.591 0.081 -7.351 1.00 0.00 H new ATOM 0 HB2 GLN A 47 6.528 -2.232 -9.244 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.032 -1.926 -8.397 1.00 0.00 H new ATOM 0 HG2 GLN A 47 7.033 -2.214 -6.252 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.412 -1.960 -6.866 1.00 0.00 H new ATOM 0 HE21 GLN A 47 8.245 -4.065 -7.407 1.00 0.00 H new ATOM 0 HE22 GLN A 47 7.358 -5.586 -7.560 1.00 0.00 H new ATOM 693 N GLU A 48 8.363 1.452 -8.325 1.00 0.00 N ATOM 694 CA GLU A 48 9.454 2.259 -8.844 1.00 0.00 C ATOM 695 C GLU A 48 10.699 2.094 -7.970 1.00 0.00 C ATOM 696 O GLU A 48 10.690 2.460 -6.796 1.00 0.00 O ATOM 697 CB GLU A 48 9.046 3.731 -8.945 1.00 0.00 C ATOM 698 CG GLU A 48 9.573 4.358 -10.238 1.00 0.00 C ATOM 699 CD GLU A 48 8.826 3.811 -11.456 1.00 0.00 C ATOM 700 OE1 GLU A 48 7.763 4.385 -11.775 1.00 0.00 O ATOM 701 OE2 GLU A 48 9.336 2.830 -12.041 1.00 0.00 O ATOM 0 H GLU A 48 8.084 1.675 -7.370 1.00 0.00 H new ATOM 0 HA GLU A 48 9.692 1.911 -9.849 1.00 0.00 H new ATOM 0 HB2 GLU A 48 7.960 3.814 -8.913 1.00 0.00 H new ATOM 0 HB3 GLU A 48 9.433 4.279 -8.086 1.00 0.00 H new ATOM 0 HG2 GLU A 48 9.460 5.441 -10.194 1.00 0.00 H new ATOM 0 HG3 GLU A 48 10.639 4.153 -10.338 1.00 0.00 H new ATOM 708 N ASP A 49 11.739 1.542 -8.577 1.00 0.00 N ATOM 709 CA ASP A 49 12.989 1.323 -7.869 1.00 0.00 C ATOM 710 C ASP A 49 13.263 2.514 -6.948 1.00 0.00 C ATOM 711 O ASP A 49 13.688 3.573 -7.407 1.00 0.00 O ATOM 712 CB ASP A 49 14.161 1.200 -8.845 1.00 0.00 C ATOM 713 CG ASP A 49 15.034 -0.041 -8.653 1.00 0.00 C ATOM 714 OD1 ASP A 49 14.445 -1.125 -8.456 1.00 0.00 O ATOM 715 OD2 ASP A 49 16.272 0.123 -8.709 1.00 0.00 O ATOM 0 H ASP A 49 11.742 1.240 -9.551 1.00 0.00 H new ATOM 0 HA ASP A 49 12.897 0.399 -7.299 1.00 0.00 H new ATOM 0 HB2 ASP A 49 13.769 1.196 -9.862 1.00 0.00 H new ATOM 0 HB3 ASP A 49 14.789 2.086 -8.749 1.00 0.00 H new ATOM 720 N GLY A 50 13.010 2.300 -5.666 1.00 0.00 N ATOM 721 CA GLY A 50 13.224 3.343 -4.676 1.00 0.00 C ATOM 722 C GLY A 50 11.974 3.550 -3.819 1.00 0.00 C ATOM 723 O GLY A 50 12.059 3.592 -2.592 1.00 0.00 O ATOM 0 H GLY A 50 12.659 1.420 -5.289 1.00 0.00 H new ATOM 0 HA2 GLY A 50 14.067 3.076 -4.038 1.00 0.00 H new ATOM 0 HA3 GLY A 50 13.485 4.276 -5.176 1.00 0.00 H new ATOM 727 N TRP A 51 10.843 3.675 -4.498 1.00 0.00 N ATOM 728 CA TRP A 51 9.578 3.877 -3.813 1.00 0.00 C ATOM 729 C TRP A 51 8.542 2.950 -4.452 1.00 0.00 C ATOM 730 O TRP A 51 8.614 2.660 -5.645 1.00 0.00 O ATOM 731 CB TRP A 51 9.165 5.349 -3.848 1.00 0.00 C ATOM 732 CG TRP A 51 9.911 6.229 -2.843 1.00 0.00 C ATOM 733 CD1 TRP A 51 11.165 6.695 -2.926 1.00 0.00 C ATOM 734 CD2 TRP A 51 9.396 6.733 -1.592 1.00 0.00 C ATOM 735 NE1 TRP A 51 11.494 7.459 -1.825 1.00 0.00 N ATOM 736 CE2 TRP A 51 10.385 7.483 -0.989 1.00 0.00 C ATOM 737 CE3 TRP A 51 8.137 6.561 -0.992 1.00 0.00 C ATOM 738 CZ2 TRP A 51 10.217 8.120 0.247 1.00 0.00 C ATOM 739 CZ3 TRP A 51 7.985 7.204 0.243 1.00 0.00 C ATOM 740 CH2 TRP A 51 8.970 7.963 0.864 1.00 0.00 C ATOM 0 H TRP A 51 10.777 3.640 -5.515 1.00 0.00 H new ATOM 0 HA TRP A 51 9.666 3.625 -2.756 1.00 0.00 H new ATOM 0 HB2 TRP A 51 9.333 5.739 -4.852 1.00 0.00 H new ATOM 0 HB3 TRP A 51 8.095 5.420 -3.653 1.00 0.00 H new ATOM 0 HD1 TRP A 51 11.834 6.497 -3.751 1.00 0.00 H new ATOM 0 HE1 TRP A 51 12.387 7.921 -1.656 1.00 0.00 H new ATOM 0 HE3 TRP A 51 7.349 5.979 -1.447 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 11.007 8.701 0.700 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 7.036 7.103 0.748 1.00 0.00 H new ATOM 0 HH2 TRP A 51 8.774 8.430 1.818 1.00 0.00 H new ATOM 751 N LEU A 52 7.601 2.510 -3.629 1.00 0.00 N ATOM 752 CA LEU A 52 6.551 1.622 -4.098 1.00 0.00 C ATOM 753 C LEU A 52 5.193 2.300 -3.910 1.00 0.00 C ATOM 754 O LEU A 52 4.890 2.802 -2.829 1.00 0.00 O ATOM 755 CB LEU A 52 6.657 0.258 -3.413 1.00 0.00 C ATOM 756 CG LEU A 52 8.075 -0.267 -3.180 1.00 0.00 C ATOM 757 CD1 LEU A 52 8.788 -0.530 -4.508 1.00 0.00 C ATOM 758 CD2 LEU A 52 8.870 0.681 -2.280 1.00 0.00 C ATOM 0 H LEU A 52 7.544 2.752 -2.640 1.00 0.00 H new ATOM 0 HA LEU A 52 6.666 1.427 -5.164 1.00 0.00 H new ATOM 0 HB2 LEU A 52 6.150 0.317 -2.450 1.00 0.00 H new ATOM 0 HB3 LEU A 52 6.115 -0.472 -4.015 1.00 0.00 H new ATOM 0 HG LEU A 52 8.004 -1.222 -2.659 1.00 0.00 H new ATOM 0 HD11 LEU A 52 9.794 -0.902 -4.313 1.00 0.00 H new ATOM 0 HD12 LEU A 52 8.231 -1.272 -5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 52 8.848 0.397 -5.078 1.00 0.00 H new ATOM 0 HD21 LEU A 52 9.874 0.284 -2.130 1.00 0.00 H new ATOM 0 HD22 LEU A 52 8.934 1.662 -2.751 1.00 0.00 H new ATOM 0 HD23 LEU A 52 8.369 0.773 -1.316 1.00 0.00 H new ATOM 770 N TYR A 53 4.411 2.294 -4.980 1.00 0.00 N ATOM 771 CA TYR A 53 3.092 2.903 -4.946 1.00 0.00 C ATOM 772 C TYR A 53 1.999 1.838 -4.845 1.00 0.00 C ATOM 773 O TYR A 53 2.118 0.763 -5.432 1.00 0.00 O ATOM 774 CB TYR A 53 2.938 3.649 -6.273 1.00 0.00 C ATOM 775 CG TYR A 53 1.688 4.528 -6.352 1.00 0.00 C ATOM 776 CD1 TYR A 53 1.530 5.583 -5.476 1.00 0.00 C ATOM 777 CD2 TYR A 53 0.719 4.265 -7.298 1.00 0.00 C ATOM 778 CE1 TYR A 53 0.353 6.409 -5.550 1.00 0.00 C ATOM 779 CE2 TYR A 53 -0.458 5.091 -7.372 1.00 0.00 C ATOM 780 CZ TYR A 53 -0.583 6.123 -6.495 1.00 0.00 C ATOM 781 OH TYR A 53 -1.694 6.903 -6.564 1.00 0.00 O ATOM 0 H TYR A 53 4.666 1.877 -5.875 1.00 0.00 H new ATOM 0 HA TYR A 53 2.995 3.561 -4.082 1.00 0.00 H new ATOM 0 HB2 TYR A 53 3.818 4.272 -6.432 1.00 0.00 H new ATOM 0 HB3 TYR A 53 2.911 2.923 -7.085 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.289 5.789 -4.736 1.00 0.00 H new ATOM 0 HD2 TYR A 53 0.843 3.439 -7.983 1.00 0.00 H new ATOM 0 HE1 TYR A 53 0.216 7.237 -4.870 1.00 0.00 H new ATOM 0 HE2 TYR A 53 -1.224 4.895 -8.107 1.00 0.00 H new ATOM 0 HH TYR A 53 -2.274 6.583 -7.286 1.00 0.00 H new ATOM 791 N GLY A 54 0.959 2.172 -4.095 1.00 0.00 N ATOM 792 CA GLY A 54 -0.155 1.258 -3.909 1.00 0.00 C ATOM 793 C GLY A 54 -1.355 1.975 -3.288 1.00 0.00 C ATOM 794 O GLY A 54 -1.342 3.195 -3.133 1.00 0.00 O ATOM 0 H GLY A 54 0.864 3.064 -3.609 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.441 0.828 -4.869 1.00 0.00 H new ATOM 0 HA3 GLY A 54 0.151 0.432 -3.268 1.00 0.00 H new ATOM 798 N GLU A 55 -2.364 1.186 -2.949 1.00 0.00 N ATOM 799 CA GLU A 55 -3.570 1.730 -2.348 1.00 0.00 C ATOM 800 C GLU A 55 -3.904 0.982 -1.056 1.00 0.00 C ATOM 801 O GLU A 55 -4.328 -0.172 -1.095 1.00 0.00 O ATOM 802 CB GLU A 55 -4.743 1.679 -3.329 1.00 0.00 C ATOM 803 CG GLU A 55 -6.072 1.907 -2.607 1.00 0.00 C ATOM 804 CD GLU A 55 -6.941 0.648 -2.648 1.00 0.00 C ATOM 805 OE1 GLU A 55 -7.289 0.235 -3.776 1.00 0.00 O ATOM 806 OE2 GLU A 55 -7.238 0.127 -1.552 1.00 0.00 O ATOM 0 H GLU A 55 -2.371 0.174 -3.079 1.00 0.00 H new ATOM 0 HA GLU A 55 -3.389 2.776 -2.103 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -4.610 2.437 -4.101 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -4.759 0.712 -3.832 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -5.884 2.190 -1.571 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -6.605 2.736 -3.072 1.00 0.00 H new ATOM 813 N ARG A 56 -3.699 1.669 0.058 1.00 0.00 N ATOM 814 CA ARG A 56 -3.973 1.084 1.360 1.00 0.00 C ATOM 815 C ARG A 56 -5.419 0.589 1.426 1.00 0.00 C ATOM 816 O ARG A 56 -6.355 1.380 1.314 1.00 0.00 O ATOM 817 CB ARG A 56 -3.736 2.098 2.480 1.00 0.00 C ATOM 818 CG ARG A 56 -4.248 1.564 3.820 1.00 0.00 C ATOM 819 CD ARG A 56 -3.742 2.422 4.981 1.00 0.00 C ATOM 820 NE ARG A 56 -4.082 3.843 4.747 1.00 0.00 N ATOM 821 CZ ARG A 56 -3.925 4.813 5.658 1.00 0.00 C ATOM 822 NH1 ARG A 56 -3.434 4.521 6.870 1.00 0.00 N ATOM 823 NH2 ARG A 56 -4.261 6.075 5.358 1.00 0.00 N ATOM 0 H ARG A 56 -3.346 2.626 0.086 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.292 0.244 1.496 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -2.671 2.320 2.556 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.240 3.034 2.241 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.338 1.553 3.819 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -3.919 0.533 3.954 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.188 2.082 5.916 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -2.663 2.310 5.083 1.00 0.00 H new ATOM 0 HE ARG A 56 -4.460 4.100 3.835 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -3.180 3.560 7.099 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.315 5.260 7.563 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -4.636 6.297 4.436 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -4.141 6.813 6.052 1.00 0.00 H new ATOM 837 N LEU A 57 -5.557 -0.716 1.606 1.00 0.00 N ATOM 838 CA LEU A 57 -6.874 -1.325 1.688 1.00 0.00 C ATOM 839 C LEU A 57 -7.581 -0.832 2.952 1.00 0.00 C ATOM 840 O LEU A 57 -8.807 -0.881 3.041 1.00 0.00 O ATOM 841 CB LEU A 57 -6.766 -2.849 1.600 1.00 0.00 C ATOM 842 CG LEU A 57 -5.895 -3.395 0.466 1.00 0.00 C ATOM 843 CD1 LEU A 57 -5.243 -4.720 0.865 1.00 0.00 C ATOM 844 CD2 LEU A 57 -6.696 -3.517 -0.831 1.00 0.00 C ATOM 0 H LEU A 57 -4.779 -1.369 1.697 1.00 0.00 H new ATOM 0 HA LEU A 57 -7.487 -1.022 0.839 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -6.372 -3.221 2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -7.770 -3.259 1.490 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.090 -2.684 0.281 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.630 -5.086 0.042 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -4.617 -4.567 1.744 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -6.017 -5.452 1.094 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -6.053 -3.907 -1.620 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -7.535 -4.195 -0.678 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -7.071 -2.535 -1.121 1.00 0.00 H new ATOM 856 N ARG A 58 -6.779 -0.367 3.898 1.00 0.00 N ATOM 857 CA ARG A 58 -7.313 0.135 5.153 1.00 0.00 C ATOM 858 C ARG A 58 -8.508 1.053 4.891 1.00 0.00 C ATOM 859 O ARG A 58 -9.638 0.723 5.249 1.00 0.00 O ATOM 860 CB ARG A 58 -6.248 0.906 5.935 1.00 0.00 C ATOM 861 CG ARG A 58 -6.601 0.972 7.423 1.00 0.00 C ATOM 862 CD ARG A 58 -5.340 1.078 8.282 1.00 0.00 C ATOM 863 NE ARG A 58 -5.357 0.040 9.336 1.00 0.00 N ATOM 864 CZ ARG A 58 -5.290 -1.277 9.096 1.00 0.00 C ATOM 865 NH1 ARG A 58 -5.201 -1.724 7.836 1.00 0.00 N ATOM 866 NH2 ARG A 58 -5.313 -2.146 10.116 1.00 0.00 N ATOM 0 H ARG A 58 -5.763 -0.327 3.821 1.00 0.00 H new ATOM 0 HA ARG A 58 -7.632 -0.723 5.745 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -5.279 0.424 5.809 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.157 1.915 5.534 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.246 1.831 7.610 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.165 0.083 7.706 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -4.454 0.960 7.658 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -5.281 2.067 8.735 1.00 0.00 H new ATOM 0 HE ARG A 58 -5.424 0.346 10.307 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -5.184 -1.062 7.060 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -5.150 -2.726 7.653 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -5.382 -1.805 11.075 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -5.262 -3.148 9.933 1.00 0.00 H new ATOM 880 N ASP A 59 -8.219 2.186 4.269 1.00 0.00 N ATOM 881 CA ASP A 59 -9.256 3.154 3.956 1.00 0.00 C ATOM 882 C ASP A 59 -9.360 3.310 2.437 1.00 0.00 C ATOM 883 O ASP A 59 -10.336 3.862 1.932 1.00 0.00 O ATOM 884 CB ASP A 59 -8.928 4.525 4.550 1.00 0.00 C ATOM 885 CG ASP A 59 -9.725 4.895 5.802 1.00 0.00 C ATOM 886 OD1 ASP A 59 -10.971 4.830 5.721 1.00 0.00 O ATOM 887 OD2 ASP A 59 -9.071 5.235 6.812 1.00 0.00 O ATOM 0 H ASP A 59 -7.281 2.456 3.973 1.00 0.00 H new ATOM 0 HA ASP A 59 -10.193 2.793 4.379 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -7.866 4.555 4.792 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -9.103 5.285 3.789 1.00 0.00 H new ATOM 892 N GLY A 60 -8.340 2.813 1.752 1.00 0.00 N ATOM 893 CA GLY A 60 -8.305 2.890 0.302 1.00 0.00 C ATOM 894 C GLY A 60 -7.454 4.073 -0.164 1.00 0.00 C ATOM 895 O GLY A 60 -7.647 4.587 -1.265 1.00 0.00 O ATOM 0 H GLY A 60 -7.532 2.356 2.175 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -7.900 1.964 -0.105 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -9.319 2.992 -0.085 1.00 0.00 H new ATOM 899 N GLU A 61 -6.529 4.471 0.698 1.00 0.00 N ATOM 900 CA GLU A 61 -5.648 5.584 0.388 1.00 0.00 C ATOM 901 C GLU A 61 -4.564 5.145 -0.599 1.00 0.00 C ATOM 902 O GLU A 61 -3.917 4.119 -0.399 1.00 0.00 O ATOM 903 CB GLU A 61 -5.028 6.163 1.662 1.00 0.00 C ATOM 904 CG GLU A 61 -5.632 7.529 1.994 1.00 0.00 C ATOM 905 CD GLU A 61 -4.613 8.419 2.710 1.00 0.00 C ATOM 906 OE1 GLU A 61 -3.995 7.913 3.672 1.00 0.00 O ATOM 907 OE2 GLU A 61 -4.477 9.584 2.280 1.00 0.00 O ATOM 0 H GLU A 61 -6.371 4.043 1.610 1.00 0.00 H new ATOM 0 HA GLU A 61 -6.240 6.371 -0.080 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -5.191 5.478 2.494 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -3.950 6.259 1.535 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -5.965 8.016 1.077 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -6.512 7.398 2.624 1.00 0.00 H new ATOM 914 N THR A 62 -4.401 5.944 -1.643 1.00 0.00 N ATOM 915 CA THR A 62 -3.407 5.651 -2.661 1.00 0.00 C ATOM 916 C THR A 62 -2.267 6.669 -2.603 1.00 0.00 C ATOM 917 O THR A 62 -2.456 7.838 -2.935 1.00 0.00 O ATOM 918 CB THR A 62 -4.116 5.610 -4.016 1.00 0.00 C ATOM 919 OG1 THR A 62 -5.432 5.158 -3.706 1.00 0.00 O ATOM 920 CG2 THR A 62 -3.557 4.523 -4.937 1.00 0.00 C ATOM 0 H THR A 62 -4.941 6.794 -1.806 1.00 0.00 H new ATOM 0 HA THR A 62 -2.942 4.680 -2.491 1.00 0.00 H new ATOM 0 HB THR A 62 -4.024 6.581 -4.503 1.00 0.00 H new ATOM 0 HG1 THR A 62 -5.962 5.104 -4.529 1.00 0.00 H new ATOM 0 HG21 THR A 62 -4.095 4.537 -5.885 1.00 0.00 H new ATOM 0 HG22 THR A 62 -2.498 4.709 -5.118 1.00 0.00 H new ATOM 0 HG23 THR A 62 -3.679 3.548 -4.465 1.00 0.00 H new ATOM 928 N GLY A 63 -1.108 6.189 -2.178 1.00 0.00 N ATOM 929 CA GLY A 63 0.063 7.043 -2.072 1.00 0.00 C ATOM 930 C GLY A 63 1.342 6.260 -2.376 1.00 0.00 C ATOM 931 O GLY A 63 1.284 5.089 -2.749 1.00 0.00 O ATOM 0 H GLY A 63 -0.954 5.219 -1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.029 7.880 -2.765 1.00 0.00 H new ATOM 0 HA3 GLY A 63 0.120 7.465 -1.069 1.00 0.00 H new ATOM 935 N TRP A 64 2.467 6.938 -2.205 1.00 0.00 N ATOM 936 CA TRP A 64 3.759 6.321 -2.457 1.00 0.00 C ATOM 937 C TRP A 64 4.322 5.840 -1.118 1.00 0.00 C ATOM 938 O TRP A 64 4.599 6.647 -0.231 1.00 0.00 O ATOM 939 CB TRP A 64 4.695 7.286 -3.187 1.00 0.00 C ATOM 940 CG TRP A 64 4.434 7.387 -4.691 1.00 0.00 C ATOM 941 CD1 TRP A 64 3.673 8.280 -5.338 1.00 0.00 C ATOM 942 CD2 TRP A 64 4.969 6.523 -5.716 1.00 0.00 C ATOM 943 NE1 TRP A 64 3.678 8.056 -6.700 1.00 0.00 N ATOM 944 CE2 TRP A 64 4.491 6.954 -6.937 1.00 0.00 C ATOM 945 CE3 TRP A 64 5.828 5.415 -5.615 1.00 0.00 C ATOM 946 CZ2 TRP A 64 4.817 6.334 -8.150 1.00 0.00 C ATOM 947 CZ3 TRP A 64 6.143 4.806 -6.836 1.00 0.00 C ATOM 948 CH2 TRP A 64 5.671 5.228 -8.073 1.00 0.00 C ATOM 0 H TRP A 64 2.511 7.909 -1.895 1.00 0.00 H new ATOM 0 HA TRP A 64 3.653 5.462 -3.119 1.00 0.00 H new ATOM 0 HB2 TRP A 64 4.596 8.277 -2.744 1.00 0.00 H new ATOM 0 HB3 TRP A 64 5.725 6.967 -3.028 1.00 0.00 H new ATOM 0 HD1 TRP A 64 3.125 9.075 -4.855 1.00 0.00 H new ATOM 0 HE1 TRP A 64 3.177 8.599 -7.403 1.00 0.00 H new ATOM 0 HE3 TRP A 64 6.214 5.061 -4.671 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 4.430 6.690 -9.093 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 6.799 3.948 -6.815 1.00 0.00 H new ATOM 0 HH2 TRP A 64 5.962 4.704 -8.972 1.00 0.00 H new ATOM 959 N PHE A 65 4.473 4.528 -1.013 1.00 0.00 N ATOM 960 CA PHE A 65 4.998 3.930 0.203 1.00 0.00 C ATOM 961 C PHE A 65 6.315 3.201 -0.069 1.00 0.00 C ATOM 962 O PHE A 65 6.419 2.436 -1.026 1.00 0.00 O ATOM 963 CB PHE A 65 3.959 2.918 0.689 1.00 0.00 C ATOM 964 CG PHE A 65 3.983 1.589 -0.069 1.00 0.00 C ATOM 965 CD1 PHE A 65 4.993 0.703 0.143 1.00 0.00 C ATOM 966 CD2 PHE A 65 2.995 1.294 -0.956 1.00 0.00 C ATOM 967 CE1 PHE A 65 5.015 -0.530 -0.560 1.00 0.00 C ATOM 968 CE2 PHE A 65 3.018 0.061 -1.660 1.00 0.00 C ATOM 969 CZ PHE A 65 4.027 -0.825 -1.447 1.00 0.00 C ATOM 0 H PHE A 65 4.241 3.862 -1.750 1.00 0.00 H new ATOM 0 HA PHE A 65 5.189 4.704 0.946 1.00 0.00 H new ATOM 0 HB2 PHE A 65 4.124 2.723 1.749 1.00 0.00 H new ATOM 0 HB3 PHE A 65 2.966 3.359 0.597 1.00 0.00 H new ATOM 0 HD1 PHE A 65 5.778 0.938 0.846 1.00 0.00 H new ATOM 0 HD2 PHE A 65 2.193 1.997 -1.125 1.00 0.00 H new ATOM 0 HE1 PHE A 65 5.816 -1.234 -0.391 1.00 0.00 H new ATOM 0 HE2 PHE A 65 2.234 -0.173 -2.365 1.00 0.00 H new ATOM 0 HZ PHE A 65 4.044 -1.763 -1.982 1.00 0.00 H new ATOM 979 N PRO A 66 7.314 3.470 0.814 1.00 0.00 N ATOM 980 CA PRO A 66 8.620 2.848 0.679 1.00 0.00 C ATOM 981 C PRO A 66 8.578 1.383 1.119 1.00 0.00 C ATOM 982 O PRO A 66 7.734 0.998 1.927 1.00 0.00 O ATOM 983 CB PRO A 66 9.551 3.698 1.529 1.00 0.00 C ATOM 984 CG PRO A 66 8.653 4.480 2.474 1.00 0.00 C ATOM 985 CD PRO A 66 7.227 4.370 1.960 1.00 0.00 C ATOM 0 HA PRO A 66 8.965 2.815 -0.354 1.00 0.00 H new ATOM 0 HB2 PRO A 66 10.253 3.074 2.083 1.00 0.00 H new ATOM 0 HB3 PRO A 66 10.143 4.370 0.908 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.726 4.082 3.486 1.00 0.00 H new ATOM 0 HG3 PRO A 66 8.963 5.524 2.519 1.00 0.00 H new ATOM 0 HD2 PRO A 66 6.560 3.973 2.725 1.00 0.00 H new ATOM 0 HD3 PRO A 66 6.835 5.344 1.669 1.00 0.00 H new ATOM 993 N GLU A 67 9.500 0.607 0.570 1.00 0.00 N ATOM 994 CA GLU A 67 9.580 -0.807 0.896 1.00 0.00 C ATOM 995 C GLU A 67 10.217 -0.999 2.274 1.00 0.00 C ATOM 996 O GLU A 67 9.845 -1.910 3.012 1.00 0.00 O ATOM 997 CB GLU A 67 10.353 -1.575 -0.178 1.00 0.00 C ATOM 998 CG GLU A 67 11.629 -0.830 -0.573 1.00 0.00 C ATOM 999 CD GLU A 67 12.825 -1.783 -0.632 1.00 0.00 C ATOM 1000 OE1 GLU A 67 12.877 -2.568 -1.603 1.00 0.00 O ATOM 1001 OE2 GLU A 67 13.659 -1.705 0.296 1.00 0.00 O ATOM 0 H GLU A 67 10.199 0.930 -0.099 1.00 0.00 H new ATOM 0 HA GLU A 67 8.568 -1.211 0.926 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.607 -2.568 0.192 1.00 0.00 H new ATOM 0 HB3 GLU A 67 9.722 -1.714 -1.056 1.00 0.00 H new ATOM 0 HG2 GLU A 67 11.491 -0.354 -1.544 1.00 0.00 H new ATOM 0 HG3 GLU A 67 11.828 -0.035 0.146 1.00 0.00 H new ATOM 1008 N ASP A 68 11.167 -0.127 2.578 1.00 0.00 N ATOM 1009 CA ASP A 68 11.860 -0.189 3.853 1.00 0.00 C ATOM 1010 C ASP A 68 10.833 -0.179 4.987 1.00 0.00 C ATOM 1011 O ASP A 68 11.135 -0.590 6.107 1.00 0.00 O ATOM 1012 CB ASP A 68 12.781 1.019 4.039 1.00 0.00 C ATOM 1013 CG ASP A 68 14.129 0.709 4.693 1.00 0.00 C ATOM 1014 OD1 ASP A 68 14.857 -0.131 4.122 1.00 0.00 O ATOM 1015 OD2 ASP A 68 14.400 1.319 5.750 1.00 0.00 O ATOM 0 H ASP A 68 11.473 0.627 1.963 1.00 0.00 H new ATOM 0 HA ASP A 68 12.455 -1.102 3.869 1.00 0.00 H new ATOM 0 HB2 ASP A 68 12.963 1.472 3.064 1.00 0.00 H new ATOM 0 HB3 ASP A 68 12.263 1.762 4.645 1.00 0.00 H new ATOM 1020 N PHE A 69 9.640 0.294 4.659 1.00 0.00 N ATOM 1021 CA PHE A 69 8.567 0.363 5.636 1.00 0.00 C ATOM 1022 C PHE A 69 7.485 -0.677 5.336 1.00 0.00 C ATOM 1023 O PHE A 69 6.364 -0.573 5.832 1.00 0.00 O ATOM 1024 CB PHE A 69 7.955 1.761 5.531 1.00 0.00 C ATOM 1025 CG PHE A 69 8.854 2.875 6.073 1.00 0.00 C ATOM 1026 CD1 PHE A 69 9.931 3.291 5.353 1.00 0.00 C ATOM 1027 CD2 PHE A 69 8.575 3.450 7.273 1.00 0.00 C ATOM 1028 CE1 PHE A 69 10.764 4.324 5.856 1.00 0.00 C ATOM 1029 CE2 PHE A 69 9.409 4.484 7.776 1.00 0.00 C ATOM 1030 CZ PHE A 69 10.486 4.899 7.057 1.00 0.00 C ATOM 0 H PHE A 69 9.393 0.633 3.730 1.00 0.00 H new ATOM 0 HA PHE A 69 8.959 0.164 6.633 1.00 0.00 H new ATOM 0 HB2 PHE A 69 7.726 1.969 4.486 1.00 0.00 H new ATOM 0 HB3 PHE A 69 7.010 1.775 6.073 1.00 0.00 H new ATOM 0 HD1 PHE A 69 10.152 2.835 4.399 1.00 0.00 H new ATOM 0 HD2 PHE A 69 7.719 3.121 7.844 1.00 0.00 H new ATOM 0 HE1 PHE A 69 11.619 4.654 5.285 1.00 0.00 H new ATOM 0 HE2 PHE A 69 9.188 4.941 8.729 1.00 0.00 H new ATOM 0 HZ PHE A 69 11.120 5.685 7.439 1.00 0.00 H new ATOM 1040 N ALA A 70 7.859 -1.657 4.526 1.00 0.00 N ATOM 1041 CA ALA A 70 6.936 -2.715 4.155 1.00 0.00 C ATOM 1042 C ALA A 70 7.721 -3.998 3.875 1.00 0.00 C ATOM 1043 O ALA A 70 8.950 -3.977 3.816 1.00 0.00 O ATOM 1044 CB ALA A 70 6.103 -2.267 2.952 1.00 0.00 C ATOM 0 H ALA A 70 8.789 -1.740 4.116 1.00 0.00 H new ATOM 0 HA ALA A 70 6.245 -2.924 4.971 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.410 -3.061 2.673 1.00 0.00 H new ATOM 0 HB2 ALA A 70 5.541 -1.370 3.212 1.00 0.00 H new ATOM 0 HB3 ALA A 70 6.764 -2.051 2.112 1.00 0.00 H new ATOM 1050 N ARG A 71 6.981 -5.084 3.710 1.00 0.00 N ATOM 1051 CA ARG A 71 7.593 -6.373 3.438 1.00 0.00 C ATOM 1052 C ARG A 71 6.795 -7.125 2.371 1.00 0.00 C ATOM 1053 O ARG A 71 5.661 -7.535 2.613 1.00 0.00 O ATOM 1054 CB ARG A 71 7.666 -7.226 4.706 1.00 0.00 C ATOM 1055 CG ARG A 71 8.873 -6.835 5.562 1.00 0.00 C ATOM 1056 CD ARG A 71 9.100 -7.848 6.685 1.00 0.00 C ATOM 1057 NE ARG A 71 9.811 -9.035 6.160 1.00 0.00 N ATOM 1058 CZ ARG A 71 9.199 -10.130 5.690 1.00 0.00 C ATOM 1059 NH1 ARG A 71 7.860 -10.196 5.677 1.00 0.00 N ATOM 1060 NH2 ARG A 71 9.924 -11.160 5.233 1.00 0.00 N ATOM 0 H ARG A 71 5.962 -5.098 3.759 1.00 0.00 H new ATOM 0 HA ARG A 71 8.605 -6.190 3.078 1.00 0.00 H new ATOM 0 HB2 ARG A 71 6.750 -7.103 5.284 1.00 0.00 H new ATOM 0 HB3 ARG A 71 7.733 -8.280 4.436 1.00 0.00 H new ATOM 0 HG2 ARG A 71 9.763 -6.775 4.936 1.00 0.00 H new ATOM 0 HG3 ARG A 71 8.716 -5.844 5.988 1.00 0.00 H new ATOM 0 HD2 ARG A 71 9.681 -7.391 7.486 1.00 0.00 H new ATOM 0 HD3 ARG A 71 8.144 -8.147 7.115 1.00 0.00 H new ATOM 0 HE ARG A 71 10.831 -9.018 6.156 1.00 0.00 H new ATOM 0 HH11 ARG A 71 7.307 -9.412 6.025 1.00 0.00 H new ATOM 0 HH12 ARG A 71 7.394 -11.030 5.319 1.00 0.00 H new ATOM 0 HH21 ARG A 71 10.943 -11.111 5.243 1.00 0.00 H new ATOM 0 HH22 ARG A 71 9.457 -11.993 4.875 1.00 0.00 H new ATOM 1074 N PHE A 72 7.419 -7.283 1.213 1.00 0.00 N ATOM 1075 CA PHE A 72 6.781 -7.978 0.108 1.00 0.00 C ATOM 1076 C PHE A 72 6.291 -9.362 0.541 1.00 0.00 C ATOM 1077 O PHE A 72 7.087 -10.288 0.690 1.00 0.00 O ATOM 1078 CB PHE A 72 7.837 -8.144 -0.986 1.00 0.00 C ATOM 1079 CG PHE A 72 7.729 -7.118 -2.116 1.00 0.00 C ATOM 1080 CD1 PHE A 72 6.859 -7.325 -3.141 1.00 0.00 C ATOM 1081 CD2 PHE A 72 8.502 -6.000 -2.096 1.00 0.00 C ATOM 1082 CE1 PHE A 72 6.758 -6.373 -4.190 1.00 0.00 C ATOM 1083 CE2 PHE A 72 8.402 -5.048 -3.145 1.00 0.00 C ATOM 1084 CZ PHE A 72 7.532 -5.255 -4.169 1.00 0.00 C ATOM 0 H PHE A 72 8.360 -6.942 1.016 1.00 0.00 H new ATOM 0 HA PHE A 72 5.919 -7.409 -0.241 1.00 0.00 H new ATOM 0 HB2 PHE A 72 8.827 -8.070 -0.535 1.00 0.00 H new ATOM 0 HB3 PHE A 72 7.753 -9.145 -1.409 1.00 0.00 H new ATOM 0 HD1 PHE A 72 6.245 -8.213 -3.157 1.00 0.00 H new ATOM 0 HD2 PHE A 72 9.192 -5.836 -1.282 1.00 0.00 H new ATOM 0 HE1 PHE A 72 6.067 -6.537 -5.004 1.00 0.00 H new ATOM 0 HE2 PHE A 72 9.017 -4.160 -3.129 1.00 0.00 H new ATOM 0 HZ PHE A 72 7.455 -4.531 -4.967 1.00 0.00 H new