USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 213 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 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -1.25 K(o=-1.2,f=-3.2!) USER MOD Single : A 35 SER OG : rot 12:sc= 1.07 USER MOD Single : A 36 SER OG : rot -84:sc= 0.528 USER MOD Single : A 41 ASN : amide:sc= -1.8 K(o=-1.8,f=-4.5!) USER MOD Single : A 44 GLN : amide:sc= -0.277 X(o=-0.28,f=-0.016) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -1.35 X(o=-1.4,f=-0.98!) USER MOD Single : A 52 LYS NZ :NH3+ -153:sc= -0.411 (180deg=-1.59!) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.325 1.238 -7.410 1.00 0.00 N ATOM 231 CA ARG A 29 5.588 1.965 -7.315 1.00 0.00 C ATOM 232 C ARG A 29 6.347 1.604 -6.042 1.00 0.00 C ATOM 233 O ARG A 29 7.545 1.323 -6.081 1.00 0.00 O ATOM 234 CB ARG A 29 5.333 3.473 -7.360 1.00 0.00 C ATOM 235 CG ARG A 29 5.344 4.050 -8.766 1.00 0.00 C ATOM 236 CD ARG A 29 6.696 3.863 -9.435 1.00 0.00 C ATOM 237 NE ARG A 29 7.798 4.275 -8.567 1.00 0.00 N ATOM 238 CZ ARG A 29 9.062 3.898 -8.746 1.00 0.00 C ATOM 239 NH1 ARG A 29 9.389 3.104 -9.756 1.00 0.00 N ATOM 240 NH2 ARG A 29 10.002 4.318 -7.910 1.00 0.00 N ATOM 0 HA ARG A 29 6.203 1.676 -8.167 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.369 3.684 -6.897 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.091 3.979 -6.762 1.00 0.00 H new ATOM 0 HG2 ARG A 29 4.571 3.568 -9.364 1.00 0.00 H new ATOM 0 HG3 ARG A 29 5.100 5.112 -8.727 1.00 0.00 H new ATOM 0 HD2 ARG A 29 6.823 2.816 -9.710 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.726 4.441 -10.359 1.00 0.00 H new ATOM 0 HE ARG A 29 7.586 4.887 -7.779 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.670 2.778 -10.402 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.360 2.819 -9.887 1.00 0.00 H new ATOM 0 HH21 ARG A 29 9.756 4.929 -7.131 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.971 4.030 -8.046 1.00 0.00 H new ATOM 254 N ARG A 30 5.646 1.624 -4.916 1.00 0.00 N ATOM 255 CA ARG A 30 6.252 1.308 -3.628 1.00 0.00 C ATOM 256 C ARG A 30 6.522 -0.188 -3.487 1.00 0.00 C ATOM 257 O ARG A 30 7.381 -0.600 -2.708 1.00 0.00 O ATOM 258 CB ARG A 30 5.348 1.781 -2.489 1.00 0.00 C ATOM 259 CG ARG A 30 6.108 2.235 -1.254 1.00 0.00 C ATOM 260 CD ARG A 30 5.179 2.847 -0.219 1.00 0.00 C ATOM 261 NE ARG A 30 5.504 2.412 1.137 1.00 0.00 N ATOM 262 CZ ARG A 30 4.664 2.499 2.166 1.00 0.00 C ATOM 263 NH1 ARG A 30 3.449 3.005 1.998 1.00 0.00 N ATOM 264 NH2 ARG A 30 5.040 2.078 3.366 1.00 0.00 N ATOM 0 H ARG A 30 4.654 1.856 -4.868 1.00 0.00 H new ATOM 0 HA ARG A 30 7.207 1.830 -3.575 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.729 2.604 -2.846 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.673 0.971 -2.212 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.632 1.386 -0.816 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.866 2.964 -1.540 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.240 3.934 -0.275 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.149 2.574 -0.450 1.00 0.00 H new ATOM 0 HE ARG A 30 6.430 2.018 1.305 1.00 0.00 H new ATOM 0 HH11 ARG A 30 3.155 3.330 1.077 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.809 3.069 2.790 1.00 0.00 H new ATOM 0 HH21 ARG A 30 5.973 1.688 3.500 1.00 0.00 H new ATOM 0 HH22 ARG A 30 4.397 2.145 4.155 1.00 0.00 H new ATOM 278 N ARG A 31 5.783 -0.998 -4.237 1.00 0.00 N ATOM 279 CA ARG A 31 5.944 -2.446 -4.183 1.00 0.00 C ATOM 280 C ARG A 31 7.356 -2.852 -4.588 1.00 0.00 C ATOM 281 O ARG A 31 7.968 -3.717 -3.963 1.00 0.00 O ATOM 282 CB ARG A 31 4.922 -3.131 -5.095 1.00 0.00 C ATOM 283 CG ARG A 31 3.681 -3.618 -4.365 1.00 0.00 C ATOM 284 CD ARG A 31 3.071 -4.829 -5.052 1.00 0.00 C ATOM 285 NE ARG A 31 2.670 -4.536 -6.426 1.00 0.00 N ATOM 286 CZ ARG A 31 1.810 -5.277 -7.122 1.00 0.00 C ATOM 287 NH1 ARG A 31 1.260 -6.355 -6.576 1.00 0.00 N ATOM 288 NH2 ARG A 31 1.499 -4.940 -8.365 1.00 0.00 N ATOM 0 H ARG A 31 5.067 -0.677 -4.889 1.00 0.00 H new ATOM 0 HA ARG A 31 5.774 -2.766 -3.155 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.622 -2.434 -5.878 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.399 -3.978 -5.588 1.00 0.00 H new ATOM 0 HG2 ARG A 31 3.939 -3.873 -3.337 1.00 0.00 H new ATOM 0 HG3 ARG A 31 2.945 -2.815 -4.320 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.791 -5.647 -5.051 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.203 -5.168 -4.486 1.00 0.00 H new ATOM 0 HE ARG A 31 3.073 -3.715 -6.879 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.496 -6.619 -5.619 1.00 0.00 H new ATOM 0 HH12 ARG A 31 0.602 -6.919 -7.113 1.00 0.00 H new ATOM 0 HH21 ARG A 31 1.918 -4.113 -8.789 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.840 -5.508 -8.898 1.00 0.00 H new ATOM 302 N GLN A 32 7.866 -2.223 -5.640 1.00 0.00 N ATOM 303 CA GLN A 32 9.205 -2.519 -6.131 1.00 0.00 C ATOM 304 C GLN A 32 10.266 -2.072 -5.131 1.00 0.00 C ATOM 305 O GLN A 32 11.281 -2.744 -4.945 1.00 0.00 O ATOM 306 CB GLN A 32 9.440 -1.835 -7.480 1.00 0.00 C ATOM 307 CG GLN A 32 10.776 -2.187 -8.115 1.00 0.00 C ATOM 308 CD GLN A 32 10.633 -2.689 -9.539 1.00 0.00 C ATOM 309 OE1 GLN A 32 11.083 -2.043 -10.486 1.00 0.00 O ATOM 310 NE2 GLN A 32 10.002 -3.847 -9.697 1.00 0.00 N ATOM 0 H GLN A 32 7.372 -1.505 -6.169 1.00 0.00 H new ATOM 0 HA GLN A 32 9.285 -3.599 -6.259 1.00 0.00 H new ATOM 0 HB2 GLN A 32 8.638 -2.113 -8.164 1.00 0.00 H new ATOM 0 HB3 GLN A 32 9.384 -0.755 -7.345 1.00 0.00 H new ATOM 0 HG2 GLN A 32 11.420 -1.308 -8.107 1.00 0.00 H new ATOM 0 HG3 GLN A 32 11.270 -2.950 -7.513 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.645 -4.349 -8.884 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.874 -4.235 -10.632 1.00 0.00 H new ATOM 319 N GLN A 33 10.026 -0.932 -4.492 1.00 0.00 N ATOM 320 CA GLN A 33 10.963 -0.395 -3.512 1.00 0.00 C ATOM 321 C GLN A 33 10.891 -1.167 -2.199 1.00 0.00 C ATOM 322 O GLN A 33 11.919 -1.495 -1.607 1.00 0.00 O ATOM 323 CB GLN A 33 10.679 1.088 -3.263 1.00 0.00 C ATOM 324 CG GLN A 33 11.057 1.984 -4.431 1.00 0.00 C ATOM 325 CD GLN A 33 10.125 3.170 -4.581 1.00 0.00 C ATOM 326 OE1 GLN A 33 9.427 3.303 -5.587 1.00 0.00 O ATOM 327 NE2 GLN A 33 10.106 4.040 -3.577 1.00 0.00 N ATOM 0 H GLN A 33 9.192 -0.363 -4.635 1.00 0.00 H new ATOM 0 HA GLN A 33 11.969 -0.504 -3.916 1.00 0.00 H new ATOM 0 HB2 GLN A 33 9.618 1.215 -3.047 1.00 0.00 H new ATOM 0 HB3 GLN A 33 11.226 1.410 -2.377 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.077 2.343 -4.293 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.046 1.399 -5.351 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.701 3.891 -2.762 1.00 0.00 H new ATOM 0 HE22 GLN A 33 9.497 4.857 -3.621 1.00 0.00 H new ATOM 336 N LEU A 34 9.675 -1.454 -1.748 1.00 0.00 N ATOM 337 CA LEU A 34 9.482 -2.188 -0.503 1.00 0.00 C ATOM 338 C LEU A 34 10.044 -3.599 -0.619 1.00 0.00 C ATOM 339 O LEU A 34 10.655 -4.114 0.318 1.00 0.00 O ATOM 340 CB LEU A 34 7.998 -2.237 -0.136 1.00 0.00 C ATOM 341 CG LEU A 34 7.556 -1.196 0.893 1.00 0.00 C ATOM 342 CD1 LEU A 34 6.066 -0.927 0.778 1.00 0.00 C ATOM 343 CD2 LEU A 34 7.910 -1.654 2.300 1.00 0.00 C ATOM 0 H LEU A 34 8.812 -1.191 -2.223 1.00 0.00 H new ATOM 0 HA LEU A 34 10.020 -1.666 0.289 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.409 -2.103 -1.043 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.766 -3.230 0.250 1.00 0.00 H new ATOM 0 HG LEU A 34 8.087 -0.266 0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.772 -0.184 1.519 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.840 -0.553 -0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.515 -1.851 0.953 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.588 -0.901 3.019 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.407 -2.597 2.513 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.988 -1.792 2.377 1.00 0.00 H new ATOM 355 N SER A 35 9.839 -4.217 -1.776 1.00 0.00 N ATOM 356 CA SER A 35 10.332 -5.566 -2.017 1.00 0.00 C ATOM 357 C SER A 35 11.853 -5.608 -1.913 1.00 0.00 C ATOM 358 O SER A 35 12.414 -6.458 -1.224 1.00 0.00 O ATOM 359 CB SER A 35 9.887 -6.056 -3.396 1.00 0.00 C ATOM 360 OG SER A 35 9.957 -7.469 -3.482 1.00 0.00 O ATOM 0 H SER A 35 9.335 -3.805 -2.561 1.00 0.00 H new ATOM 0 HA SER A 35 9.913 -6.225 -1.256 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.866 -5.727 -3.590 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.518 -5.610 -4.165 1.00 0.00 H new ATOM 0 HG SER A 35 10.089 -7.845 -2.587 1.00 0.00 H new ATOM 366 N SER A 36 12.513 -4.683 -2.603 1.00 0.00 N ATOM 367 CA SER A 36 13.970 -4.611 -2.588 1.00 0.00 C ATOM 368 C SER A 36 14.486 -4.188 -1.216 1.00 0.00 C ATOM 369 O SER A 36 15.511 -4.683 -0.747 1.00 0.00 O ATOM 370 CB SER A 36 14.463 -3.631 -3.655 1.00 0.00 C ATOM 371 OG SER A 36 13.845 -2.364 -3.509 1.00 0.00 O ATOM 0 H SER A 36 12.062 -3.973 -3.180 1.00 0.00 H new ATOM 0 HA SER A 36 14.358 -5.606 -2.808 1.00 0.00 H new ATOM 0 HB2 SER A 36 15.545 -3.522 -3.581 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.250 -4.031 -4.646 1.00 0.00 H new ATOM 0 HG SER A 36 12.973 -2.372 -3.955 1.00 0.00 H new ATOM 377 N GLU A 37 13.774 -3.262 -0.580 1.00 0.00 N ATOM 378 CA GLU A 37 14.164 -2.762 0.735 1.00 0.00 C ATOM 379 C GLU A 37 13.967 -3.822 1.815 1.00 0.00 C ATOM 380 O GLU A 37 14.835 -4.020 2.665 1.00 0.00 O ATOM 381 CB GLU A 37 13.358 -1.509 1.085 1.00 0.00 C ATOM 382 CG GLU A 37 14.053 -0.213 0.699 1.00 0.00 C ATOM 383 CD GLU A 37 14.818 0.405 1.853 1.00 0.00 C ATOM 384 OE1 GLU A 37 14.371 0.253 3.010 1.00 0.00 O ATOM 385 OE2 GLU A 37 15.863 1.039 1.601 1.00 0.00 O ATOM 0 H GLU A 37 12.923 -2.842 -0.954 1.00 0.00 H new ATOM 0 HA GLU A 37 15.224 -2.511 0.694 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.391 -1.557 0.584 1.00 0.00 H new ATOM 0 HB3 GLU A 37 13.161 -1.501 2.157 1.00 0.00 H new ATOM 0 HG2 GLU A 37 14.739 -0.405 -0.126 1.00 0.00 H new ATOM 0 HG3 GLU A 37 13.311 0.499 0.337 1.00 0.00 H new ATOM 392 N LEU A 38 12.823 -4.496 1.782 1.00 0.00 N ATOM 393 CA LEU A 38 12.519 -5.528 2.768 1.00 0.00 C ATOM 394 C LEU A 38 13.114 -6.874 2.362 1.00 0.00 C ATOM 395 O LEU A 38 13.307 -7.754 3.200 1.00 0.00 O ATOM 396 CB LEU A 38 11.006 -5.657 2.947 1.00 0.00 C ATOM 397 CG LEU A 38 10.317 -4.431 3.549 1.00 0.00 C ATOM 398 CD1 LEU A 38 8.806 -4.559 3.437 1.00 0.00 C ATOM 399 CD2 LEU A 38 10.734 -4.246 5.000 1.00 0.00 C ATOM 0 H LEU A 38 12.092 -4.348 1.086 1.00 0.00 H new ATOM 0 HA LEU A 38 12.969 -5.231 3.715 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.557 -5.866 1.976 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.803 -6.518 3.584 1.00 0.00 H new ATOM 0 HG LEU A 38 10.627 -3.550 2.988 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.333 -3.678 3.870 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.525 -4.642 2.387 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.476 -5.449 3.973 1.00 0.00 H new ATOM 0 HD21 LEU A 38 10.235 -3.369 5.413 1.00 0.00 H new ATOM 0 HD22 LEU A 38 10.453 -5.128 5.575 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.814 -4.107 5.053 1.00 0.00 H new ATOM 411 N GLY A 39 13.406 -7.029 1.074 1.00 0.00 N ATOM 412 CA GLY A 39 13.981 -8.269 0.588 1.00 0.00 C ATOM 413 C GLY A 39 12.996 -9.421 0.615 1.00 0.00 C ATOM 414 O GLY A 39 13.395 -10.583 0.697 1.00 0.00 O ATOM 0 H GLY A 39 13.254 -6.318 0.359 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.337 -8.124 -0.432 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.849 -8.525 1.195 1.00 0.00 H new ATOM 418 N LEU A 40 11.707 -9.103 0.544 1.00 0.00 N ATOM 419 CA LEU A 40 10.669 -10.129 0.558 1.00 0.00 C ATOM 420 C LEU A 40 10.044 -10.293 -0.820 1.00 0.00 C ATOM 421 O LEU A 40 10.186 -9.432 -1.689 1.00 0.00 O ATOM 422 CB LEU A 40 9.577 -9.791 1.579 1.00 0.00 C ATOM 423 CG LEU A 40 9.401 -8.306 1.887 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.978 -7.552 0.635 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.380 -8.115 2.999 1.00 0.00 C ATOM 0 H LEU A 40 11.357 -8.147 0.476 1.00 0.00 H new ATOM 0 HA LEU A 40 11.143 -11.068 0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.628 -10.183 1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.800 -10.313 2.509 1.00 0.00 H new ATOM 0 HG LEU A 40 10.356 -7.903 2.224 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.857 -6.495 0.871 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.742 -7.667 -0.134 1.00 0.00 H new ATOM 0 HD13 LEU A 40 8.032 -7.953 0.271 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.265 -7.052 3.208 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.421 -8.530 2.688 1.00 0.00 H new ATOM 0 HD23 LEU A 40 8.722 -8.627 3.899 1.00 0.00 H new ATOM 437 N ASN A 41 9.345 -11.404 -1.005 1.00 0.00 N ATOM 438 CA ASN A 41 8.684 -11.694 -2.270 1.00 0.00 C ATOM 439 C ASN A 41 7.343 -10.971 -2.346 1.00 0.00 C ATOM 440 O ASN A 41 6.687 -10.749 -1.328 1.00 0.00 O ATOM 441 CB ASN A 41 8.484 -13.205 -2.422 1.00 0.00 C ATOM 442 CG ASN A 41 7.673 -13.572 -3.652 1.00 0.00 C ATOM 443 OD1 ASN A 41 6.715 -14.339 -3.570 1.00 0.00 O ATOM 444 ND2 ASN A 41 8.057 -13.027 -4.799 1.00 0.00 N ATOM 0 H ASN A 41 9.221 -12.122 -0.292 1.00 0.00 H new ATOM 0 HA ASN A 41 9.314 -11.339 -3.085 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.458 -13.692 -2.476 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.983 -13.591 -1.534 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.551 -13.239 -5.659 1.00 0.00 H new ATOM 0 HD22 ASN A 41 8.858 -12.396 -4.821 1.00 0.00 H new ATOM 451 N GLU A 42 6.936 -10.611 -3.560 1.00 0.00 N ATOM 452 CA GLU A 42 5.669 -9.919 -3.772 1.00 0.00 C ATOM 453 C GLU A 42 4.531 -10.672 -3.094 1.00 0.00 C ATOM 454 O GLU A 42 3.540 -10.079 -2.670 1.00 0.00 O ATOM 455 CB GLU A 42 5.383 -9.801 -5.266 1.00 0.00 C ATOM 456 CG GLU A 42 6.463 -9.061 -6.037 1.00 0.00 C ATOM 457 CD GLU A 42 5.927 -8.372 -7.277 1.00 0.00 C ATOM 458 OE1 GLU A 42 5.269 -9.050 -8.095 1.00 0.00 O ATOM 459 OE2 GLU A 42 6.164 -7.155 -7.430 1.00 0.00 O ATOM 0 H GLU A 42 7.467 -10.788 -4.413 1.00 0.00 H new ATOM 0 HA GLU A 42 5.743 -8.922 -3.337 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.270 -10.801 -5.685 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.432 -9.287 -5.406 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.926 -8.320 -5.386 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.244 -9.764 -6.326 1.00 0.00 H new ATOM 466 N ALA A 43 4.689 -11.986 -2.984 1.00 0.00 N ATOM 467 CA ALA A 43 3.678 -12.819 -2.341 1.00 0.00 C ATOM 468 C ALA A 43 3.468 -12.345 -0.909 1.00 0.00 C ATOM 469 O ALA A 43 2.347 -12.328 -0.399 1.00 0.00 O ATOM 470 CB ALA A 43 4.097 -14.281 -2.370 1.00 0.00 C ATOM 0 H ALA A 43 5.502 -12.496 -3.329 1.00 0.00 H new ATOM 0 HA ALA A 43 2.738 -12.729 -2.885 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.332 -14.888 -1.886 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.217 -14.605 -3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.042 -14.399 -1.840 1.00 0.00 H new ATOM 476 N GLN A 44 4.560 -11.914 -0.288 1.00 0.00 N ATOM 477 CA GLN A 44 4.524 -11.377 1.064 1.00 0.00 C ATOM 478 C GLN A 44 4.001 -9.949 1.015 1.00 0.00 C ATOM 479 O GLN A 44 3.390 -9.458 1.961 1.00 0.00 O ATOM 480 CB GLN A 44 5.925 -11.381 1.669 1.00 0.00 C ATOM 481 CG GLN A 44 6.352 -12.729 2.226 1.00 0.00 C ATOM 482 CD GLN A 44 6.325 -12.771 3.743 1.00 0.00 C ATOM 483 OE1 GLN A 44 7.196 -13.368 4.373 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.321 -12.133 4.337 1.00 0.00 N ATOM 0 H GLN A 44 5.490 -11.927 -0.706 1.00 0.00 H new ATOM 0 HA GLN A 44 3.871 -11.995 1.680 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.640 -11.071 0.907 1.00 0.00 H new ATOM 0 HB3 GLN A 44 5.968 -10.639 2.467 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.694 -13.505 1.833 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.359 -12.959 1.878 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.620 -11.650 3.775 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.252 -12.126 5.355 1.00 0.00 H new ATOM 493 N ILE A 45 4.258 -9.298 -0.116 1.00 0.00 N ATOM 494 CA ILE A 45 3.832 -7.927 -0.338 1.00 0.00 C ATOM 495 C ILE A 45 2.310 -7.843 -0.382 1.00 0.00 C ATOM 496 O ILE A 45 1.716 -6.943 0.209 1.00 0.00 O ATOM 497 CB ILE A 45 4.433 -7.378 -1.654 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.944 -7.191 -1.496 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.776 -6.070 -2.069 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.321 -6.046 -0.580 1.00 0.00 C ATOM 0 H ILE A 45 4.766 -9.708 -0.900 1.00 0.00 H new ATOM 0 HA ILE A 45 4.193 -7.318 0.491 1.00 0.00 H new ATOM 0 HB ILE A 45 4.240 -8.105 -2.443 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.377 -8.113 -1.108 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.385 -7.020 -2.478 1.00 0.00 H new ATOM 0 HG21 ILE A 45 4.225 -5.716 -2.997 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.709 -6.231 -2.220 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.923 -5.325 -1.287 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.407 -5.974 -0.516 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.918 -5.114 -0.977 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.910 -6.225 0.414 1.00 0.00 H new ATOM 512 N LYS A 46 1.677 -8.798 -1.056 1.00 0.00 N ATOM 513 CA LYS A 46 0.220 -8.826 -1.133 1.00 0.00 C ATOM 514 C LYS A 46 -0.354 -8.878 0.277 1.00 0.00 C ATOM 515 O LYS A 46 -1.271 -8.130 0.622 1.00 0.00 O ATOM 516 CB LYS A 46 -0.253 -10.035 -1.943 1.00 0.00 C ATOM 517 CG LYS A 46 -1.585 -9.817 -2.640 1.00 0.00 C ATOM 518 CD LYS A 46 -1.395 -9.429 -4.098 1.00 0.00 C ATOM 519 CE LYS A 46 -2.719 -9.393 -4.842 1.00 0.00 C ATOM 520 NZ LYS A 46 -2.760 -8.300 -5.852 1.00 0.00 N ATOM 0 H LYS A 46 2.145 -9.556 -1.553 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.130 -7.924 -1.636 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.502 -10.280 -2.690 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.336 -10.896 -1.280 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.182 -10.727 -2.580 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.143 -9.035 -2.124 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -0.917 -8.451 -4.156 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -0.725 -10.140 -4.580 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -2.883 -10.350 -5.337 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.532 -9.259 -4.129 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.680 -8.310 -6.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -2.629 -7.384 -5.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.000 -8.442 -6.548 1.00 0.00 H new ATOM 534 N ILE A 47 0.224 -9.751 1.092 1.00 0.00 N ATOM 535 CA ILE A 47 -0.178 -9.906 2.483 1.00 0.00 C ATOM 536 C ILE A 47 0.210 -8.664 3.271 1.00 0.00 C ATOM 537 O ILE A 47 -0.531 -8.181 4.126 1.00 0.00 O ATOM 538 CB ILE A 47 0.522 -11.134 3.118 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.251 -12.426 2.828 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.718 -10.943 4.620 1.00 0.00 C ATOM 541 CD1 ILE A 47 -1.741 -12.317 3.052 1.00 0.00 C ATOM 0 H ILE A 47 0.983 -10.370 0.808 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.258 -10.049 2.513 1.00 0.00 H new ATOM 0 HB ILE A 47 1.507 -11.223 2.660 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.070 -12.720 1.794 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.143 -13.222 3.460 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.211 -11.821 5.037 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.334 -10.062 4.797 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.252 -10.810 5.099 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -2.214 -13.272 2.825 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.934 -12.055 4.092 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.151 -11.545 2.401 1.00 0.00 H new ATOM 553 N TRP A 48 1.399 -8.176 2.968 1.00 0.00 N ATOM 554 CA TRP A 48 1.965 -7.009 3.617 1.00 0.00 C ATOM 555 C TRP A 48 1.088 -5.788 3.395 1.00 0.00 C ATOM 556 O TRP A 48 0.729 -5.085 4.340 1.00 0.00 O ATOM 557 CB TRP A 48 3.358 -6.795 3.025 1.00 0.00 C ATOM 558 CG TRP A 48 4.138 -5.646 3.573 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.220 -5.721 4.395 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.937 -4.255 3.304 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.703 -4.466 4.648 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.933 -3.550 3.997 1.00 0.00 C ATOM 563 CE3 TRP A 48 3.014 -3.537 2.549 1.00 0.00 C ATOM 564 CZ2 TRP A 48 5.035 -2.165 3.954 1.00 0.00 C ATOM 565 CZ3 TRP A 48 3.114 -2.162 2.506 1.00 0.00 C ATOM 566 CH2 TRP A 48 4.118 -1.490 3.203 1.00 0.00 C ATOM 0 H TRP A 48 2.005 -8.584 2.256 1.00 0.00 H new ATOM 0 HA TRP A 48 2.027 -7.162 4.695 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.938 -7.706 3.176 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.255 -6.657 1.949 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.636 -6.636 4.790 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.511 -4.251 5.232 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.233 -4.048 2.006 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.811 -1.643 4.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.403 -1.596 1.923 1.00 0.00 H new ATOM 0 HH2 TRP A 48 4.170 -0.413 3.147 1.00 0.00 H new ATOM 577 N PHE A 49 0.743 -5.549 2.142 1.00 0.00 N ATOM 578 CA PHE A 49 -0.102 -4.418 1.791 1.00 0.00 C ATOM 579 C PHE A 49 -1.517 -4.614 2.291 1.00 0.00 C ATOM 580 O PHE A 49 -2.136 -3.689 2.814 1.00 0.00 O ATOM 581 CB PHE A 49 -0.061 -4.159 0.289 1.00 0.00 C ATOM 582 CG PHE A 49 1.101 -3.290 -0.064 1.00 0.00 C ATOM 583 CD1 PHE A 49 0.971 -1.915 -0.076 1.00 0.00 C ATOM 584 CD2 PHE A 49 2.337 -3.850 -0.318 1.00 0.00 C ATOM 585 CE1 PHE A 49 2.064 -1.108 -0.335 1.00 0.00 C ATOM 586 CE2 PHE A 49 3.431 -3.054 -0.588 1.00 0.00 C ATOM 587 CZ PHE A 49 3.297 -1.683 -0.591 1.00 0.00 C ATOM 0 H PHE A 49 1.034 -6.122 1.350 1.00 0.00 H new ATOM 0 HA PHE A 49 0.292 -3.531 2.288 1.00 0.00 H new ATOM 0 HB2 PHE A 49 0.010 -5.106 -0.247 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -0.988 -3.682 -0.028 1.00 0.00 H new ATOM 0 HD1 PHE A 49 0.008 -1.466 0.118 1.00 0.00 H new ATOM 0 HD2 PHE A 49 2.449 -4.924 -0.305 1.00 0.00 H new ATOM 0 HE1 PHE A 49 1.956 -0.033 -0.338 1.00 0.00 H new ATOM 0 HE2 PHE A 49 4.390 -3.505 -0.796 1.00 0.00 H new ATOM 0 HZ PHE A 49 4.154 -1.057 -0.793 1.00 0.00 H new ATOM 597 N GLN A 50 -2.026 -5.824 2.129 1.00 0.00 N ATOM 598 CA GLN A 50 -3.370 -6.128 2.570 1.00 0.00 C ATOM 599 C GLN A 50 -3.465 -6.049 4.091 1.00 0.00 C ATOM 600 O GLN A 50 -4.513 -5.710 4.641 1.00 0.00 O ATOM 601 CB GLN A 50 -3.797 -7.515 2.087 1.00 0.00 C ATOM 602 CG GLN A 50 -4.117 -7.572 0.602 1.00 0.00 C ATOM 603 CD GLN A 50 -5.529 -8.048 0.326 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.502 -7.417 0.740 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.649 -9.170 -0.376 1.00 0.00 N ATOM 0 H GLN A 50 -1.530 -6.604 1.698 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.044 -5.388 2.138 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.002 -8.227 2.306 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.674 -7.833 2.651 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.980 -6.582 0.167 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.410 -8.238 0.107 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.815 -9.661 -0.699 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.575 -9.540 -0.591 1.00 0.00 H new ATOM 614 N ASN A 51 -2.361 -6.367 4.771 1.00 0.00 N ATOM 615 CA ASN A 51 -2.329 -6.331 6.229 1.00 0.00 C ATOM 616 C ASN A 51 -2.163 -4.900 6.736 1.00 0.00 C ATOM 617 O ASN A 51 -2.819 -4.492 7.694 1.00 0.00 O ATOM 618 CB ASN A 51 -1.190 -7.205 6.757 1.00 0.00 C ATOM 619 CG ASN A 51 -1.586 -8.665 6.865 1.00 0.00 C ATOM 620 OD1 ASN A 51 -1.905 -9.310 5.866 1.00 0.00 O ATOM 621 ND2 ASN A 51 -1.567 -9.194 8.083 1.00 0.00 N ATOM 0 H ASN A 51 -1.483 -6.650 4.335 1.00 0.00 H new ATOM 0 HA ASN A 51 -3.278 -6.720 6.597 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.328 -7.113 6.096 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.881 -6.842 7.737 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -1.823 -10.172 8.218 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -1.296 -8.622 8.883 1.00 0.00 H new ATOM 628 N LYS A 52 -1.283 -4.146 6.087 1.00 0.00 N ATOM 629 CA LYS A 52 -1.031 -2.761 6.472 1.00 0.00 C ATOM 630 C LYS A 52 -2.274 -1.901 6.259 1.00 0.00 C ATOM 631 O LYS A 52 -2.483 -0.912 6.961 1.00 0.00 O ATOM 632 CB LYS A 52 0.144 -2.194 5.673 1.00 0.00 C ATOM 633 CG LYS A 52 1.222 -1.566 6.542 1.00 0.00 C ATOM 634 CD LYS A 52 1.782 -0.301 5.910 1.00 0.00 C ATOM 635 CE LYS A 52 2.109 0.749 6.960 1.00 0.00 C ATOM 636 NZ LYS A 52 0.962 0.993 7.877 1.00 0.00 N ATOM 0 H LYS A 52 -0.732 -4.470 5.292 1.00 0.00 H new ATOM 0 HA LYS A 52 -0.780 -2.744 7.533 1.00 0.00 H new ATOM 0 HB2 LYS A 52 0.587 -2.992 5.078 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -0.230 -1.446 4.974 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.809 -1.331 7.523 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.028 -2.283 6.699 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.681 -0.543 5.344 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.059 0.104 5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 52 2.974 0.426 7.539 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.385 1.681 6.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.018 1.961 8.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.070 0.874 7.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.996 0.314 8.664 1.00 0.00 H new