USER MOD reduce.3.24.130724 H: found=0, std=0, add=212, rem=0, adj=2 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= -0.0779 X(o=-0.078,f=0) USER MOD Single : A 35 SER OG : rot -47:sc= 0.0446 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0992 USER MOD Single : A 41 ASN : amide:sc= -0.536 K(o=-0.54,f=0) USER MOD Single : A 44 GLN : amide:sc= -0.247 X(o=-0.25,f=-0.0039) 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= -1.4 K(o=-1.4,f=-0.35) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 230 N ARG A 29 4.797 1.316 -7.615 1.00 0.00 N ATOM 231 CA ARG A 29 5.905 2.210 -7.300 1.00 0.00 C ATOM 232 C ARG A 29 6.566 1.826 -5.981 1.00 0.00 C ATOM 233 O ARG A 29 7.790 1.719 -5.897 1.00 0.00 O ATOM 234 CB ARG A 29 5.415 3.657 -7.233 1.00 0.00 C ATOM 235 CG ARG A 29 6.476 4.678 -7.611 1.00 0.00 C ATOM 236 CD ARG A 29 6.578 4.845 -9.119 1.00 0.00 C ATOM 237 NE ARG A 29 7.946 4.664 -9.599 1.00 0.00 N ATOM 238 CZ ARG A 29 8.938 5.516 -9.352 1.00 0.00 C ATOM 239 NH1 ARG A 29 8.719 6.610 -8.632 1.00 0.00 N ATOM 240 NH2 ARG A 29 10.153 5.276 -9.827 1.00 0.00 N ATOM 0 HA ARG A 29 6.646 2.117 -8.094 1.00 0.00 H new ATOM 0 HB2 ARG A 29 4.559 3.773 -7.897 1.00 0.00 H new ATOM 0 HB3 ARG A 29 5.065 3.867 -6.222 1.00 0.00 H new ATOM 0 HG2 ARG A 29 6.238 5.638 -7.153 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.441 4.365 -7.213 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.924 4.124 -9.609 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.224 5.837 -9.399 1.00 0.00 H new ATOM 0 HE ARG A 29 8.153 3.835 -10.157 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.787 6.801 -8.265 1.00 0.00 H new ATOM 0 HH12 ARG A 29 9.483 7.259 -8.446 1.00 0.00 H new ATOM 0 HH21 ARG A 29 10.327 4.438 -10.382 1.00 0.00 H new ATOM 0 HH22 ARG A 29 10.913 5.929 -9.637 1.00 0.00 H new ATOM 254 N ARG A 30 5.751 1.625 -4.955 1.00 0.00 N ATOM 255 CA ARG A 30 6.261 1.257 -3.636 1.00 0.00 C ATOM 256 C ARG A 30 6.588 -0.233 -3.564 1.00 0.00 C ATOM 257 O ARG A 30 7.401 -0.657 -2.742 1.00 0.00 O ATOM 258 CB ARG A 30 5.249 1.626 -2.550 1.00 0.00 C ATOM 259 CG ARG A 30 5.892 2.036 -1.235 1.00 0.00 C ATOM 260 CD ARG A 30 4.848 2.386 -0.188 1.00 0.00 C ATOM 261 NE ARG A 30 4.516 3.809 -0.199 1.00 0.00 N ATOM 262 CZ ARG A 30 5.326 4.764 0.252 1.00 0.00 C ATOM 263 NH1 ARG A 30 6.518 4.454 0.748 1.00 0.00 N ATOM 264 NH2 ARG A 30 4.945 6.033 0.206 1.00 0.00 N ATOM 0 H ARG A 30 4.736 1.710 -5.007 1.00 0.00 H new ATOM 0 HA ARG A 30 7.182 1.815 -3.468 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.624 2.443 -2.910 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.591 0.775 -2.374 1.00 0.00 H new ATOM 0 HG2 ARG A 30 6.519 1.224 -0.867 1.00 0.00 H new ATOM 0 HG3 ARG A 30 6.545 2.893 -1.400 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.945 1.802 -0.367 1.00 0.00 H new ATOM 0 HD3 ARG A 30 5.217 2.108 0.799 1.00 0.00 H new ATOM 0 HE ARG A 30 3.609 4.087 -0.575 1.00 0.00 H new ATOM 0 HH11 ARG A 30 6.817 3.480 0.785 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.134 5.190 1.092 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.031 6.278 -0.175 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.566 6.765 0.552 1.00 0.00 H new ATOM 278 N ARG A 31 5.951 -1.024 -4.422 1.00 0.00 N ATOM 279 CA ARG A 31 6.177 -2.465 -4.446 1.00 0.00 C ATOM 280 C ARG A 31 7.626 -2.788 -4.801 1.00 0.00 C ATOM 281 O ARG A 31 8.247 -3.658 -4.190 1.00 0.00 O ATOM 282 CB ARG A 31 5.233 -3.133 -5.450 1.00 0.00 C ATOM 283 CG ARG A 31 4.222 -4.067 -4.805 1.00 0.00 C ATOM 284 CD ARG A 31 2.976 -4.215 -5.663 1.00 0.00 C ATOM 285 NE ARG A 31 3.167 -5.175 -6.746 1.00 0.00 N ATOM 286 CZ ARG A 31 3.104 -6.495 -6.587 1.00 0.00 C ATOM 287 NH1 ARG A 31 2.857 -7.016 -5.390 1.00 0.00 N ATOM 288 NH2 ARG A 31 3.289 -7.298 -7.626 1.00 0.00 N ATOM 0 H ARG A 31 5.275 -0.692 -5.109 1.00 0.00 H new ATOM 0 HA ARG A 31 5.973 -2.854 -3.448 1.00 0.00 H new ATOM 0 HB2 ARG A 31 4.700 -2.361 -6.004 1.00 0.00 H new ATOM 0 HB3 ARG A 31 5.824 -3.694 -6.174 1.00 0.00 H new ATOM 0 HG2 ARG A 31 4.676 -5.045 -4.649 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.946 -3.684 -3.823 1.00 0.00 H new ATOM 0 HD2 ARG A 31 2.142 -4.535 -5.038 1.00 0.00 H new ATOM 0 HD3 ARG A 31 2.707 -3.245 -6.082 1.00 0.00 H new ATOM 0 HE ARG A 31 3.360 -4.813 -7.680 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.714 -6.404 -4.587 1.00 0.00 H new ATOM 0 HH12 ARG A 31 2.810 -8.028 -5.274 1.00 0.00 H new ATOM 0 HH21 ARG A 31 3.480 -6.904 -8.547 1.00 0.00 H new ATOM 0 HH22 ARG A 31 3.241 -8.309 -7.504 1.00 0.00 H new ATOM 302 N GLN A 32 8.157 -2.084 -5.794 1.00 0.00 N ATOM 303 CA GLN A 32 9.531 -2.299 -6.234 1.00 0.00 C ATOM 304 C GLN A 32 10.523 -1.957 -5.127 1.00 0.00 C ATOM 305 O GLN A 32 11.486 -2.687 -4.896 1.00 0.00 O ATOM 306 CB GLN A 32 9.827 -1.459 -7.477 1.00 0.00 C ATOM 307 CG GLN A 32 9.494 -2.163 -8.782 1.00 0.00 C ATOM 308 CD GLN A 32 10.297 -1.631 -9.953 1.00 0.00 C ATOM 309 OE1 GLN A 32 9.896 -0.671 -10.611 1.00 0.00 O ATOM 310 NE2 GLN A 32 11.438 -2.255 -10.219 1.00 0.00 N ATOM 0 H GLN A 32 7.657 -1.360 -6.310 1.00 0.00 H new ATOM 0 HA GLN A 32 9.643 -3.355 -6.480 1.00 0.00 H new ATOM 0 HB2 GLN A 32 9.260 -0.530 -7.420 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.883 -1.189 -7.479 1.00 0.00 H new ATOM 0 HG2 GLN A 32 9.682 -3.231 -8.673 1.00 0.00 H new ATOM 0 HG3 GLN A 32 8.431 -2.046 -8.992 1.00 0.00 H new ATOM 0 HE21 GLN A 32 11.732 -3.047 -9.647 1.00 0.00 H new ATOM 0 HE22 GLN A 32 12.021 -1.943 -10.995 1.00 0.00 H new ATOM 319 N GLN A 33 10.285 -0.839 -4.450 1.00 0.00 N ATOM 320 CA GLN A 33 11.161 -0.397 -3.371 1.00 0.00 C ATOM 321 C GLN A 33 10.947 -1.227 -2.109 1.00 0.00 C ATOM 322 O GLN A 33 11.905 -1.606 -1.436 1.00 0.00 O ATOM 323 CB GLN A 33 10.925 1.085 -3.070 1.00 0.00 C ATOM 324 CG GLN A 33 12.092 1.978 -3.456 1.00 0.00 C ATOM 325 CD GLN A 33 12.193 3.213 -2.582 1.00 0.00 C ATOM 326 OE1 GLN A 33 13.278 3.585 -2.135 1.00 0.00 O ATOM 327 NE2 GLN A 33 11.058 3.857 -2.334 1.00 0.00 N ATOM 0 H GLN A 33 9.493 -0.222 -4.629 1.00 0.00 H new ATOM 0 HA GLN A 33 12.191 -0.536 -3.698 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.033 1.417 -3.601 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.725 1.203 -2.005 1.00 0.00 H new ATOM 0 HG2 GLN A 33 13.019 1.410 -3.384 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.984 2.282 -4.497 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.181 3.513 -2.725 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.064 4.695 -1.753 1.00 0.00 H new ATOM 336 N LEU A 34 9.687 -1.505 -1.793 1.00 0.00 N ATOM 337 CA LEU A 34 9.357 -2.287 -0.608 1.00 0.00 C ATOM 338 C LEU A 34 9.901 -3.707 -0.725 1.00 0.00 C ATOM 339 O LEU A 34 10.361 -4.288 0.256 1.00 0.00 O ATOM 340 CB LEU A 34 7.844 -2.320 -0.397 1.00 0.00 C ATOM 341 CG LEU A 34 7.265 -1.085 0.296 1.00 0.00 C ATOM 342 CD1 LEU A 34 5.770 -0.984 0.043 1.00 0.00 C ATOM 343 CD2 LEU A 34 7.555 -1.125 1.788 1.00 0.00 C ATOM 0 H LEU A 34 8.880 -1.202 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 34 9.824 -1.810 0.254 1.00 0.00 H new ATOM 0 HB2 LEU A 34 7.359 -2.436 -1.366 1.00 0.00 H new ATOM 0 HB3 LEU A 34 7.593 -3.201 0.193 1.00 0.00 H new ATOM 0 HG LEU A 34 7.744 -0.199 -0.122 1.00 0.00 H new ATOM 0 HD11 LEU A 34 5.375 -0.100 0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 34 5.587 -0.907 -1.029 1.00 0.00 H new ATOM 0 HD13 LEU A 34 5.274 -1.873 0.433 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.136 -0.239 2.264 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.105 -2.018 2.222 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.633 -1.148 1.949 1.00 0.00 H new ATOM 355 N SER A 35 9.851 -4.256 -1.933 1.00 0.00 N ATOM 356 CA SER A 35 10.346 -5.605 -2.175 1.00 0.00 C ATOM 357 C SER A 35 11.862 -5.660 -2.014 1.00 0.00 C ATOM 358 O SER A 35 12.388 -6.498 -1.282 1.00 0.00 O ATOM 359 CB SER A 35 9.952 -6.072 -3.577 1.00 0.00 C ATOM 360 OG SER A 35 10.652 -5.347 -4.573 1.00 0.00 O ATOM 0 H SER A 35 9.474 -3.789 -2.758 1.00 0.00 H new ATOM 0 HA SER A 35 9.894 -6.271 -1.440 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.163 -7.136 -3.682 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.879 -5.945 -3.717 1.00 0.00 H new ATOM 0 HG SER A 35 10.616 -4.390 -4.367 1.00 0.00 H new ATOM 366 N SER A 36 12.558 -4.762 -2.705 1.00 0.00 N ATOM 367 CA SER A 36 14.014 -4.706 -2.641 1.00 0.00 C ATOM 368 C SER A 36 14.489 -4.249 -1.263 1.00 0.00 C ATOM 369 O SER A 36 15.459 -4.780 -0.722 1.00 0.00 O ATOM 370 CB SER A 36 14.555 -3.762 -3.716 1.00 0.00 C ATOM 371 OG SER A 36 14.444 -2.409 -3.310 1.00 0.00 O ATOM 0 H SER A 36 12.136 -4.063 -3.316 1.00 0.00 H new ATOM 0 HA SER A 36 14.396 -5.711 -2.819 1.00 0.00 H new ATOM 0 HB2 SER A 36 15.599 -3.999 -3.920 1.00 0.00 H new ATOM 0 HB3 SER A 36 14.006 -3.912 -4.646 1.00 0.00 H new ATOM 0 HG SER A 36 14.798 -1.826 -4.014 1.00 0.00 H new ATOM 377 N GLU A 37 13.805 -3.254 -0.707 1.00 0.00 N ATOM 378 CA GLU A 37 14.161 -2.713 0.601 1.00 0.00 C ATOM 379 C GLU A 37 13.958 -3.745 1.705 1.00 0.00 C ATOM 380 O GLU A 37 14.822 -3.925 2.565 1.00 0.00 O ATOM 381 CB GLU A 37 13.331 -1.463 0.900 1.00 0.00 C ATOM 382 CG GLU A 37 13.799 -0.701 2.129 1.00 0.00 C ATOM 383 CD GLU A 37 13.890 0.794 1.889 1.00 0.00 C ATOM 384 OE1 GLU A 37 12.956 1.355 1.277 1.00 0.00 O ATOM 385 OE2 GLU A 37 14.894 1.404 2.313 1.00 0.00 O ATOM 0 H GLU A 37 12.999 -2.805 -1.143 1.00 0.00 H new ATOM 0 HA GLU A 37 15.218 -2.448 0.574 1.00 0.00 H new ATOM 0 HB2 GLU A 37 13.366 -0.799 0.036 1.00 0.00 H new ATOM 0 HB3 GLU A 37 12.289 -1.753 1.038 1.00 0.00 H new ATOM 0 HG2 GLU A 37 13.112 -0.892 2.954 1.00 0.00 H new ATOM 0 HG3 GLU A 37 14.776 -1.076 2.435 1.00 0.00 H new ATOM 392 N LEU A 38 12.813 -4.418 1.683 1.00 0.00 N ATOM 393 CA LEU A 38 12.502 -5.428 2.690 1.00 0.00 C ATOM 394 C LEU A 38 13.098 -6.782 2.316 1.00 0.00 C ATOM 395 O LEU A 38 13.283 -7.646 3.173 1.00 0.00 O ATOM 396 CB LEU A 38 10.989 -5.554 2.866 1.00 0.00 C ATOM 397 CG LEU A 38 10.296 -4.315 3.432 1.00 0.00 C ATOM 398 CD1 LEU A 38 8.864 -4.227 2.929 1.00 0.00 C ATOM 399 CD2 LEU A 38 10.328 -4.335 4.953 1.00 0.00 C ATOM 0 H LEU A 38 12.086 -4.284 0.981 1.00 0.00 H new ATOM 0 HA LEU A 38 12.946 -5.108 3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 38 10.545 -5.790 1.899 1.00 0.00 H new ATOM 0 HB3 LEU A 38 10.785 -6.398 3.525 1.00 0.00 H new ATOM 0 HG LEU A 38 10.835 -3.432 3.088 1.00 0.00 H new ATOM 0 HD11 LEU A 38 8.387 -3.339 3.343 1.00 0.00 H new ATOM 0 HD12 LEU A 38 8.864 -4.166 1.841 1.00 0.00 H new ATOM 0 HD13 LEU A 38 8.313 -5.114 3.242 1.00 0.00 H new ATOM 0 HD21 LEU A 38 9.830 -3.445 5.339 1.00 0.00 H new ATOM 0 HD22 LEU A 38 9.814 -5.225 5.316 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.363 -4.349 5.295 1.00 0.00 H new ATOM 411 N GLY A 39 13.401 -6.962 1.034 1.00 0.00 N ATOM 412 CA GLY A 39 13.975 -8.214 0.576 1.00 0.00 C ATOM 413 C GLY A 39 12.972 -9.352 0.574 1.00 0.00 C ATOM 414 O GLY A 39 13.351 -10.519 0.662 1.00 0.00 O ATOM 0 H GLY A 39 13.259 -6.263 0.305 1.00 0.00 H new ATOM 0 HA2 GLY A 39 14.369 -8.081 -0.431 1.00 0.00 H new ATOM 0 HA3 GLY A 39 14.817 -8.478 1.216 1.00 0.00 H new ATOM 418 N LEU A 40 11.689 -9.015 0.470 1.00 0.00 N ATOM 419 CA LEU A 40 10.636 -10.025 0.453 1.00 0.00 C ATOM 420 C LEU A 40 10.037 -10.160 -0.940 1.00 0.00 C ATOM 421 O LEU A 40 10.211 -9.289 -1.791 1.00 0.00 O ATOM 422 CB LEU A 40 9.529 -9.679 1.455 1.00 0.00 C ATOM 423 CG LEU A 40 9.325 -8.188 1.720 1.00 0.00 C ATOM 424 CD1 LEU A 40 8.774 -7.499 0.481 1.00 0.00 C ATOM 425 CD2 LEU A 40 8.393 -7.983 2.905 1.00 0.00 C ATOM 0 H LEU A 40 11.355 -8.054 0.397 1.00 0.00 H new ATOM 0 HA LEU A 40 11.087 -10.975 0.739 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.590 -10.098 1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.753 -10.171 2.401 1.00 0.00 H new ATOM 0 HG LEU A 40 10.290 -7.743 1.960 1.00 0.00 H new ATOM 0 HD11 LEU A 40 8.634 -6.438 0.687 1.00 0.00 H new ATOM 0 HD12 LEU A 40 9.475 -7.620 -0.345 1.00 0.00 H new ATOM 0 HD13 LEU A 40 7.817 -7.945 0.212 1.00 0.00 H new ATOM 0 HD21 LEU A 40 8.258 -6.916 3.081 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.427 -8.441 2.692 1.00 0.00 H new ATOM 0 HD23 LEU A 40 8.826 -8.445 3.792 1.00 0.00 H new ATOM 437 N ASN A 41 9.323 -11.257 -1.161 1.00 0.00 N ATOM 438 CA ASN A 41 8.688 -11.505 -2.447 1.00 0.00 C ATOM 439 C ASN A 41 7.308 -10.858 -2.492 1.00 0.00 C ATOM 440 O ASN A 41 6.683 -10.634 -1.457 1.00 0.00 O ATOM 441 CB ASN A 41 8.571 -13.009 -2.698 1.00 0.00 C ATOM 442 CG ASN A 41 8.819 -13.372 -4.149 1.00 0.00 C ATOM 443 OD1 ASN A 41 9.884 -13.882 -4.500 1.00 0.00 O ATOM 444 ND2 ASN A 41 7.835 -13.111 -5.001 1.00 0.00 N ATOM 0 H ASN A 41 9.170 -11.988 -0.466 1.00 0.00 H new ATOM 0 HA ASN A 41 9.306 -11.064 -3.229 1.00 0.00 H new ATOM 0 HB2 ASN A 41 9.286 -13.537 -2.067 1.00 0.00 H new ATOM 0 HB3 ASN A 41 7.577 -13.347 -2.406 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.944 -13.334 -5.990 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.969 -12.688 -4.666 1.00 0.00 H new ATOM 451 N GLU A 42 6.836 -10.566 -3.699 1.00 0.00 N ATOM 452 CA GLU A 42 5.526 -9.951 -3.881 1.00 0.00 C ATOM 453 C GLU A 42 4.453 -10.750 -3.151 1.00 0.00 C ATOM 454 O GLU A 42 3.446 -10.202 -2.706 1.00 0.00 O ATOM 455 CB GLU A 42 5.186 -9.876 -5.366 1.00 0.00 C ATOM 456 CG GLU A 42 6.200 -9.095 -6.186 1.00 0.00 C ATOM 457 CD GLU A 42 6.206 -9.501 -7.646 1.00 0.00 C ATOM 458 OE1 GLU A 42 6.531 -10.673 -7.935 1.00 0.00 O ATOM 459 OE2 GLU A 42 5.888 -8.649 -8.502 1.00 0.00 O ATOM 0 H GLU A 42 7.341 -10.745 -4.567 1.00 0.00 H new ATOM 0 HA GLU A 42 5.558 -8.944 -3.466 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.112 -10.888 -5.764 1.00 0.00 H new ATOM 0 HB3 GLU A 42 4.205 -9.415 -5.482 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.980 -8.030 -6.110 1.00 0.00 H new ATOM 0 HG3 GLU A 42 7.195 -9.246 -5.767 1.00 0.00 H new ATOM 466 N ALA A 43 4.682 -12.053 -3.027 1.00 0.00 N ATOM 467 CA ALA A 43 3.737 -12.928 -2.339 1.00 0.00 C ATOM 468 C ALA A 43 3.546 -12.448 -0.907 1.00 0.00 C ATOM 469 O ALA A 43 2.443 -12.491 -0.364 1.00 0.00 O ATOM 470 CB ALA A 43 4.229 -14.367 -2.362 1.00 0.00 C ATOM 0 H ALA A 43 5.509 -12.526 -3.392 1.00 0.00 H new ATOM 0 HA ALA A 43 2.777 -12.892 -2.855 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.512 -15.005 -1.845 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.332 -14.700 -3.395 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.196 -14.429 -1.863 1.00 0.00 H new ATOM 476 N GLN A 44 4.629 -11.952 -0.323 1.00 0.00 N ATOM 477 CA GLN A 44 4.598 -11.409 1.029 1.00 0.00 C ATOM 478 C GLN A 44 4.012 -10.007 0.994 1.00 0.00 C ATOM 479 O GLN A 44 3.416 -9.534 1.961 1.00 0.00 O ATOM 480 CB GLN A 44 6.010 -11.350 1.602 1.00 0.00 C ATOM 481 CG GLN A 44 6.471 -12.649 2.242 1.00 0.00 C ATOM 482 CD GLN A 44 6.434 -12.599 3.758 1.00 0.00 C ATOM 483 OE1 GLN A 44 7.319 -13.131 4.428 1.00 0.00 O ATOM 484 NE2 GLN A 44 5.407 -11.960 4.307 1.00 0.00 N ATOM 0 H GLN A 44 5.546 -11.915 -0.768 1.00 0.00 H new ATOM 0 HA GLN A 44 3.983 -12.053 1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 44 6.704 -11.083 0.805 1.00 0.00 H new ATOM 0 HB3 GLN A 44 6.057 -10.554 2.345 1.00 0.00 H new ATOM 0 HG2 GLN A 44 5.838 -13.466 1.894 1.00 0.00 H new ATOM 0 HG3 GLN A 44 7.487 -12.871 1.914 1.00 0.00 H new ATOM 0 HE21 GLN A 44 4.696 -11.533 3.714 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.330 -11.896 5.322 1.00 0.00 H new ATOM 493 N ILE A 45 4.201 -9.353 -0.148 1.00 0.00 N ATOM 494 CA ILE A 45 3.715 -7.999 -0.361 1.00 0.00 C ATOM 495 C ILE A 45 2.187 -7.957 -0.352 1.00 0.00 C ATOM 496 O ILE A 45 1.591 -7.032 0.198 1.00 0.00 O ATOM 497 CB ILE A 45 4.250 -7.435 -1.696 1.00 0.00 C ATOM 498 CG1 ILE A 45 5.768 -7.246 -1.614 1.00 0.00 C ATOM 499 CG2 ILE A 45 3.568 -6.122 -2.051 1.00 0.00 C ATOM 500 CD1 ILE A 45 6.191 -6.092 -0.731 1.00 0.00 C ATOM 0 H ILE A 45 4.695 -9.748 -0.949 1.00 0.00 H new ATOM 0 HA ILE A 45 4.082 -7.380 0.458 1.00 0.00 H new ATOM 0 HB ILE A 45 4.023 -8.152 -2.485 1.00 0.00 H new ATOM 0 HG12 ILE A 45 6.220 -8.164 -1.238 1.00 0.00 H new ATOM 0 HG13 ILE A 45 6.160 -7.086 -2.618 1.00 0.00 H new ATOM 0 HG21 ILE A 45 3.965 -5.749 -2.995 1.00 0.00 H new ATOM 0 HG22 ILE A 45 2.494 -6.284 -2.148 1.00 0.00 H new ATOM 0 HG23 ILE A 45 3.755 -5.391 -1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 45 7.279 -6.020 -0.722 1.00 0.00 H new ATOM 0 HD12 ILE A 45 5.769 -5.164 -1.118 1.00 0.00 H new ATOM 0 HD13 ILE A 45 5.830 -6.259 0.284 1.00 0.00 H new ATOM 512 N LYS A 46 1.554 -8.966 -0.946 1.00 0.00 N ATOM 513 CA LYS A 46 0.095 -9.029 -0.979 1.00 0.00 C ATOM 514 C LYS A 46 -0.453 -8.975 0.441 1.00 0.00 C ATOM 515 O LYS A 46 -1.338 -8.179 0.754 1.00 0.00 O ATOM 516 CB LYS A 46 -0.371 -10.308 -1.677 1.00 0.00 C ATOM 517 CG LYS A 46 -1.589 -10.108 -2.562 1.00 0.00 C ATOM 518 CD LYS A 46 -2.873 -10.507 -1.848 1.00 0.00 C ATOM 519 CE LYS A 46 -3.528 -11.710 -2.506 1.00 0.00 C ATOM 520 NZ LYS A 46 -4.972 -11.816 -2.158 1.00 0.00 N ATOM 0 H LYS A 46 2.024 -9.745 -1.407 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.282 -8.175 -1.541 1.00 0.00 H new ATOM 0 HB2 LYS A 46 0.447 -10.701 -2.282 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -0.600 -11.061 -0.923 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -1.651 -9.063 -2.866 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -1.479 -10.699 -3.472 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.654 -10.736 -0.805 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.568 -9.667 -1.851 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.420 -11.635 -3.588 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.012 -12.619 -2.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.382 -12.649 -2.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.075 -11.913 -1.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.470 -10.960 -2.476 1.00 0.00 H new ATOM 534 N ILE A 47 0.111 -9.815 1.300 1.00 0.00 N ATOM 535 CA ILE A 47 -0.279 -9.864 2.704 1.00 0.00 C ATOM 536 C ILE A 47 0.164 -8.588 3.402 1.00 0.00 C ATOM 537 O ILE A 47 -0.540 -8.032 4.243 1.00 0.00 O ATOM 538 CB ILE A 47 0.377 -11.074 3.407 1.00 0.00 C ATOM 539 CG1 ILE A 47 -0.574 -12.272 3.405 1.00 0.00 C ATOM 540 CG2 ILE A 47 0.804 -10.729 4.832 1.00 0.00 C ATOM 541 CD1 ILE A 47 -0.377 -13.198 2.224 1.00 0.00 C ATOM 0 H ILE A 47 0.845 -10.476 1.047 1.00 0.00 H new ATOM 0 HA ILE A 47 -1.363 -9.963 2.758 1.00 0.00 H new ATOM 0 HB ILE A 47 1.275 -11.338 2.848 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -0.435 -12.837 4.327 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -1.602 -11.910 3.405 1.00 0.00 H new ATOM 0 HG21 ILE A 47 1.261 -11.603 5.296 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.525 -9.912 4.808 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -0.069 -10.426 5.410 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.085 -14.025 2.288 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -0.544 -12.648 1.298 1.00 0.00 H new ATOM 0 HD13 ILE A 47 0.640 -13.590 2.234 1.00 0.00 H new ATOM 553 N TRP A 48 1.355 -8.153 3.034 1.00 0.00 N ATOM 554 CA TRP A 48 1.966 -6.956 3.587 1.00 0.00 C ATOM 555 C TRP A 48 1.057 -5.754 3.400 1.00 0.00 C ATOM 556 O TRP A 48 0.780 -5.015 4.344 1.00 0.00 O ATOM 557 CB TRP A 48 3.299 -6.743 2.863 1.00 0.00 C ATOM 558 CG TRP A 48 4.103 -5.555 3.293 1.00 0.00 C ATOM 559 CD1 TRP A 48 5.261 -5.578 4.009 1.00 0.00 C ATOM 560 CD2 TRP A 48 3.843 -4.177 2.999 1.00 0.00 C ATOM 561 NE1 TRP A 48 5.735 -4.302 4.173 1.00 0.00 N ATOM 562 CE2 TRP A 48 4.883 -3.428 3.570 1.00 0.00 C ATOM 563 CE3 TRP A 48 2.835 -3.506 2.312 1.00 0.00 C ATOM 564 CZ2 TRP A 48 4.946 -2.043 3.473 1.00 0.00 C ATOM 565 CZ3 TRP A 48 2.897 -2.130 2.216 1.00 0.00 C ATOM 566 CH2 TRP A 48 3.946 -1.413 2.793 1.00 0.00 C ATOM 0 H TRP A 48 1.931 -8.624 2.337 1.00 0.00 H new ATOM 0 HA TRP A 48 2.129 -7.073 4.658 1.00 0.00 H new ATOM 0 HB2 TRP A 48 3.909 -7.636 2.998 1.00 0.00 H new ATOM 0 HB3 TRP A 48 3.098 -6.653 1.795 1.00 0.00 H new ATOM 0 HD1 TRP A 48 5.736 -6.470 4.391 1.00 0.00 H new ATOM 0 HE1 TRP A 48 6.590 -4.048 4.668 1.00 0.00 H new ATOM 0 HE3 TRP A 48 2.019 -4.052 1.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 5.757 -1.487 3.920 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.120 -1.599 1.685 1.00 0.00 H new ATOM 0 HH2 TRP A 48 3.966 -0.337 2.699 1.00 0.00 H new ATOM 577 N PHE A 49 0.594 -5.572 2.175 1.00 0.00 N ATOM 578 CA PHE A 49 -0.295 -4.461 1.859 1.00 0.00 C ATOM 579 C PHE A 49 -1.658 -4.643 2.493 1.00 0.00 C ATOM 580 O PHE A 49 -2.233 -3.698 3.035 1.00 0.00 O ATOM 581 CB PHE A 49 -0.394 -4.258 0.350 1.00 0.00 C ATOM 582 CG PHE A 49 0.711 -3.375 -0.135 1.00 0.00 C ATOM 583 CD1 PHE A 49 1.932 -3.915 -0.489 1.00 0.00 C ATOM 584 CD2 PHE A 49 0.546 -2.003 -0.173 1.00 0.00 C ATOM 585 CE1 PHE A 49 2.979 -3.102 -0.870 1.00 0.00 C ATOM 586 CE2 PHE A 49 1.588 -1.182 -0.567 1.00 0.00 C ATOM 587 CZ PHE A 49 2.809 -1.736 -0.910 1.00 0.00 C ATOM 0 H PHE A 49 0.817 -6.176 1.384 1.00 0.00 H new ATOM 0 HA PHE A 49 0.134 -3.555 2.286 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -0.345 -5.222 -0.156 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -1.358 -3.815 0.100 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.068 -4.986 -0.467 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -0.403 -1.569 0.107 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.931 -3.536 -1.137 1.00 0.00 H new ATOM 0 HE2 PHE A 49 1.449 -0.112 -0.607 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.627 -1.098 -1.209 1.00 0.00 H new ATOM 597 N GLN A 50 -2.172 -5.859 2.426 1.00 0.00 N ATOM 598 CA GLN A 50 -3.468 -6.152 3.001 1.00 0.00 C ATOM 599 C GLN A 50 -3.416 -6.045 4.523 1.00 0.00 C ATOM 600 O GLN A 50 -4.407 -5.696 5.164 1.00 0.00 O ATOM 601 CB GLN A 50 -3.936 -7.549 2.589 1.00 0.00 C ATOM 602 CG GLN A 50 -4.372 -7.642 1.136 1.00 0.00 C ATOM 603 CD GLN A 50 -5.513 -8.619 0.932 1.00 0.00 C ATOM 604 OE1 GLN A 50 -6.587 -8.248 0.461 1.00 0.00 O ATOM 605 NE2 GLN A 50 -5.283 -9.878 1.288 1.00 0.00 N ATOM 0 H GLN A 50 -1.713 -6.654 1.981 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.181 -5.419 2.623 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -3.128 -8.260 2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.767 -7.848 3.228 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -4.677 -6.655 0.788 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -3.523 -7.947 0.524 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -4.377 -10.141 1.675 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.013 -10.582 1.175 1.00 0.00 H new ATOM 614 N ASN A 51 -2.251 -6.350 5.098 1.00 0.00 N ATOM 615 CA ASN A 51 -2.077 -6.288 6.545 1.00 0.00 C ATOM 616 C ASN A 51 -2.193 -4.853 7.049 1.00 0.00 C ATOM 617 O ASN A 51 -2.822 -4.594 8.074 1.00 0.00 O ATOM 618 CB ASN A 51 -0.719 -6.873 6.940 1.00 0.00 C ATOM 619 CG ASN A 51 -0.815 -8.328 7.357 1.00 0.00 C ATOM 620 OD1 ASN A 51 -0.178 -8.753 8.321 1.00 0.00 O ATOM 621 ND2 ASN A 51 -1.616 -9.100 6.632 1.00 0.00 N ATOM 0 H ASN A 51 -1.419 -6.641 4.584 1.00 0.00 H new ATOM 0 HA ASN A 51 -2.869 -6.878 7.007 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -0.030 -6.783 6.100 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -0.300 -6.290 7.760 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -1.722 -10.087 6.866 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -2.125 -8.706 5.841 1.00 0.00 H new ATOM 628 N LYS A 52 -1.582 -3.924 6.322 1.00 0.00 N ATOM 629 CA LYS A 52 -1.618 -2.516 6.697 1.00 0.00 C ATOM 630 C LYS A 52 -3.020 -1.940 6.519 1.00 0.00 C ATOM 631 O LYS A 52 -3.424 -1.030 7.243 1.00 0.00 O ATOM 632 CB LYS A 52 -0.615 -1.716 5.862 1.00 0.00 C ATOM 633 CG LYS A 52 0.732 -1.529 6.544 1.00 0.00 C ATOM 634 CD LYS A 52 1.636 -0.599 5.751 1.00 0.00 C ATOM 635 CE LYS A 52 1.977 0.656 6.537 1.00 0.00 C ATOM 636 NZ LYS A 52 1.138 1.815 6.126 1.00 0.00 N ATOM 0 H LYS A 52 -1.056 -4.121 5.470 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.345 -2.440 7.749 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -0.463 -2.222 4.909 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.039 -0.737 5.639 1.00 0.00 H new ATOM 0 HG2 LYS A 52 0.581 -1.124 7.545 1.00 0.00 H new ATOM 0 HG3 LYS A 52 1.218 -2.497 6.662 1.00 0.00 H new ATOM 0 HD2 LYS A 52 2.554 -1.123 5.485 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.145 -0.322 4.818 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.838 0.467 7.601 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.029 0.900 6.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.402 2.651 6.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.290 2.013 5.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.135 1.592 6.288 1.00 0.00 H new