USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 282 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 13 SER OG : rot 180:sc= -0.427 USER MOD Single : A 23 HIS : no HD1:sc= -0.842 X(o=-0.84,f=-0.62) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0.36) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0501 USER MOD Single : A 40 THR OG1 : rot -89:sc= -0.718 USER MOD Single : A 46 LYS NZ :NH3+ 171:sc= 0.693 (180deg=0.651) USER MOD Single : A 47 HIS : no HD1:sc= -0.805 X(o=-0.8,f=-1) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 5.966 -0.576 -1.645 1.00 2.23 N ATOM 181 CA SER A 13 6.675 -0.928 -2.908 1.00 1.94 C ATOM 182 C SER A 13 5.723 -0.761 -4.111 1.00 1.31 C ATOM 183 O SER A 13 4.522 -0.680 -3.943 1.00 1.35 O ATOM 184 CB SER A 13 7.144 -2.381 -2.818 1.00 2.96 C ATOM 185 OG SER A 13 8.561 -2.292 -2.864 1.00 4.07 O ATOM 0 HA SER A 13 7.531 -0.268 -3.046 1.00 1.94 H new ATOM 0 HB2 SER A 13 6.804 -2.853 -1.896 1.00 2.96 H new ATOM 0 HB3 SER A 13 6.755 -2.977 -3.644 1.00 2.96 H new ATOM 0 HG SER A 13 8.947 -3.191 -2.809 1.00 4.07 H new ATOM 191 N PRO A 14 6.284 -0.711 -5.312 1.00 0.98 N ATOM 192 CA PRO A 14 5.474 -0.561 -6.528 1.00 0.47 C ATOM 193 C PRO A 14 4.414 -1.665 -6.610 1.00 0.38 C ATOM 194 O PRO A 14 3.362 -1.477 -7.189 1.00 0.13 O ATOM 195 CB PRO A 14 6.464 -0.678 -7.694 1.00 0.92 C ATOM 196 CG PRO A 14 7.887 -0.850 -7.080 1.00 1.43 C ATOM 197 CD PRO A 14 7.737 -0.808 -5.547 1.00 1.40 C ATOM 0 HA PRO A 14 4.940 0.389 -6.543 1.00 0.47 H new ATOM 0 HB2 PRO A 14 6.213 -1.529 -8.327 1.00 0.92 H new ATOM 0 HB3 PRO A 14 6.422 0.211 -8.324 1.00 0.92 H new ATOM 0 HG2 PRO A 14 8.330 -1.794 -7.396 1.00 1.43 H new ATOM 0 HG3 PRO A 14 8.551 -0.056 -7.422 1.00 1.43 H new ATOM 0 HD2 PRO A 14 8.153 -1.703 -5.084 1.00 1.40 H new ATOM 0 HD3 PRO A 14 8.264 0.046 -5.121 1.00 1.40 H new ATOM 205 N ALA A 15 4.716 -2.793 -6.029 1.00 0.91 N ATOM 206 CA ALA A 15 3.735 -3.916 -6.059 1.00 0.95 C ATOM 207 C ALA A 15 2.420 -3.478 -5.407 1.00 0.97 C ATOM 208 O ALA A 15 1.396 -4.106 -5.585 1.00 0.91 O ATOM 209 CB ALA A 15 4.313 -5.106 -5.296 1.00 1.22 C ATOM 0 H ALA A 15 5.590 -2.986 -5.539 1.00 0.91 H new ATOM 0 HA ALA A 15 3.541 -4.200 -7.093 1.00 0.95 H new ATOM 0 HB1 ALA A 15 3.600 -5.931 -5.314 1.00 1.22 H new ATOM 0 HB2 ALA A 15 5.245 -5.421 -5.765 1.00 1.22 H new ATOM 0 HB3 ALA A 15 4.507 -4.817 -4.263 1.00 1.22 H new ATOM 215 N ILE A 16 2.481 -2.406 -4.663 1.00 1.11 N ATOM 216 CA ILE A 16 1.244 -1.909 -3.993 1.00 1.25 C ATOM 217 C ILE A 16 0.129 -1.717 -5.026 1.00 1.13 C ATOM 218 O ILE A 16 -1.040 -1.804 -4.706 1.00 1.30 O ATOM 219 CB ILE A 16 1.550 -0.570 -3.310 1.00 1.35 C ATOM 220 CG1 ILE A 16 0.405 -0.225 -2.350 1.00 1.56 C ATOM 221 CG2 ILE A 16 1.670 0.526 -4.373 1.00 1.16 C ATOM 222 CD1 ILE A 16 0.534 1.236 -1.910 1.00 1.39 C ATOM 0 H ILE A 16 3.324 -1.858 -4.491 1.00 1.11 H new ATOM 0 HA ILE A 16 0.915 -2.637 -3.251 1.00 1.25 H new ATOM 0 HB ILE A 16 2.486 -0.643 -2.756 1.00 1.35 H new ATOM 0 HG12 ILE A 16 -0.556 -0.386 -2.839 1.00 1.56 H new ATOM 0 HG13 ILE A 16 0.434 -0.882 -1.481 1.00 1.56 H new ATOM 0 HG21 ILE A 16 1.887 1.479 -3.890 1.00 1.16 H new ATOM 0 HG22 ILE A 16 2.476 0.277 -5.063 1.00 1.16 H new ATOM 0 HG23 ILE A 16 0.732 0.604 -4.923 1.00 1.16 H new ATOM 0 HD11 ILE A 16 -0.279 1.484 -1.227 1.00 1.39 H new ATOM 0 HD12 ILE A 16 1.489 1.381 -1.405 1.00 1.39 H new ATOM 0 HD13 ILE A 16 0.484 1.885 -2.784 1.00 1.39 H new ATOM 234 N ARG A 17 0.517 -1.464 -6.246 1.00 0.87 N ATOM 235 CA ARG A 17 -0.504 -1.265 -7.317 1.00 0.82 C ATOM 236 C ARG A 17 -1.048 -2.618 -7.785 1.00 0.75 C ATOM 237 O ARG A 17 -2.232 -2.878 -7.698 1.00 1.12 O ATOM 238 CB ARG A 17 0.142 -0.537 -8.492 1.00 0.66 C ATOM 239 CG ARG A 17 0.902 0.682 -7.967 1.00 1.05 C ATOM 240 CD ARG A 17 1.172 1.644 -9.126 1.00 0.81 C ATOM 241 NE ARG A 17 1.224 0.868 -10.397 1.00 1.37 N ATOM 242 CZ ARG A 17 1.986 1.285 -11.370 1.00 2.04 C ATOM 243 NH1 ARG A 17 1.802 2.487 -11.843 1.00 1.86 N ATOM 244 NH2 ARG A 17 2.906 0.486 -11.836 1.00 3.27 N ATOM 0 H ARG A 17 1.488 -1.387 -6.547 1.00 0.87 H new ATOM 0 HA ARG A 17 -1.330 -0.672 -6.923 1.00 0.82 H new ATOM 0 HB2 ARG A 17 0.822 -1.205 -9.021 1.00 0.66 H new ATOM 0 HB3 ARG A 17 -0.620 -0.226 -9.207 1.00 0.66 H new ATOM 0 HG2 ARG A 17 0.321 1.182 -7.192 1.00 1.05 H new ATOM 0 HG3 ARG A 17 1.842 0.371 -7.510 1.00 1.05 H new ATOM 0 HD2 ARG A 17 0.389 2.400 -9.178 1.00 0.81 H new ATOM 0 HD3 ARG A 17 2.113 2.170 -8.967 1.00 0.81 H new ATOM 0 HE ARG A 17 0.669 0.019 -10.505 1.00 1.37 H new ATOM 0 HH11 ARG A 17 1.072 3.083 -11.452 1.00 1.86 H new ATOM 0 HH12 ARG A 17 2.388 2.831 -12.604 1.00 1.86 H new ATOM 0 HH21 ARG A 17 3.020 -0.447 -11.440 1.00 3.27 H new ATOM 0 HH22 ARG A 17 3.512 0.794 -12.597 1.00 3.27 H new ATOM 258 N ARG A 18 -0.171 -3.452 -8.275 1.00 0.43 N ATOM 259 CA ARG A 18 -0.623 -4.792 -8.750 1.00 0.41 C ATOM 260 C ARG A 18 -1.438 -5.488 -7.656 1.00 0.36 C ATOM 261 O ARG A 18 -2.161 -6.429 -7.917 1.00 0.25 O ATOM 262 CB ARG A 18 0.600 -5.641 -9.093 1.00 0.45 C ATOM 263 CG ARG A 18 1.664 -4.749 -9.739 1.00 1.04 C ATOM 264 CD ARG A 18 2.680 -5.629 -10.469 1.00 1.46 C ATOM 265 NE ARG A 18 4.008 -4.955 -10.451 1.00 2.61 N ATOM 266 CZ ARG A 18 5.039 -5.554 -10.982 1.00 3.02 C ATOM 267 NH1 ARG A 18 4.868 -6.262 -12.064 1.00 2.46 N ATOM 268 NH2 ARG A 18 6.206 -5.426 -10.413 1.00 4.31 N ATOM 0 H ARG A 18 0.828 -3.267 -8.367 1.00 0.43 H new ATOM 0 HA ARG A 18 -1.248 -4.670 -9.634 1.00 0.41 H new ATOM 0 HB2 ARG A 18 0.998 -6.109 -8.192 1.00 0.45 H new ATOM 0 HB3 ARG A 18 0.320 -6.446 -9.773 1.00 0.45 H new ATOM 0 HG2 ARG A 18 1.198 -4.054 -10.438 1.00 1.04 H new ATOM 0 HG3 ARG A 18 2.164 -4.149 -8.978 1.00 1.04 H new ATOM 0 HD2 ARG A 18 2.747 -6.605 -9.988 1.00 1.46 H new ATOM 0 HD3 ARG A 18 2.359 -5.801 -11.496 1.00 1.46 H new ATOM 0 HE ARG A 18 4.111 -4.033 -10.027 1.00 2.61 H new ATOM 0 HH11 ARG A 18 3.940 -6.340 -12.481 1.00 2.46 H new ATOM 0 HH12 ARG A 18 5.662 -6.737 -12.493 1.00 2.46 H new ATOM 0 HH21 ARG A 18 6.302 -4.865 -9.567 1.00 4.31 H new ATOM 0 HH22 ARG A 18 7.022 -5.887 -10.814 1.00 4.31 H new ATOM 282 N LEU A 19 -1.302 -5.006 -6.450 1.00 0.64 N ATOM 283 CA LEU A 19 -2.062 -5.622 -5.323 1.00 0.61 C ATOM 284 C LEU A 19 -3.567 -5.417 -5.529 1.00 0.50 C ATOM 285 O LEU A 19 -4.366 -6.255 -5.160 1.00 0.35 O ATOM 286 CB LEU A 19 -1.630 -4.964 -4.013 1.00 0.88 C ATOM 287 CG LEU A 19 -2.162 -5.787 -2.838 1.00 0.81 C ATOM 288 CD1 LEU A 19 -1.076 -6.759 -2.371 1.00 0.97 C ATOM 289 CD2 LEU A 19 -2.525 -4.846 -1.687 1.00 0.93 C ATOM 0 H LEU A 19 -0.704 -4.220 -6.197 1.00 0.64 H new ATOM 0 HA LEU A 19 -1.854 -6.691 -5.288 1.00 0.61 H new ATOM 0 HB2 LEU A 19 -0.543 -4.900 -3.965 1.00 0.88 H new ATOM 0 HB3 LEU A 19 -2.012 -3.944 -3.961 1.00 0.88 H new ATOM 0 HG LEU A 19 -3.045 -6.345 -3.150 1.00 0.81 H new ATOM 0 HD11 LEU A 19 -1.450 -7.348 -1.534 1.00 0.97 H new ATOM 0 HD12 LEU A 19 -0.806 -7.425 -3.191 1.00 0.97 H new ATOM 0 HD13 LEU A 19 -0.197 -6.198 -2.055 1.00 0.97 H new ATOM 0 HD21 LEU A 19 -2.905 -5.428 -0.847 1.00 0.93 H new ATOM 0 HD22 LEU A 19 -1.638 -4.294 -1.375 1.00 0.93 H new ATOM 0 HD23 LEU A 19 -3.291 -4.145 -2.018 1.00 0.93 H new ATOM 301 N LEU A 20 -3.919 -4.305 -6.111 1.00 0.65 N ATOM 302 CA LEU A 20 -5.367 -4.026 -6.349 1.00 0.71 C ATOM 303 C LEU A 20 -5.857 -4.791 -7.583 1.00 0.71 C ATOM 304 O LEU A 20 -7.045 -4.964 -7.778 1.00 0.96 O ATOM 305 CB LEU A 20 -5.558 -2.527 -6.570 1.00 1.02 C ATOM 306 CG LEU A 20 -5.543 -1.815 -5.216 1.00 1.07 C ATOM 307 CD1 LEU A 20 -4.945 -0.418 -5.389 1.00 1.51 C ATOM 308 CD2 LEU A 20 -6.977 -1.689 -4.700 1.00 0.89 C ATOM 0 H LEU A 20 -3.275 -3.581 -6.431 1.00 0.65 H new ATOM 0 HA LEU A 20 -5.942 -4.350 -5.482 1.00 0.71 H new ATOM 0 HB2 LEU A 20 -4.765 -2.137 -7.209 1.00 1.02 H new ATOM 0 HB3 LEU A 20 -6.501 -2.340 -7.083 1.00 1.02 H new ATOM 0 HG LEU A 20 -4.945 -2.385 -4.506 1.00 1.07 H new ATOM 0 HD11 LEU A 20 -4.932 0.094 -4.427 1.00 1.51 H new ATOM 0 HD12 LEU A 20 -3.927 -0.503 -5.769 1.00 1.51 H new ATOM 0 HD13 LEU A 20 -5.549 0.152 -6.095 1.00 1.51 H new ATOM 0 HD21 LEU A 20 -6.973 -1.182 -3.735 1.00 0.89 H new ATOM 0 HD22 LEU A 20 -7.570 -1.113 -5.410 1.00 0.89 H new ATOM 0 HD23 LEU A 20 -7.411 -2.682 -4.587 1.00 0.89 H new ATOM 320 N ALA A 21 -4.932 -5.233 -8.390 1.00 0.63 N ATOM 321 CA ALA A 21 -5.329 -5.987 -9.617 1.00 0.70 C ATOM 322 C ALA A 21 -5.306 -7.495 -9.342 1.00 0.60 C ATOM 323 O ALA A 21 -5.692 -8.286 -10.179 1.00 0.91 O ATOM 324 CB ALA A 21 -4.350 -5.658 -10.742 1.00 0.79 C ATOM 0 H ALA A 21 -3.928 -5.108 -8.257 1.00 0.63 H new ATOM 0 HA ALA A 21 -6.339 -5.698 -9.906 1.00 0.70 H new ATOM 0 HB1 ALA A 21 -4.633 -6.205 -11.642 1.00 0.79 H new ATOM 0 HB2 ALA A 21 -4.375 -4.587 -10.945 1.00 0.79 H new ATOM 0 HB3 ALA A 21 -3.342 -5.947 -10.444 1.00 0.79 H new ATOM 330 N GLU A 22 -4.852 -7.858 -8.174 1.00 0.30 N ATOM 331 CA GLU A 22 -4.798 -9.310 -7.830 1.00 0.51 C ATOM 332 C GLU A 22 -6.060 -9.720 -7.064 1.00 0.57 C ATOM 333 O GLU A 22 -6.554 -10.818 -7.221 1.00 0.81 O ATOM 334 CB GLU A 22 -3.567 -9.570 -6.962 1.00 0.59 C ATOM 335 CG GLU A 22 -3.263 -11.069 -6.961 1.00 0.99 C ATOM 336 CD GLU A 22 -2.565 -11.443 -5.652 1.00 0.90 C ATOM 337 OE1 GLU A 22 -1.852 -10.587 -5.155 1.00 0.91 O ATOM 338 OE2 GLU A 22 -2.785 -12.564 -5.222 1.00 2.03 O ATOM 0 H GLU A 22 -4.519 -7.222 -7.449 1.00 0.30 H new ATOM 0 HA GLU A 22 -4.738 -9.896 -8.747 1.00 0.51 H new ATOM 0 HB2 GLU A 22 -2.712 -9.013 -7.346 1.00 0.59 H new ATOM 0 HB3 GLU A 22 -3.744 -9.221 -5.944 1.00 0.59 H new ATOM 0 HG2 GLU A 22 -4.186 -11.639 -7.070 1.00 0.99 H new ATOM 0 HG3 GLU A 22 -2.629 -11.324 -7.810 1.00 0.99 H new ATOM 345 N HIS A 23 -6.554 -8.825 -6.253 1.00 0.37 N ATOM 346 CA HIS A 23 -7.784 -9.145 -5.469 1.00 0.44 C ATOM 347 C HIS A 23 -9.025 -8.608 -6.189 1.00 0.52 C ATOM 348 O HIS A 23 -10.139 -8.975 -5.869 1.00 0.54 O ATOM 349 CB HIS A 23 -7.677 -8.502 -4.087 1.00 0.41 C ATOM 350 CG HIS A 23 -6.295 -8.793 -3.498 1.00 0.34 C ATOM 351 ND1 HIS A 23 -5.815 -9.939 -3.325 1.00 0.36 N ATOM 352 CD2 HIS A 23 -5.322 -7.919 -3.053 1.00 0.26 C ATOM 353 CE1 HIS A 23 -4.650 -9.880 -2.820 1.00 0.32 C ATOM 354 NE2 HIS A 23 -4.253 -8.627 -2.612 1.00 0.25 N ATOM 0 H HIS A 23 -6.165 -7.895 -6.099 1.00 0.37 H new ATOM 0 HA HIS A 23 -7.876 -10.227 -5.370 1.00 0.44 H new ATOM 0 HB2 HIS A 23 -7.834 -7.426 -4.161 1.00 0.41 H new ATOM 0 HB3 HIS A 23 -8.454 -8.893 -3.430 1.00 0.41 H new ATOM 0 HD2 HIS A 23 -5.400 -6.842 -3.056 1.00 0.26 H new ATOM 0 HE1 HIS A 23 -4.051 -10.748 -2.586 1.00 0.32 H new ATOM 0 HE2 HIS A 23 -3.374 -8.288 -2.222 1.00 0.25 H new ATOM 362 N ASN A 24 -8.805 -7.749 -7.147 1.00 0.59 N ATOM 363 CA ASN A 24 -9.963 -7.178 -7.898 1.00 0.69 C ATOM 364 C ASN A 24 -10.976 -6.568 -6.924 1.00 0.57 C ATOM 365 O ASN A 24 -12.148 -6.886 -6.963 1.00 0.79 O ATOM 366 CB ASN A 24 -10.634 -8.290 -8.701 1.00 0.82 C ATOM 367 CG ASN A 24 -11.398 -7.675 -9.876 1.00 1.91 C ATOM 368 OD1 ASN A 24 -12.509 -7.204 -9.732 1.00 2.83 O ATOM 369 ND2 ASN A 24 -10.838 -7.659 -11.055 1.00 2.22 N ATOM 0 H ASN A 24 -7.885 -7.420 -7.441 1.00 0.59 H new ATOM 0 HA ASN A 24 -9.606 -6.397 -8.570 1.00 0.69 H new ATOM 0 HB2 ASN A 24 -9.885 -8.993 -9.067 1.00 0.82 H new ATOM 0 HB3 ASN A 24 -11.316 -8.854 -8.064 1.00 0.82 H new ATOM 0 HD21 ASN A 24 -11.333 -7.253 -11.849 1.00 2.22 H new ATOM 0 HD22 ASN A 24 -9.906 -8.053 -11.182 1.00 2.22 H new ATOM 376 N LEU A 25 -10.501 -5.703 -6.069 1.00 0.40 N ATOM 377 CA LEU A 25 -11.424 -5.061 -5.087 1.00 0.39 C ATOM 378 C LEU A 25 -11.999 -3.767 -5.671 1.00 0.49 C ATOM 379 O LEU A 25 -11.273 -2.935 -6.178 1.00 0.65 O ATOM 380 CB LEU A 25 -10.648 -4.744 -3.805 1.00 0.45 C ATOM 381 CG LEU A 25 -10.635 -5.982 -2.895 1.00 0.60 C ATOM 382 CD1 LEU A 25 -9.651 -5.746 -1.746 1.00 0.85 C ATOM 383 CD2 LEU A 25 -12.037 -6.225 -2.312 1.00 0.43 C ATOM 0 H LEU A 25 -9.525 -5.415 -6.007 1.00 0.40 H new ATOM 0 HA LEU A 25 -12.245 -5.742 -4.865 1.00 0.39 H new ATOM 0 HB2 LEU A 25 -9.628 -4.448 -4.049 1.00 0.45 H new ATOM 0 HB3 LEU A 25 -11.109 -3.903 -3.287 1.00 0.45 H new ATOM 0 HG LEU A 25 -10.334 -6.852 -3.478 1.00 0.60 H new ATOM 0 HD11 LEU A 25 -9.635 -6.620 -1.095 1.00 0.85 H new ATOM 0 HD12 LEU A 25 -8.653 -5.577 -2.151 1.00 0.85 H new ATOM 0 HD13 LEU A 25 -9.963 -4.873 -1.173 1.00 0.85 H new ATOM 0 HD21 LEU A 25 -12.016 -7.105 -1.669 1.00 0.43 H new ATOM 0 HD22 LEU A 25 -12.344 -5.357 -1.729 1.00 0.43 H new ATOM 0 HD23 LEU A 25 -12.746 -6.386 -3.124 1.00 0.43 H new ATOM 395 N ASP A 26 -13.294 -3.625 -5.587 1.00 0.61 N ATOM 396 CA ASP A 26 -13.932 -2.392 -6.133 1.00 0.88 C ATOM 397 C ASP A 26 -13.668 -1.203 -5.203 1.00 0.81 C ATOM 398 O ASP A 26 -14.450 -0.918 -4.318 1.00 0.89 O ATOM 399 CB ASP A 26 -15.438 -2.620 -6.253 1.00 1.15 C ATOM 400 CG ASP A 26 -15.763 -3.121 -7.662 1.00 1.09 C ATOM 401 OD1 ASP A 26 -15.370 -2.430 -8.587 1.00 0.97 O ATOM 402 OD2 ASP A 26 -16.388 -4.167 -7.734 1.00 2.09 O ATOM 0 H ASP A 26 -13.933 -4.301 -5.169 1.00 0.61 H new ATOM 0 HA ASP A 26 -13.509 -2.173 -7.113 1.00 0.88 H new ATOM 0 HB2 ASP A 26 -15.768 -3.347 -5.511 1.00 1.15 H new ATOM 0 HB3 ASP A 26 -15.975 -1.693 -6.051 1.00 1.15 H new ATOM 407 N ALA A 27 -12.570 -0.534 -5.425 1.00 0.71 N ATOM 408 CA ALA A 27 -12.240 0.639 -4.564 1.00 0.63 C ATOM 409 C ALA A 27 -13.456 1.561 -4.439 1.00 0.66 C ATOM 410 O ALA A 27 -13.513 2.406 -3.567 1.00 0.57 O ATOM 411 CB ALA A 27 -11.079 1.409 -5.191 1.00 0.64 C ATOM 0 H ALA A 27 -11.892 -0.745 -6.158 1.00 0.71 H new ATOM 0 HA ALA A 27 -11.960 0.288 -3.571 1.00 0.63 H new ATOM 0 HB1 ALA A 27 -10.833 2.268 -4.567 1.00 0.64 H new ATOM 0 HB2 ALA A 27 -10.210 0.756 -5.270 1.00 0.64 H new ATOM 0 HB3 ALA A 27 -11.365 1.753 -6.185 1.00 0.64 H new ATOM 417 N SER A 28 -14.406 1.381 -5.316 1.00 0.81 N ATOM 418 CA SER A 28 -15.625 2.238 -5.263 1.00 0.86 C ATOM 419 C SER A 28 -16.224 2.217 -3.852 1.00 0.71 C ATOM 420 O SER A 28 -16.669 3.228 -3.349 1.00 0.56 O ATOM 421 CB SER A 28 -16.653 1.710 -6.262 1.00 1.13 C ATOM 422 OG SER A 28 -15.991 1.792 -7.516 1.00 0.68 O ATOM 0 H SER A 28 -14.392 0.684 -6.061 1.00 0.81 H new ATOM 0 HA SER A 28 -15.355 3.263 -5.516 1.00 0.86 H new ATOM 0 HB2 SER A 28 -16.944 0.685 -6.031 1.00 1.13 H new ATOM 0 HB3 SER A 28 -17.563 2.309 -6.252 1.00 1.13 H new ATOM 0 HG SER A 28 -16.587 1.467 -8.223 1.00 0.68 H new ATOM 428 N ALA A 29 -16.220 1.061 -3.246 1.00 0.82 N ATOM 429 CA ALA A 29 -16.784 0.955 -1.868 1.00 0.76 C ATOM 430 C ALA A 29 -15.844 1.627 -0.862 1.00 0.59 C ATOM 431 O ALA A 29 -16.246 1.976 0.231 1.00 0.60 O ATOM 432 CB ALA A 29 -16.946 -0.521 -1.506 1.00 0.93 C ATOM 0 H ALA A 29 -15.855 0.193 -3.639 1.00 0.82 H new ATOM 0 HA ALA A 29 -17.753 1.454 -1.836 1.00 0.76 H new ATOM 0 HB1 ALA A 29 -17.358 -0.606 -0.500 1.00 0.93 H new ATOM 0 HB2 ALA A 29 -17.622 -0.998 -2.216 1.00 0.93 H new ATOM 0 HB3 ALA A 29 -15.974 -1.013 -1.543 1.00 0.93 H new ATOM 438 N ILE A 30 -14.610 1.793 -1.254 1.00 0.56 N ATOM 439 CA ILE A 30 -13.626 2.441 -0.335 1.00 0.66 C ATOM 440 C ILE A 30 -13.502 3.931 -0.667 1.00 0.75 C ATOM 441 O ILE A 30 -13.726 4.340 -1.788 1.00 0.94 O ATOM 442 CB ILE A 30 -12.258 1.764 -0.509 1.00 0.63 C ATOM 443 CG1 ILE A 30 -12.403 0.240 -0.316 1.00 0.72 C ATOM 444 CG2 ILE A 30 -11.264 2.336 0.515 1.00 0.93 C ATOM 445 CD1 ILE A 30 -13.075 -0.066 1.031 1.00 1.06 C ATOM 0 H ILE A 30 -14.241 1.511 -2.162 1.00 0.56 H new ATOM 0 HA ILE A 30 -13.967 2.334 0.695 1.00 0.66 H new ATOM 0 HB ILE A 30 -11.883 1.958 -1.514 1.00 0.63 H new ATOM 0 HG12 ILE A 30 -12.994 -0.182 -1.129 1.00 0.72 H new ATOM 0 HG13 ILE A 30 -11.422 -0.233 -0.356 1.00 0.72 H new ATOM 0 HG21 ILE A 30 -10.294 1.854 0.389 1.00 0.93 H new ATOM 0 HG22 ILE A 30 -11.158 3.410 0.359 1.00 0.93 H new ATOM 0 HG23 ILE A 30 -11.633 2.150 1.524 1.00 0.93 H new ATOM 0 HD11 ILE A 30 -13.171 -1.145 1.153 1.00 1.06 H new ATOM 0 HD12 ILE A 30 -12.468 0.339 1.841 1.00 1.06 H new ATOM 0 HD13 ILE A 30 -14.064 0.391 1.056 1.00 1.06 H new ATOM 457 N LYS A 31 -13.144 4.712 0.320 1.00 0.90 N ATOM 458 CA LYS A 31 -12.996 6.181 0.084 1.00 1.11 C ATOM 459 C LYS A 31 -11.518 6.539 -0.107 1.00 1.34 C ATOM 460 O LYS A 31 -10.676 6.137 0.672 1.00 1.32 O ATOM 461 CB LYS A 31 -13.556 6.950 1.284 1.00 1.32 C ATOM 462 CG LYS A 31 -13.095 6.279 2.584 1.00 1.65 C ATOM 463 CD LYS A 31 -13.597 7.094 3.785 1.00 2.11 C ATOM 464 CE LYS A 31 -14.749 6.344 4.456 1.00 1.80 C ATOM 465 NZ LYS A 31 -15.462 7.236 5.414 1.00 2.46 N ATOM 0 H LYS A 31 -12.949 4.400 1.271 1.00 0.90 H new ATOM 0 HA LYS A 31 -13.547 6.453 -0.816 1.00 1.11 H new ATOM 0 HB2 LYS A 31 -13.216 7.985 1.257 1.00 1.32 H new ATOM 0 HB3 LYS A 31 -14.645 6.971 1.240 1.00 1.32 H new ATOM 0 HG2 LYS A 31 -13.479 5.260 2.636 1.00 1.65 H new ATOM 0 HG3 LYS A 31 -12.007 6.212 2.605 1.00 1.65 H new ATOM 0 HD2 LYS A 31 -12.787 7.252 4.497 1.00 2.11 H new ATOM 0 HD3 LYS A 31 -13.930 8.079 3.458 1.00 2.11 H new ATOM 0 HE2 LYS A 31 -15.445 5.982 3.699 1.00 1.80 H new ATOM 0 HE3 LYS A 31 -14.365 5.469 4.981 1.00 1.80 H new ATOM 0 HZ1 LYS A 31 -16.241 6.713 5.862 1.00 2.46 H new ATOM 0 HZ2 LYS A 31 -14.798 7.561 6.146 1.00 2.46 H new ATOM 0 HZ3 LYS A 31 -15.845 8.058 4.904 1.00 2.46 H new ATOM 479 N GLY A 32 -11.241 7.291 -1.144 1.00 1.61 N ATOM 480 CA GLY A 32 -9.827 7.691 -1.415 1.00 1.92 C ATOM 481 C GLY A 32 -9.629 9.183 -1.134 1.00 2.47 C ATOM 482 O GLY A 32 -10.157 10.024 -1.835 1.00 2.81 O ATOM 0 H GLY A 32 -11.929 7.643 -1.810 1.00 1.61 H new ATOM 0 HA2 GLY A 32 -9.151 7.105 -0.792 1.00 1.92 H new ATOM 0 HA3 GLY A 32 -9.574 7.473 -2.453 1.00 1.92 H new ATOM 486 N THR A 33 -8.873 9.479 -0.112 1.00 2.59 N ATOM 487 CA THR A 33 -8.627 10.912 0.229 1.00 3.15 C ATOM 488 C THR A 33 -7.296 11.376 -0.373 1.00 3.64 C ATOM 489 O THR A 33 -7.255 12.304 -1.157 1.00 4.87 O ATOM 490 CB THR A 33 -8.579 11.064 1.752 1.00 3.31 C ATOM 491 OG1 THR A 33 -7.849 9.929 2.206 1.00 3.14 O ATOM 492 CG2 THR A 33 -9.966 10.928 2.372 1.00 3.09 C ATOM 0 H THR A 33 -8.418 8.799 0.497 1.00 2.59 H new ATOM 0 HA THR A 33 -9.432 11.523 -0.180 1.00 3.15 H new ATOM 0 HB THR A 33 -8.158 12.034 2.017 1.00 3.31 H new ATOM 0 HG1 THR A 33 -7.774 9.957 3.183 1.00 3.14 H new ATOM 0 HG21 THR A 33 -9.894 11.041 3.454 1.00 3.09 H new ATOM 0 HG22 THR A 33 -10.622 11.700 1.969 1.00 3.09 H new ATOM 0 HG23 THR A 33 -10.375 9.945 2.137 1.00 3.09 H new ATOM 500 N GLY A 34 -6.236 10.719 0.010 1.00 2.74 N ATOM 501 CA GLY A 34 -4.900 11.105 -0.528 1.00 3.15 C ATOM 502 C GLY A 34 -4.704 12.620 -0.440 1.00 3.17 C ATOM 503 O GLY A 34 -5.520 13.323 0.122 1.00 2.85 O ATOM 0 H GLY A 34 -6.235 9.938 0.666 1.00 2.74 H new ATOM 0 HA2 GLY A 34 -4.115 10.598 0.033 1.00 3.15 H new ATOM 0 HA3 GLY A 34 -4.811 10.781 -1.565 1.00 3.15 H new ATOM 507 N VAL A 35 -3.622 13.090 -0.999 1.00 3.56 N ATOM 508 CA VAL A 35 -3.353 14.558 -0.959 1.00 3.60 C ATOM 509 C VAL A 35 -4.410 15.312 -1.772 1.00 3.35 C ATOM 510 O VAL A 35 -4.759 16.431 -1.455 1.00 3.13 O ATOM 511 CB VAL A 35 -1.969 14.828 -1.548 1.00 4.08 C ATOM 512 CG1 VAL A 35 -1.634 16.312 -1.388 1.00 4.05 C ATOM 513 CG2 VAL A 35 -0.929 13.994 -0.797 1.00 4.42 C ATOM 0 H VAL A 35 -2.918 12.528 -1.478 1.00 3.56 H new ATOM 0 HA VAL A 35 -3.392 14.903 0.074 1.00 3.60 H new ATOM 0 HB VAL A 35 -1.961 14.560 -2.605 1.00 4.08 H new ATOM 0 HG11 VAL A 35 -0.647 16.509 -1.807 1.00 4.05 H new ATOM 0 HG12 VAL A 35 -2.378 16.912 -1.913 1.00 4.05 H new ATOM 0 HG13 VAL A 35 -1.638 16.574 -0.330 1.00 4.05 H new ATOM 0 HG21 VAL A 35 0.060 14.184 -1.214 1.00 4.42 H new ATOM 0 HG22 VAL A 35 -0.936 14.268 0.258 1.00 4.42 H new ATOM 0 HG23 VAL A 35 -1.169 12.936 -0.899 1.00 4.42 H new ATOM 523 N GLY A 36 -4.896 14.679 -2.805 1.00 3.79 N ATOM 524 CA GLY A 36 -5.929 15.343 -3.648 1.00 3.56 C ATOM 525 C GLY A 36 -6.598 14.323 -4.572 1.00 3.89 C ATOM 526 O GLY A 36 -6.578 14.467 -5.779 1.00 4.39 O ATOM 0 H GLY A 36 -4.626 13.740 -3.099 1.00 3.79 H new ATOM 0 HA2 GLY A 36 -6.679 15.814 -3.012 1.00 3.56 H new ATOM 0 HA3 GLY A 36 -5.470 16.135 -4.241 1.00 3.56 H new ATOM 530 N GLY A 37 -7.179 13.313 -3.984 1.00 3.65 N ATOM 531 CA GLY A 37 -7.854 12.275 -4.812 1.00 3.94 C ATOM 532 C GLY A 37 -6.909 11.099 -5.070 1.00 3.48 C ATOM 533 O GLY A 37 -6.527 10.841 -6.194 1.00 4.06 O ATOM 0 H GLY A 37 -7.215 13.163 -2.976 1.00 3.65 H new ATOM 0 HA2 GLY A 37 -8.752 11.923 -4.304 1.00 3.94 H new ATOM 0 HA3 GLY A 37 -8.173 12.708 -5.760 1.00 3.94 H new ATOM 537 N ARG A 38 -6.551 10.410 -4.020 1.00 2.64 N ATOM 538 CA ARG A 38 -5.631 9.246 -4.186 1.00 2.16 C ATOM 539 C ARG A 38 -5.999 8.135 -3.197 1.00 1.73 C ATOM 540 O ARG A 38 -6.420 8.401 -2.088 1.00 1.79 O ATOM 541 CB ARG A 38 -4.196 9.703 -3.930 1.00 1.92 C ATOM 542 CG ARG A 38 -3.322 9.296 -5.119 1.00 2.86 C ATOM 543 CD ARG A 38 -1.868 9.668 -4.822 1.00 2.67 C ATOM 544 NE ARG A 38 -1.388 8.863 -3.664 1.00 2.54 N ATOM 545 CZ ARG A 38 -0.133 8.510 -3.604 1.00 3.40 C ATOM 546 NH1 ARG A 38 0.742 9.172 -4.309 1.00 3.55 N ATOM 547 NH2 ARG A 38 0.204 7.506 -2.841 1.00 4.48 N ATOM 0 H ARG A 38 -6.851 10.599 -3.064 1.00 2.64 H new ATOM 0 HA ARG A 38 -5.722 8.858 -5.200 1.00 2.16 H new ATOM 0 HB2 ARG A 38 -4.164 10.784 -3.792 1.00 1.92 H new ATOM 0 HB3 ARG A 38 -3.816 9.254 -3.013 1.00 1.92 H new ATOM 0 HG2 ARG A 38 -3.407 8.224 -5.299 1.00 2.86 H new ATOM 0 HG3 ARG A 38 -3.661 9.799 -6.025 1.00 2.86 H new ATOM 0 HD2 ARG A 38 -1.245 9.479 -5.696 1.00 2.67 H new ATOM 0 HD3 ARG A 38 -1.790 10.732 -4.599 1.00 2.67 H new ATOM 0 HE ARG A 38 -2.035 8.590 -2.924 1.00 2.54 H new ATOM 0 HH11 ARG A 38 0.441 9.951 -4.894 1.00 3.55 H new ATOM 0 HH12 ARG A 38 1.727 8.911 -4.275 1.00 3.55 H new ATOM 0 HH21 ARG A 38 -0.509 7.012 -2.304 1.00 4.48 H new ATOM 0 HH22 ARG A 38 1.180 7.216 -2.781 1.00 4.48 H new ATOM 561 N LEU A 39 -5.831 6.911 -3.622 1.00 1.49 N ATOM 562 CA LEU A 39 -6.168 5.763 -2.724 1.00 1.04 C ATOM 563 C LEU A 39 -4.895 5.228 -2.055 1.00 0.87 C ATOM 564 O LEU A 39 -3.945 4.869 -2.721 1.00 1.03 O ATOM 565 CB LEU A 39 -6.824 4.657 -3.565 1.00 0.92 C ATOM 566 CG LEU A 39 -7.010 3.385 -2.720 1.00 0.62 C ATOM 567 CD1 LEU A 39 -7.757 3.729 -1.429 1.00 0.39 C ATOM 568 CD2 LEU A 39 -7.837 2.376 -3.521 1.00 0.69 C ATOM 0 H LEU A 39 -5.478 6.655 -4.544 1.00 1.49 H new ATOM 0 HA LEU A 39 -6.855 6.093 -1.945 1.00 1.04 H new ATOM 0 HB2 LEU A 39 -7.789 4.999 -3.938 1.00 0.92 H new ATOM 0 HB3 LEU A 39 -6.206 4.437 -4.435 1.00 0.92 H new ATOM 0 HG LEU A 39 -6.035 2.963 -2.474 1.00 0.62 H new ATOM 0 HD11 LEU A 39 -7.887 2.826 -0.832 1.00 0.39 H new ATOM 0 HD12 LEU A 39 -7.183 4.460 -0.860 1.00 0.39 H new ATOM 0 HD13 LEU A 39 -8.734 4.146 -1.674 1.00 0.39 H new ATOM 0 HD21 LEU A 39 -7.975 1.470 -2.932 1.00 0.69 H new ATOM 0 HD22 LEU A 39 -8.810 2.808 -3.756 1.00 0.69 H new ATOM 0 HD23 LEU A 39 -7.315 2.131 -4.446 1.00 0.69 H new ATOM 580 N THR A 40 -4.906 5.188 -0.750 1.00 0.65 N ATOM 581 CA THR A 40 -3.705 4.678 -0.022 1.00 0.47 C ATOM 582 C THR A 40 -3.864 3.184 0.280 1.00 0.43 C ATOM 583 O THR A 40 -4.647 2.502 -0.352 1.00 0.61 O ATOM 584 CB THR A 40 -3.551 5.450 1.292 1.00 0.50 C ATOM 585 OG1 THR A 40 -4.693 5.087 2.062 1.00 0.69 O ATOM 586 CG2 THR A 40 -3.671 6.957 1.077 1.00 0.58 C ATOM 0 H THR A 40 -5.685 5.482 -0.160 1.00 0.65 H new ATOM 0 HA THR A 40 -2.821 4.820 -0.644 1.00 0.47 H new ATOM 0 HB THR A 40 -2.585 5.225 1.743 1.00 0.50 H new ATOM 0 HG1 THR A 40 -5.429 5.704 1.866 1.00 0.69 H new ATOM 0 HG21 THR A 40 -3.556 7.471 2.031 1.00 0.58 H new ATOM 0 HG22 THR A 40 -2.893 7.290 0.390 1.00 0.58 H new ATOM 0 HG23 THR A 40 -4.650 7.188 0.656 1.00 0.58 H new ATOM 594 N ARG A 41 -3.117 2.712 1.245 1.00 0.35 N ATOM 595 CA ARG A 41 -3.201 1.263 1.607 1.00 0.40 C ATOM 596 C ARG A 41 -3.995 1.083 2.907 1.00 0.54 C ATOM 597 O ARG A 41 -4.763 0.151 3.043 1.00 0.85 O ATOM 598 CB ARG A 41 -1.787 0.718 1.797 1.00 0.42 C ATOM 599 CG ARG A 41 -1.771 -0.771 1.451 1.00 0.46 C ATOM 600 CD ARG A 41 -0.398 -1.352 1.797 1.00 0.29 C ATOM 601 NE ARG A 41 -0.477 -2.026 3.123 1.00 1.08 N ATOM 602 CZ ARG A 41 0.412 -1.747 4.037 1.00 1.45 C ATOM 603 NH1 ARG A 41 0.182 -0.762 4.863 1.00 2.73 N ATOM 604 NH2 ARG A 41 1.501 -2.464 4.098 1.00 1.28 N ATOM 0 H ARG A 41 -2.457 3.262 1.795 1.00 0.35 H new ATOM 0 HA ARG A 41 -3.709 0.722 0.809 1.00 0.40 H new ATOM 0 HB2 ARG A 41 -1.087 1.259 1.160 1.00 0.42 H new ATOM 0 HB3 ARG A 41 -1.462 0.868 2.827 1.00 0.42 H new ATOM 0 HG2 ARG A 41 -2.551 -1.294 2.005 1.00 0.46 H new ATOM 0 HG3 ARG A 41 -1.983 -0.913 0.391 1.00 0.46 H new ATOM 0 HD2 ARG A 41 -0.086 -2.062 1.031 1.00 0.29 H new ATOM 0 HD3 ARG A 41 0.351 -0.560 1.821 1.00 0.29 H new ATOM 0 HE ARG A 41 -1.219 -2.699 3.315 1.00 1.08 H new ATOM 0 HH11 ARG A 41 -0.682 -0.224 4.788 1.00 2.73 H new ATOM 0 HH12 ARG A 41 0.866 -0.530 5.583 1.00 2.73 H new ATOM 0 HH21 ARG A 41 1.646 -3.228 3.438 1.00 1.28 H new ATOM 0 HH22 ARG A 41 2.207 -2.260 4.806 1.00 1.28 H new ATOM 618 N GLU A 42 -3.791 1.979 3.834 1.00 0.32 N ATOM 619 CA GLU A 42 -4.522 1.871 5.131 1.00 0.43 C ATOM 620 C GLU A 42 -6.036 1.884 4.895 1.00 0.44 C ATOM 621 O GLU A 42 -6.811 1.734 5.819 1.00 0.51 O ATOM 622 CB GLU A 42 -4.135 3.052 6.020 1.00 0.52 C ATOM 623 CG GLU A 42 -3.187 2.565 7.117 1.00 0.59 C ATOM 624 CD GLU A 42 -3.969 1.721 8.125 1.00 2.13 C ATOM 625 OE1 GLU A 42 -5.152 1.545 7.880 1.00 3.11 O ATOM 626 OE2 GLU A 42 -3.342 1.300 9.082 1.00 2.62 O ATOM 0 H GLU A 42 -3.157 2.774 3.752 1.00 0.32 H new ATOM 0 HA GLU A 42 -4.253 0.933 5.616 1.00 0.43 H new ATOM 0 HB2 GLU A 42 -3.654 3.828 5.425 1.00 0.52 H new ATOM 0 HB3 GLU A 42 -5.026 3.496 6.463 1.00 0.52 H new ATOM 0 HG2 GLU A 42 -2.380 1.976 6.681 1.00 0.59 H new ATOM 0 HG3 GLU A 42 -2.725 3.416 7.618 1.00 0.59 H new ATOM 633 N ASP A 43 -6.426 2.065 3.661 1.00 0.42 N ATOM 634 CA ASP A 43 -7.886 2.091 3.349 1.00 0.46 C ATOM 635 C ASP A 43 -8.350 0.717 2.856 1.00 0.38 C ATOM 636 O ASP A 43 -9.446 0.286 3.156 1.00 0.52 O ATOM 637 CB ASP A 43 -8.145 3.135 2.265 1.00 0.49 C ATOM 638 CG ASP A 43 -7.965 4.535 2.857 1.00 0.58 C ATOM 639 OD1 ASP A 43 -6.855 4.802 3.287 1.00 0.65 O ATOM 640 OD2 ASP A 43 -8.947 5.259 2.845 1.00 1.41 O ATOM 0 H ASP A 43 -5.805 2.195 2.863 1.00 0.42 H new ATOM 0 HA ASP A 43 -8.441 2.344 4.252 1.00 0.46 H new ATOM 0 HB2 ASP A 43 -7.458 2.989 1.432 1.00 0.49 H new ATOM 0 HB3 ASP A 43 -9.154 3.022 1.869 1.00 0.49 H new ATOM 645 N VAL A 44 -7.506 0.058 2.111 1.00 0.18 N ATOM 646 CA VAL A 44 -7.884 -1.290 1.591 1.00 0.16 C ATOM 647 C VAL A 44 -7.334 -2.386 2.511 1.00 0.06 C ATOM 648 O VAL A 44 -7.772 -3.518 2.462 1.00 0.24 O ATOM 649 CB VAL A 44 -7.306 -1.464 0.189 1.00 0.30 C ATOM 650 CG1 VAL A 44 -8.127 -2.509 -0.569 1.00 0.61 C ATOM 651 CG2 VAL A 44 -7.381 -0.128 -0.555 1.00 0.16 C ATOM 0 H VAL A 44 -6.580 0.389 1.841 1.00 0.18 H new ATOM 0 HA VAL A 44 -8.971 -1.371 1.558 1.00 0.16 H new ATOM 0 HB VAL A 44 -6.268 -1.791 0.257 1.00 0.30 H new ATOM 0 HG11 VAL A 44 -7.718 -2.636 -1.571 1.00 0.61 H new ATOM 0 HG12 VAL A 44 -8.087 -3.459 -0.037 1.00 0.61 H new ATOM 0 HG13 VAL A 44 -9.163 -2.177 -0.640 1.00 0.61 H new ATOM 0 HG21 VAL A 44 -6.969 -0.246 -1.557 1.00 0.16 H new ATOM 0 HG22 VAL A 44 -8.421 0.192 -0.625 1.00 0.16 H new ATOM 0 HG23 VAL A 44 -6.806 0.623 -0.013 1.00 0.16 H new ATOM 661 N GLU A 45 -6.384 -2.024 3.328 1.00 0.17 N ATOM 662 CA GLU A 45 -5.791 -3.032 4.257 1.00 0.31 C ATOM 663 C GLU A 45 -6.879 -3.632 5.154 1.00 0.25 C ATOM 664 O GLU A 45 -7.228 -4.788 5.023 1.00 0.34 O ATOM 665 CB GLU A 45 -4.733 -2.351 5.125 1.00 0.44 C ATOM 666 CG GLU A 45 -3.838 -3.420 5.756 1.00 0.46 C ATOM 667 CD GLU A 45 -3.412 -2.963 7.153 1.00 1.07 C ATOM 668 OE1 GLU A 45 -2.833 -1.891 7.219 1.00 2.02 O ATOM 669 OE2 GLU A 45 -3.691 -3.711 8.075 1.00 1.63 O ATOM 0 H GLU A 45 -5.994 -1.084 3.394 1.00 0.17 H new ATOM 0 HA GLU A 45 -5.335 -3.832 3.674 1.00 0.31 H new ATOM 0 HB2 GLU A 45 -4.135 -1.668 4.522 1.00 0.44 H new ATOM 0 HB3 GLU A 45 -5.211 -1.755 5.902 1.00 0.44 H new ATOM 0 HG2 GLU A 45 -4.373 -4.368 5.818 1.00 0.46 H new ATOM 0 HG3 GLU A 45 -2.960 -3.590 5.133 1.00 0.46 H new ATOM 676 N LYS A 46 -7.391 -2.830 6.048 1.00 0.57 N ATOM 677 CA LYS A 46 -8.455 -3.338 6.964 1.00 0.70 C ATOM 678 C LYS A 46 -9.605 -3.946 6.156 1.00 0.67 C ATOM 679 O LYS A 46 -10.501 -4.555 6.707 1.00 1.03 O ATOM 680 CB LYS A 46 -8.982 -2.178 7.807 1.00 0.84 C ATOM 681 CG LYS A 46 -7.924 -1.787 8.840 1.00 1.46 C ATOM 682 CD LYS A 46 -8.493 -0.700 9.753 1.00 1.34 C ATOM 683 CE LYS A 46 -7.393 -0.210 10.697 1.00 2.49 C ATOM 684 NZ LYS A 46 -6.798 1.059 10.190 1.00 3.12 N ATOM 0 H LYS A 46 -7.123 -1.855 6.184 1.00 0.57 H new ATOM 0 HA LYS A 46 -8.035 -4.108 7.610 1.00 0.70 H new ATOM 0 HB2 LYS A 46 -9.217 -1.326 7.169 1.00 0.84 H new ATOM 0 HB3 LYS A 46 -9.907 -2.466 8.307 1.00 0.84 H new ATOM 0 HG2 LYS A 46 -7.633 -2.657 9.428 1.00 1.46 H new ATOM 0 HG3 LYS A 46 -7.026 -1.425 8.340 1.00 1.46 H new ATOM 0 HD2 LYS A 46 -8.874 0.130 9.157 1.00 1.34 H new ATOM 0 HD3 LYS A 46 -9.333 -1.093 10.326 1.00 1.34 H new ATOM 0 HE2 LYS A 46 -7.804 -0.053 11.694 1.00 2.49 H new ATOM 0 HE3 LYS A 46 -6.618 -0.971 10.788 1.00 2.49 H new ATOM 0 HZ1 LYS A 46 -6.165 1.458 10.912 1.00 3.12 H new ATOM 0 HZ2 LYS A 46 -6.257 0.867 9.323 1.00 3.12 H new ATOM 0 HZ3 LYS A 46 -7.557 1.739 9.981 1.00 3.12 H new ATOM 698 N HIS A 47 -9.557 -3.769 4.863 1.00 0.41 N ATOM 699 CA HIS A 47 -10.641 -4.332 4.007 1.00 0.38 C ATOM 700 C HIS A 47 -10.303 -5.771 3.601 1.00 0.37 C ATOM 701 O HIS A 47 -11.182 -6.577 3.372 1.00 0.33 O ATOM 702 CB HIS A 47 -10.787 -3.470 2.754 1.00 0.40 C ATOM 703 CG HIS A 47 -12.240 -3.515 2.276 1.00 0.52 C ATOM 704 ND1 HIS A 47 -13.217 -3.040 2.902 1.00 0.73 N ATOM 705 CD2 HIS A 47 -12.775 -4.056 1.122 1.00 0.62 C ATOM 706 CE1 HIS A 47 -14.304 -3.222 2.270 1.00 0.86 C ATOM 707 NE2 HIS A 47 -14.117 -3.865 1.119 1.00 0.83 N ATOM 0 H HIS A 47 -8.823 -3.265 4.366 1.00 0.41 H new ATOM 0 HA HIS A 47 -11.576 -4.335 4.568 1.00 0.38 H new ATOM 0 HB2 HIS A 47 -10.495 -2.442 2.970 1.00 0.40 H new ATOM 0 HB3 HIS A 47 -10.123 -3.833 1.970 1.00 0.40 H new ATOM 0 HD2 HIS A 47 -12.212 -4.553 0.345 1.00 0.62 H new ATOM 0 HE1 HIS A 47 -15.269 -2.893 2.626 1.00 0.86 H new ATOM 0 HE2 HIS A 47 -14.804 -4.142 0.418 1.00 0.83 H new ATOM 715 N LEU A 48 -9.033 -6.061 3.522 1.00 0.45 N ATOM 716 CA LEU A 48 -8.620 -7.442 3.133 1.00 0.47 C ATOM 717 C LEU A 48 -8.639 -8.364 4.357 1.00 0.71 C ATOM 718 O LEU A 48 -8.228 -7.978 5.434 1.00 1.65 O ATOM 719 CB LEU A 48 -7.207 -7.397 2.553 1.00 0.56 C ATOM 720 CG LEU A 48 -7.288 -7.089 1.056 1.00 0.43 C ATOM 721 CD1 LEU A 48 -6.015 -6.358 0.623 1.00 0.74 C ATOM 722 CD2 LEU A 48 -7.404 -8.401 0.277 1.00 0.35 C ATOM 0 H LEU A 48 -8.270 -5.410 3.707 1.00 0.45 H new ATOM 0 HA LEU A 48 -9.316 -7.828 2.389 1.00 0.47 H new ATOM 0 HB2 LEU A 48 -6.616 -6.635 3.062 1.00 0.56 H new ATOM 0 HB3 LEU A 48 -6.704 -8.351 2.714 1.00 0.56 H new ATOM 0 HG LEU A 48 -8.158 -6.464 0.856 1.00 0.43 H new ATOM 0 HD11 LEU A 48 -6.068 -6.136 -0.443 1.00 0.74 H new ATOM 0 HD12 LEU A 48 -5.921 -5.428 1.183 1.00 0.74 H new ATOM 0 HD13 LEU A 48 -5.148 -6.989 0.820 1.00 0.74 H new ATOM 0 HD21 LEU A 48 -7.462 -8.187 -0.790 1.00 0.35 H new ATOM 0 HD22 LEU A 48 -6.530 -9.021 0.476 1.00 0.35 H new ATOM 0 HD23 LEU A 48 -8.303 -8.932 0.590 1.00 0.35 H new