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 USER MOD Single : A 23 HIS : no HD1:sc= -1.41 X(o=-1.4,f=-1.5) USER MOD Single : A 24 ASN : amide:sc= 0.455 X(o=0.45,f=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0.00586 USER MOD Single : A 31 LYS NZ :NH3+ 152:sc= -0.0712 (180deg=-0.494) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -43:sc= 0.391 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 HIS : no HD1:sc= -0.922 X(o=-0.92,f=-0.89) USER MOD ----------------------------------------------------------------- ATOM 180 N SER A 13 4.433 -0.640 -0.214 1.00 2.44 N ATOM 181 CA SER A 13 4.955 -1.737 -1.082 1.00 2.34 C ATOM 182 C SER A 13 4.807 -1.344 -2.580 1.00 1.94 C ATOM 183 O SER A 13 3.800 -0.786 -2.961 1.00 1.70 O ATOM 184 CB SER A 13 4.142 -3.003 -0.813 1.00 2.33 C ATOM 185 OG SER A 13 4.696 -3.524 0.386 1.00 3.00 O ATOM 0 HA SER A 13 6.008 -1.909 -0.860 1.00 2.34 H new ATOM 0 HB2 SER A 13 3.082 -2.778 -0.697 1.00 2.33 H new ATOM 0 HB3 SER A 13 4.229 -3.714 -1.634 1.00 2.33 H new ATOM 0 HG SER A 13 4.225 -4.347 0.634 1.00 3.00 H new ATOM 191 N PRO A 14 5.812 -1.639 -3.411 1.00 1.91 N ATOM 192 CA PRO A 14 5.729 -1.306 -4.841 1.00 1.65 C ATOM 193 C PRO A 14 4.562 -2.055 -5.502 1.00 1.17 C ATOM 194 O PRO A 14 3.879 -1.521 -6.353 1.00 1.05 O ATOM 195 CB PRO A 14 7.060 -1.769 -5.445 1.00 1.74 C ATOM 196 CG PRO A 14 7.852 -2.495 -4.319 1.00 2.05 C ATOM 197 CD PRO A 14 7.072 -2.296 -3.009 1.00 2.20 C ATOM 0 HA PRO A 14 5.556 -0.241 -4.996 1.00 1.65 H new ATOM 0 HB2 PRO A 14 6.887 -2.439 -6.287 1.00 1.74 H new ATOM 0 HB3 PRO A 14 7.626 -0.919 -5.826 1.00 1.74 H new ATOM 0 HG2 PRO A 14 7.957 -3.556 -4.546 1.00 2.05 H new ATOM 0 HG3 PRO A 14 8.859 -2.086 -4.233 1.00 2.05 H new ATOM 0 HD2 PRO A 14 6.880 -3.249 -2.515 1.00 2.20 H new ATOM 0 HD3 PRO A 14 7.632 -1.679 -2.306 1.00 2.20 H new ATOM 205 N ALA A 15 4.365 -3.278 -5.093 1.00 1.10 N ATOM 206 CA ALA A 15 3.259 -4.086 -5.686 1.00 0.74 C ATOM 207 C ALA A 15 1.899 -3.447 -5.385 1.00 0.59 C ATOM 208 O ALA A 15 0.883 -3.885 -5.888 1.00 0.48 O ATOM 209 CB ALA A 15 3.301 -5.494 -5.096 1.00 0.94 C ATOM 0 H ALA A 15 4.918 -3.752 -4.378 1.00 1.10 H new ATOM 0 HA ALA A 15 3.390 -4.126 -6.767 1.00 0.74 H new ATOM 0 HB1 ALA A 15 2.496 -6.092 -5.524 1.00 0.94 H new ATOM 0 HB2 ALA A 15 4.260 -5.957 -5.328 1.00 0.94 H new ATOM 0 HB3 ALA A 15 3.177 -5.439 -4.014 1.00 0.94 H new ATOM 215 N ILE A 16 1.903 -2.426 -4.571 1.00 0.78 N ATOM 216 CA ILE A 16 0.612 -1.753 -4.236 1.00 0.64 C ATOM 217 C ILE A 16 -0.210 -1.534 -5.511 1.00 0.55 C ATOM 218 O ILE A 16 -1.409 -1.341 -5.456 1.00 0.40 O ATOM 219 CB ILE A 16 0.905 -0.405 -3.572 1.00 0.71 C ATOM 220 CG1 ILE A 16 -0.422 0.288 -3.222 1.00 0.33 C ATOM 221 CG2 ILE A 16 1.699 0.473 -4.541 1.00 1.12 C ATOM 222 CD1 ILE A 16 -0.137 1.558 -2.415 1.00 0.51 C ATOM 0 H ILE A 16 2.733 -2.032 -4.127 1.00 0.78 H new ATOM 0 HA ILE A 16 0.042 -2.382 -3.553 1.00 0.64 H new ATOM 0 HB ILE A 16 1.485 -0.561 -2.663 1.00 0.71 H new ATOM 0 HG12 ILE A 16 -0.966 0.538 -4.133 1.00 0.33 H new ATOM 0 HG13 ILE A 16 -1.056 -0.387 -2.647 1.00 0.33 H new ATOM 0 HG21 ILE A 16 1.910 1.434 -4.072 1.00 1.12 H new ATOM 0 HG22 ILE A 16 2.637 -0.021 -4.794 1.00 1.12 H new ATOM 0 HG23 ILE A 16 1.117 0.632 -5.448 1.00 1.12 H new ATOM 0 HD11 ILE A 16 -1.077 2.050 -2.167 1.00 0.51 H new ATOM 0 HD12 ILE A 16 0.389 1.295 -1.497 1.00 0.51 H new ATOM 0 HD13 ILE A 16 0.481 2.234 -3.006 1.00 0.51 H new ATOM 234 N ARG A 17 0.455 -1.570 -6.634 1.00 0.69 N ATOM 235 CA ARG A 17 -0.270 -1.367 -7.924 1.00 0.67 C ATOM 236 C ARG A 17 -0.905 -2.682 -8.389 1.00 0.56 C ATOM 237 O ARG A 17 -2.106 -2.769 -8.557 1.00 0.49 O ATOM 238 CB ARG A 17 0.719 -0.878 -8.982 1.00 0.83 C ATOM 239 CG ARG A 17 0.832 0.645 -8.898 1.00 0.53 C ATOM 240 CD ARG A 17 2.025 1.107 -9.739 1.00 1.46 C ATOM 241 NE ARG A 17 3.138 1.503 -8.829 1.00 2.74 N ATOM 242 CZ ARG A 17 3.010 2.566 -8.083 1.00 3.21 C ATOM 243 NH1 ARG A 17 2.085 3.440 -8.379 1.00 2.79 N ATOM 244 NH2 ARG A 17 3.809 2.722 -7.064 1.00 4.52 N ATOM 0 H ARG A 17 1.459 -1.729 -6.716 1.00 0.69 H new ATOM 0 HA ARG A 17 -1.058 -0.628 -7.779 1.00 0.67 H new ATOM 0 HB2 ARG A 17 1.695 -1.336 -8.824 1.00 0.83 H new ATOM 0 HB3 ARG A 17 0.384 -1.176 -9.976 1.00 0.83 H new ATOM 0 HG2 ARG A 17 -0.085 1.110 -9.259 1.00 0.53 H new ATOM 0 HG3 ARG A 17 0.960 0.956 -7.861 1.00 0.53 H new ATOM 0 HD2 ARG A 17 2.349 0.306 -10.404 1.00 1.46 H new ATOM 0 HD3 ARG A 17 1.737 1.948 -10.370 1.00 1.46 H new ATOM 0 HE ARG A 17 3.993 0.947 -8.790 1.00 2.74 H new ATOM 0 HH11 ARG A 17 1.476 3.286 -9.183 1.00 2.79 H new ATOM 0 HH12 ARG A 17 1.972 4.276 -7.806 1.00 2.79 H new ATOM 0 HH21 ARG A 17 4.520 2.019 -6.861 1.00 4.52 H new ATOM 0 HH22 ARG A 17 3.723 3.547 -6.470 1.00 4.52 H new ATOM 258 N ARG A 18 -0.085 -3.677 -8.587 1.00 0.62 N ATOM 259 CA ARG A 18 -0.623 -4.993 -9.042 1.00 0.57 C ATOM 260 C ARG A 18 -1.371 -5.683 -7.897 1.00 0.59 C ATOM 261 O ARG A 18 -1.669 -6.859 -7.968 1.00 0.78 O ATOM 262 CB ARG A 18 0.537 -5.877 -9.499 1.00 0.64 C ATOM 263 CG ARG A 18 0.955 -5.468 -10.914 1.00 0.81 C ATOM 264 CD ARG A 18 2.101 -6.369 -11.381 1.00 1.28 C ATOM 265 NE ARG A 18 1.544 -7.460 -12.230 1.00 1.98 N ATOM 266 CZ ARG A 18 1.215 -8.597 -11.679 1.00 2.80 C ATOM 267 NH1 ARG A 18 2.162 -9.405 -11.288 1.00 3.53 N ATOM 268 NH2 ARG A 18 -0.049 -8.888 -11.540 1.00 3.53 N ATOM 0 H ARG A 18 0.926 -3.639 -8.455 1.00 0.62 H new ATOM 0 HA ARG A 18 -1.315 -4.831 -9.868 1.00 0.57 H new ATOM 0 HB2 ARG A 18 1.379 -5.775 -8.814 1.00 0.64 H new ATOM 0 HB3 ARG A 18 0.239 -6.925 -9.484 1.00 0.64 H new ATOM 0 HG2 ARG A 18 0.108 -5.554 -11.595 1.00 0.81 H new ATOM 0 HG3 ARG A 18 1.269 -4.424 -10.926 1.00 0.81 H new ATOM 0 HD2 ARG A 18 2.831 -5.788 -11.945 1.00 1.28 H new ATOM 0 HD3 ARG A 18 2.623 -6.790 -10.522 1.00 1.28 H new ATOM 0 HE ARG A 18 1.421 -7.320 -13.233 1.00 1.98 H new ATOM 0 HH11 ARG A 18 3.140 -9.144 -11.415 1.00 3.53 H new ATOM 0 HH12 ARG A 18 1.924 -10.298 -10.855 1.00 3.53 H new ATOM 0 HH21 ARG A 18 -0.762 -8.232 -11.860 1.00 3.53 H new ATOM 0 HH22 ARG A 18 -0.325 -9.772 -11.112 1.00 3.53 H new ATOM 282 N LEU A 19 -1.657 -4.938 -6.866 1.00 0.43 N ATOM 283 CA LEU A 19 -2.385 -5.536 -5.709 1.00 0.45 C ATOM 284 C LEU A 19 -3.884 -5.626 -6.017 1.00 0.51 C ATOM 285 O LEU A 19 -4.523 -6.616 -5.723 1.00 0.61 O ATOM 286 CB LEU A 19 -2.168 -4.664 -4.474 1.00 0.40 C ATOM 287 CG LEU A 19 -2.576 -5.449 -3.227 1.00 0.42 C ATOM 288 CD1 LEU A 19 -1.344 -6.146 -2.644 1.00 0.37 C ATOM 289 CD2 LEU A 19 -3.148 -4.484 -2.187 1.00 0.42 C ATOM 0 H LEU A 19 -1.421 -3.950 -6.773 1.00 0.43 H new ATOM 0 HA LEU A 19 -2.003 -6.540 -5.525 1.00 0.45 H new ATOM 0 HB2 LEU A 19 -1.122 -4.365 -4.404 1.00 0.40 H new ATOM 0 HB3 LEU A 19 -2.756 -3.750 -4.552 1.00 0.40 H new ATOM 0 HG LEU A 19 -3.328 -6.192 -3.491 1.00 0.42 H new ATOM 0 HD11 LEU A 19 -1.630 -6.707 -1.754 1.00 0.37 H new ATOM 0 HD12 LEU A 19 -0.927 -6.828 -3.385 1.00 0.37 H new ATOM 0 HD13 LEU A 19 -0.596 -5.400 -2.377 1.00 0.37 H new ATOM 0 HD21 LEU A 19 -3.440 -5.040 -1.296 1.00 0.42 H new ATOM 0 HD22 LEU A 19 -2.392 -3.745 -1.922 1.00 0.42 H new ATOM 0 HD23 LEU A 19 -4.020 -3.978 -2.601 1.00 0.42 H new ATOM 301 N LEU A 20 -4.413 -4.586 -6.602 1.00 0.44 N ATOM 302 CA LEU A 20 -5.868 -4.596 -6.938 1.00 0.50 C ATOM 303 C LEU A 20 -6.138 -5.571 -8.089 1.00 0.57 C ATOM 304 O LEU A 20 -7.235 -6.071 -8.237 1.00 0.66 O ATOM 305 CB LEU A 20 -6.296 -3.187 -7.352 1.00 0.40 C ATOM 306 CG LEU A 20 -6.033 -2.213 -6.195 1.00 0.47 C ATOM 307 CD1 LEU A 20 -6.372 -0.792 -6.650 1.00 0.47 C ATOM 308 CD2 LEU A 20 -6.918 -2.581 -4.996 1.00 1.03 C ATOM 0 H LEU A 20 -3.909 -3.738 -6.860 1.00 0.44 H new ATOM 0 HA LEU A 20 -6.436 -4.916 -6.065 1.00 0.50 H new ATOM 0 HB2 LEU A 20 -5.745 -2.873 -8.238 1.00 0.40 H new ATOM 0 HB3 LEU A 20 -7.354 -3.179 -7.615 1.00 0.40 H new ATOM 0 HG LEU A 20 -4.984 -2.272 -5.903 1.00 0.47 H new ATOM 0 HD11 LEU A 20 -6.188 -0.095 -5.833 1.00 0.47 H new ATOM 0 HD12 LEU A 20 -5.748 -0.525 -7.503 1.00 0.47 H new ATOM 0 HD13 LEU A 20 -7.422 -0.743 -6.939 1.00 0.47 H new ATOM 0 HD21 LEU A 20 -6.728 -1.887 -4.177 1.00 1.03 H new ATOM 0 HD22 LEU A 20 -7.967 -2.521 -5.286 1.00 1.03 H new ATOM 0 HD23 LEU A 20 -6.688 -3.596 -4.672 1.00 1.03 H new ATOM 320 N ALA A 21 -5.129 -5.820 -8.879 1.00 0.56 N ATOM 321 CA ALA A 21 -5.310 -6.761 -10.024 1.00 0.65 C ATOM 322 C ALA A 21 -5.185 -8.211 -9.541 1.00 0.64 C ATOM 323 O ALA A 21 -5.508 -9.137 -10.258 1.00 0.83 O ATOM 324 CB ALA A 21 -4.238 -6.481 -11.075 1.00 0.68 C ATOM 0 H ALA A 21 -4.196 -5.418 -8.784 1.00 0.56 H new ATOM 0 HA ALA A 21 -6.301 -6.616 -10.455 1.00 0.65 H new ATOM 0 HB1 ALA A 21 -4.364 -7.165 -11.914 1.00 0.68 H new ATOM 0 HB2 ALA A 21 -4.333 -5.454 -11.427 1.00 0.68 H new ATOM 0 HB3 ALA A 21 -3.251 -6.625 -10.635 1.00 0.68 H new ATOM 330 N GLU A 22 -4.719 -8.373 -8.332 1.00 0.46 N ATOM 331 CA GLU A 22 -4.565 -9.753 -7.784 1.00 0.50 C ATOM 332 C GLU A 22 -5.778 -10.119 -6.922 1.00 0.35 C ATOM 333 O GLU A 22 -5.859 -11.211 -6.395 1.00 0.35 O ATOM 334 CB GLU A 22 -3.299 -9.813 -6.932 1.00 0.67 C ATOM 335 CG GLU A 22 -2.817 -11.263 -6.849 1.00 0.92 C ATOM 336 CD GLU A 22 -2.127 -11.491 -5.503 1.00 0.80 C ATOM 337 OE1 GLU A 22 -2.842 -11.856 -4.584 1.00 2.09 O ATOM 338 OE2 GLU A 22 -0.925 -11.290 -5.471 1.00 0.90 O ATOM 0 H GLU A 22 -4.441 -7.618 -7.705 1.00 0.46 H new ATOM 0 HA GLU A 22 -4.493 -10.461 -8.609 1.00 0.50 H new ATOM 0 HB2 GLU A 22 -2.523 -9.184 -7.368 1.00 0.67 H new ATOM 0 HB3 GLU A 22 -3.500 -9.426 -5.933 1.00 0.67 H new ATOM 0 HG2 GLU A 22 -3.660 -11.945 -6.958 1.00 0.92 H new ATOM 0 HG3 GLU A 22 -2.127 -11.476 -7.665 1.00 0.92 H new ATOM 345 N HIS A 23 -6.694 -9.191 -6.798 1.00 0.86 N ATOM 346 CA HIS A 23 -7.914 -9.459 -5.974 1.00 0.82 C ATOM 347 C HIS A 23 -9.169 -8.975 -6.714 1.00 0.85 C ATOM 348 O HIS A 23 -10.233 -9.546 -6.575 1.00 1.11 O ATOM 349 CB HIS A 23 -7.791 -8.717 -4.644 1.00 0.83 C ATOM 350 CG HIS A 23 -6.441 -9.045 -4.001 1.00 0.79 C ATOM 351 ND1 HIS A 23 -6.020 -10.201 -3.759 1.00 0.81 N ATOM 352 CD2 HIS A 23 -5.441 -8.194 -3.566 1.00 0.75 C ATOM 353 CE1 HIS A 23 -4.868 -10.170 -3.220 1.00 0.80 C ATOM 354 NE2 HIS A 23 -4.419 -8.928 -3.059 1.00 0.75 N ATOM 0 H HIS A 23 -6.652 -8.267 -7.227 1.00 0.86 H new ATOM 0 HA HIS A 23 -8.000 -10.531 -5.797 1.00 0.82 H new ATOM 0 HB2 HIS A 23 -7.878 -7.642 -4.805 1.00 0.83 H new ATOM 0 HB3 HIS A 23 -8.603 -9.006 -3.977 1.00 0.83 H new ATOM 0 HD2 HIS A 23 -5.469 -7.116 -3.621 1.00 0.75 H new ATOM 0 HE1 HIS A 23 -4.317 -11.051 -2.927 1.00 0.80 H new ATOM 0 HE2 HIS A 23 -3.536 -8.610 -2.659 1.00 0.75 H new ATOM 362 N ASN A 24 -9.016 -7.929 -7.482 1.00 0.71 N ATOM 363 CA ASN A 24 -10.187 -7.392 -8.239 1.00 0.76 C ATOM 364 C ASN A 24 -11.179 -6.724 -7.281 1.00 0.69 C ATOM 365 O ASN A 24 -12.375 -6.907 -7.397 1.00 1.13 O ATOM 366 CB ASN A 24 -10.883 -8.539 -8.970 1.00 0.87 C ATOM 367 CG ASN A 24 -11.502 -8.011 -10.268 1.00 1.89 C ATOM 368 OD1 ASN A 24 -11.212 -8.490 -11.346 1.00 2.07 O ATOM 369 ND2 ASN A 24 -12.357 -7.026 -10.207 1.00 3.15 N ATOM 0 H ASN A 24 -8.139 -7.426 -7.618 1.00 0.71 H new ATOM 0 HA ASN A 24 -9.836 -6.651 -8.957 1.00 0.76 H new ATOM 0 HB2 ASN A 24 -10.168 -9.332 -9.191 1.00 0.87 H new ATOM 0 HB3 ASN A 24 -11.656 -8.974 -8.336 1.00 0.87 H new ATOM 0 HD21 ASN A 24 -12.778 -6.662 -11.062 1.00 3.15 H new ATOM 0 HD22 ASN A 24 -12.604 -6.620 -9.304 1.00 3.15 H new ATOM 376 N LEU A 25 -10.662 -5.965 -6.354 1.00 0.19 N ATOM 377 CA LEU A 25 -11.566 -5.277 -5.386 1.00 0.20 C ATOM 378 C LEU A 25 -11.898 -3.870 -5.888 1.00 0.27 C ATOM 379 O LEU A 25 -11.040 -3.167 -6.386 1.00 0.27 O ATOM 380 CB LEU A 25 -10.869 -5.182 -4.028 1.00 0.17 C ATOM 381 CG LEU A 25 -10.872 -6.562 -3.357 1.00 0.25 C ATOM 382 CD1 LEU A 25 -9.719 -6.631 -2.354 1.00 0.33 C ATOM 383 CD2 LEU A 25 -12.198 -6.776 -2.612 1.00 0.47 C ATOM 0 H LEU A 25 -9.665 -5.792 -6.224 1.00 0.19 H new ATOM 0 HA LEU A 25 -12.490 -5.847 -5.289 1.00 0.20 H new ATOM 0 HB2 LEU A 25 -9.845 -4.830 -4.156 1.00 0.17 H new ATOM 0 HB3 LEU A 25 -11.379 -4.456 -3.395 1.00 0.17 H new ATOM 0 HG LEU A 25 -10.756 -7.335 -4.117 1.00 0.25 H new ATOM 0 HD11 LEU A 25 -9.714 -7.609 -1.872 1.00 0.33 H new ATOM 0 HD12 LEU A 25 -8.774 -6.478 -2.875 1.00 0.33 H new ATOM 0 HD13 LEU A 25 -9.847 -5.855 -1.599 1.00 0.33 H new ATOM 0 HD21 LEU A 25 -12.195 -7.757 -2.138 1.00 0.47 H new ATOM 0 HD22 LEU A 25 -12.316 -6.005 -1.850 1.00 0.47 H new ATOM 0 HD23 LEU A 25 -13.026 -6.718 -3.319 1.00 0.47 H new ATOM 395 N ASP A 26 -13.137 -3.488 -5.749 1.00 0.37 N ATOM 396 CA ASP A 26 -13.540 -2.129 -6.212 1.00 0.46 C ATOM 397 C ASP A 26 -13.262 -1.094 -5.118 1.00 0.47 C ATOM 398 O ASP A 26 -13.960 -1.036 -4.126 1.00 0.51 O ATOM 399 CB ASP A 26 -15.031 -2.134 -6.541 1.00 0.54 C ATOM 400 CG ASP A 26 -15.821 -2.525 -5.290 1.00 2.45 C ATOM 401 OD1 ASP A 26 -15.263 -3.282 -4.512 1.00 3.29 O ATOM 402 OD2 ASP A 26 -16.938 -2.045 -5.183 1.00 3.44 O ATOM 0 H ASP A 26 -13.882 -4.051 -5.339 1.00 0.37 H new ATOM 0 HA ASP A 26 -12.964 -1.867 -7.100 1.00 0.46 H new ATOM 0 HB2 ASP A 26 -15.342 -1.149 -6.889 1.00 0.54 H new ATOM 0 HB3 ASP A 26 -15.235 -2.837 -7.349 1.00 0.54 H new ATOM 407 N ALA A 27 -12.248 -0.298 -5.323 1.00 0.44 N ATOM 408 CA ALA A 27 -11.914 0.737 -4.302 1.00 0.49 C ATOM 409 C ALA A 27 -13.013 1.804 -4.251 1.00 0.38 C ATOM 410 O ALA A 27 -12.885 2.798 -3.564 1.00 0.29 O ATOM 411 CB ALA A 27 -10.585 1.393 -4.672 1.00 0.59 C ATOM 0 H ALA A 27 -11.642 -0.318 -6.143 1.00 0.44 H new ATOM 0 HA ALA A 27 -11.836 0.264 -3.323 1.00 0.49 H new ATOM 0 HB1 ALA A 27 -10.334 2.151 -3.930 1.00 0.59 H new ATOM 0 HB2 ALA A 27 -9.801 0.637 -4.697 1.00 0.59 H new ATOM 0 HB3 ALA A 27 -10.671 1.860 -5.653 1.00 0.59 H new ATOM 417 N SER A 28 -14.070 1.574 -4.982 1.00 0.69 N ATOM 418 CA SER A 28 -15.187 2.565 -4.989 1.00 0.60 C ATOM 419 C SER A 28 -16.002 2.451 -3.696 1.00 0.64 C ATOM 420 O SER A 28 -16.714 3.365 -3.328 1.00 0.60 O ATOM 421 CB SER A 28 -16.093 2.288 -6.188 1.00 0.58 C ATOM 422 OG SER A 28 -15.193 1.950 -7.232 1.00 0.73 O ATOM 0 H SER A 28 -14.209 0.752 -5.569 1.00 0.69 H new ATOM 0 HA SER A 28 -14.775 3.572 -5.059 1.00 0.60 H new ATOM 0 HB2 SER A 28 -16.788 1.474 -5.982 1.00 0.58 H new ATOM 0 HB3 SER A 28 -16.692 3.162 -6.445 1.00 0.58 H new ATOM 0 HG SER A 28 -15.698 1.753 -8.048 1.00 0.73 H new ATOM 428 N ALA A 29 -15.877 1.332 -3.036 1.00 0.73 N ATOM 429 CA ALA A 29 -16.639 1.138 -1.766 1.00 0.78 C ATOM 430 C ALA A 29 -15.745 1.442 -0.559 1.00 0.76 C ATOM 431 O ALA A 29 -16.208 1.491 0.563 1.00 0.88 O ATOM 432 CB ALA A 29 -17.120 -0.309 -1.690 1.00 0.88 C ATOM 0 H ALA A 29 -15.286 0.549 -3.316 1.00 0.73 H new ATOM 0 HA ALA A 29 -17.492 1.817 -1.752 1.00 0.78 H new ATOM 0 HB1 ALA A 29 -17.677 -0.459 -0.765 1.00 0.88 H new ATOM 0 HB2 ALA A 29 -17.766 -0.523 -2.542 1.00 0.88 H new ATOM 0 HB3 ALA A 29 -16.261 -0.979 -1.709 1.00 0.88 H new ATOM 438 N ILE A 30 -14.481 1.641 -0.816 1.00 0.69 N ATOM 439 CA ILE A 30 -13.544 1.943 0.307 1.00 0.66 C ATOM 440 C ILE A 30 -13.385 3.459 0.465 1.00 0.80 C ATOM 441 O ILE A 30 -13.527 4.202 -0.485 1.00 0.94 O ATOM 442 CB ILE A 30 -12.175 1.313 0.000 1.00 0.54 C ATOM 443 CG1 ILE A 30 -12.364 -0.176 -0.364 1.00 0.45 C ATOM 444 CG2 ILE A 30 -11.251 1.445 1.226 1.00 0.51 C ATOM 445 CD1 ILE A 30 -13.176 -0.885 0.726 1.00 0.45 C ATOM 0 H ILE A 30 -14.058 1.609 -1.744 1.00 0.69 H new ATOM 0 HA ILE A 30 -13.944 1.531 1.233 1.00 0.66 H new ATOM 0 HB ILE A 30 -11.717 1.833 -0.842 1.00 0.54 H new ATOM 0 HG12 ILE A 30 -12.875 -0.262 -1.323 1.00 0.45 H new ATOM 0 HG13 ILE A 30 -11.392 -0.657 -0.476 1.00 0.45 H new ATOM 0 HG21 ILE A 30 -10.283 0.997 1.002 1.00 0.51 H new ATOM 0 HG22 ILE A 30 -11.116 2.499 1.468 1.00 0.51 H new ATOM 0 HG23 ILE A 30 -11.700 0.932 2.077 1.00 0.51 H new ATOM 0 HD11 ILE A 30 -13.304 -1.934 0.460 1.00 0.45 H new ATOM 0 HD12 ILE A 30 -12.649 -0.813 1.677 1.00 0.45 H new ATOM 0 HD13 ILE A 30 -14.154 -0.412 0.817 1.00 0.45 H new ATOM 457 N LYS A 31 -13.095 3.884 1.665 1.00 0.90 N ATOM 458 CA LYS A 31 -12.926 5.347 1.903 1.00 1.05 C ATOM 459 C LYS A 31 -11.498 5.776 1.553 1.00 0.57 C ATOM 460 O LYS A 31 -10.732 5.010 1.002 1.00 0.84 O ATOM 461 CB LYS A 31 -13.203 5.651 3.373 1.00 1.49 C ATOM 462 CG LYS A 31 -12.066 5.082 4.225 1.00 3.38 C ATOM 463 CD LYS A 31 -12.521 5.004 5.683 1.00 4.10 C ATOM 464 CE LYS A 31 -12.941 3.568 6.002 1.00 4.96 C ATOM 465 NZ LYS A 31 -11.756 2.666 5.996 1.00 6.59 N ATOM 0 H LYS A 31 -12.969 3.289 2.484 1.00 0.90 H new ATOM 0 HA LYS A 31 -13.625 5.897 1.273 1.00 1.05 H new ATOM 0 HB2 LYS A 31 -13.285 6.727 3.525 1.00 1.49 H new ATOM 0 HB3 LYS A 31 -14.154 5.213 3.675 1.00 1.49 H new ATOM 0 HG2 LYS A 31 -11.786 4.092 3.865 1.00 3.38 H new ATOM 0 HG3 LYS A 31 -11.181 5.713 4.141 1.00 3.38 H new ATOM 0 HD2 LYS A 31 -11.714 5.315 6.346 1.00 4.10 H new ATOM 0 HD3 LYS A 31 -13.354 5.686 5.854 1.00 4.10 H new ATOM 0 HE2 LYS A 31 -13.428 3.533 6.977 1.00 4.96 H new ATOM 0 HE3 LYS A 31 -13.671 3.225 5.269 1.00 4.96 H new ATOM 0 HZ1 LYS A 31 -11.926 1.865 6.637 1.00 6.59 H new ATOM 0 HZ2 LYS A 31 -11.596 2.310 5.032 1.00 6.59 H new ATOM 0 HZ3 LYS A 31 -10.918 3.192 6.315 1.00 6.59 H new ATOM 479 N GLY A 32 -11.168 6.995 1.884 1.00 1.62 N ATOM 480 CA GLY A 32 -9.798 7.492 1.579 1.00 1.27 C ATOM 481 C GLY A 32 -9.407 8.605 2.553 1.00 1.46 C ATOM 482 O GLY A 32 -10.152 9.544 2.756 1.00 1.97 O ATOM 0 H GLY A 32 -11.783 7.663 2.349 1.00 1.62 H new ATOM 0 HA2 GLY A 32 -9.083 6.672 1.647 1.00 1.27 H new ATOM 0 HA3 GLY A 32 -9.759 7.865 0.556 1.00 1.27 H new ATOM 486 N THR A 33 -8.242 8.476 3.135 1.00 1.37 N ATOM 487 CA THR A 33 -7.780 9.521 4.100 1.00 1.72 C ATOM 488 C THR A 33 -6.283 9.786 3.913 1.00 1.74 C ATOM 489 O THR A 33 -5.459 9.218 4.603 1.00 2.75 O ATOM 490 CB THR A 33 -8.039 9.033 5.528 1.00 1.87 C ATOM 491 OG1 THR A 33 -7.908 7.616 5.459 1.00 1.31 O ATOM 492 CG2 THR A 33 -9.483 9.284 5.954 1.00 2.11 C ATOM 0 H THR A 33 -7.596 7.701 2.987 1.00 1.37 H new ATOM 0 HA THR A 33 -8.327 10.446 3.919 1.00 1.72 H new ATOM 0 HB THR A 33 -7.364 9.537 6.220 1.00 1.87 H new ATOM 0 HG1 THR A 33 -8.061 7.230 6.347 1.00 1.31 H new ATOM 0 HG21 THR A 33 -9.630 8.925 6.973 1.00 2.11 H new ATOM 0 HG22 THR A 33 -9.694 10.353 5.912 1.00 2.11 H new ATOM 0 HG23 THR A 33 -10.158 8.754 5.282 1.00 2.11 H new ATOM 500 N GLY A 34 -5.966 10.646 2.983 1.00 1.39 N ATOM 501 CA GLY A 34 -4.530 10.965 2.734 1.00 1.30 C ATOM 502 C GLY A 34 -4.361 12.454 2.425 1.00 1.39 C ATOM 503 O GLY A 34 -5.322 13.197 2.392 1.00 1.47 O ATOM 0 H GLY A 34 -6.633 11.138 2.389 1.00 1.39 H new ATOM 0 HA2 GLY A 34 -3.935 10.698 3.607 1.00 1.30 H new ATOM 0 HA3 GLY A 34 -4.158 10.369 1.901 1.00 1.30 H new ATOM 507 N VAL A 35 -3.140 12.859 2.206 1.00 1.44 N ATOM 508 CA VAL A 35 -2.890 14.298 1.898 1.00 1.63 C ATOM 509 C VAL A 35 -3.730 14.737 0.696 1.00 1.50 C ATOM 510 O VAL A 35 -3.532 14.268 -0.407 1.00 1.83 O ATOM 511 CB VAL A 35 -1.408 14.491 1.581 1.00 1.76 C ATOM 512 CG1 VAL A 35 -1.138 15.977 1.336 1.00 2.03 C ATOM 513 CG2 VAL A 35 -0.572 14.017 2.771 1.00 1.87 C ATOM 0 H VAL A 35 -2.312 12.264 2.226 1.00 1.44 H new ATOM 0 HA VAL A 35 -3.169 14.903 2.761 1.00 1.63 H new ATOM 0 HB VAL A 35 -1.142 13.916 0.694 1.00 1.76 H new ATOM 0 HG11 VAL A 35 -0.082 16.122 1.109 1.00 2.03 H new ATOM 0 HG12 VAL A 35 -1.741 16.323 0.496 1.00 2.03 H new ATOM 0 HG13 VAL A 35 -1.399 16.546 2.228 1.00 2.03 H new ATOM 0 HG21 VAL A 35 0.487 14.153 2.549 1.00 1.87 H new ATOM 0 HG22 VAL A 35 -0.835 14.598 3.655 1.00 1.87 H new ATOM 0 HG23 VAL A 35 -0.771 12.962 2.958 1.00 1.87 H new ATOM 523 N GLY A 36 -4.652 15.630 0.935 1.00 1.71 N ATOM 524 CA GLY A 36 -5.512 16.111 -0.182 1.00 1.58 C ATOM 525 C GLY A 36 -6.805 15.294 -0.251 1.00 1.56 C ATOM 526 O GLY A 36 -7.780 15.719 -0.837 1.00 1.75 O ATOM 0 H GLY A 36 -4.845 16.044 1.847 1.00 1.71 H new ATOM 0 HA2 GLY A 36 -5.748 17.166 -0.039 1.00 1.58 H new ATOM 0 HA3 GLY A 36 -4.972 16.030 -1.126 1.00 1.58 H new ATOM 530 N GLY A 37 -6.783 14.135 0.352 1.00 1.59 N ATOM 531 CA GLY A 37 -8.001 13.275 0.333 1.00 1.83 C ATOM 532 C GLY A 37 -7.896 12.227 -0.777 1.00 1.53 C ATOM 533 O GLY A 37 -8.842 11.988 -1.500 1.00 1.91 O ATOM 0 H GLY A 37 -5.982 13.750 0.852 1.00 1.59 H new ATOM 0 HA2 GLY A 37 -8.121 12.782 1.298 1.00 1.83 H new ATOM 0 HA3 GLY A 37 -8.887 13.891 0.178 1.00 1.83 H new ATOM 537 N ARG A 38 -6.744 11.625 -0.887 1.00 1.01 N ATOM 538 CA ARG A 38 -6.556 10.590 -1.943 1.00 1.06 C ATOM 539 C ARG A 38 -6.773 9.190 -1.358 1.00 1.05 C ATOM 540 O ARG A 38 -7.013 9.040 -0.177 1.00 1.19 O ATOM 541 CB ARG A 38 -5.135 10.695 -2.496 1.00 0.92 C ATOM 542 CG ARG A 38 -4.146 10.737 -1.329 1.00 1.38 C ATOM 543 CD ARG A 38 -2.727 10.556 -1.868 1.00 1.22 C ATOM 544 NE ARG A 38 -1.850 11.614 -1.289 1.00 1.98 N ATOM 545 CZ ARG A 38 -0.836 12.055 -1.981 1.00 2.02 C ATOM 546 NH1 ARG A 38 -0.219 11.236 -2.787 1.00 1.88 N ATOM 547 NH2 ARG A 38 -0.473 13.302 -1.844 1.00 2.84 N ATOM 0 H ARG A 38 -5.931 11.802 -0.297 1.00 1.01 H new ATOM 0 HA ARG A 38 -7.281 10.755 -2.740 1.00 1.06 H new ATOM 0 HB2 ARG A 38 -4.919 9.844 -3.142 1.00 0.92 H new ATOM 0 HB3 ARG A 38 -5.034 11.592 -3.107 1.00 0.92 H new ATOM 0 HG2 ARG A 38 -4.229 11.686 -0.800 1.00 1.38 H new ATOM 0 HG3 ARG A 38 -4.378 9.951 -0.611 1.00 1.38 H new ATOM 0 HD2 ARG A 38 -2.348 9.568 -1.607 1.00 1.22 H new ATOM 0 HD3 ARG A 38 -2.726 10.620 -2.956 1.00 1.22 H new ATOM 0 HE ARG A 38 -2.041 11.989 -0.360 1.00 1.98 H new ATOM 0 HH11 ARG A 38 -0.531 10.268 -2.868 1.00 1.88 H new ATOM 0 HH12 ARG A 38 0.576 11.563 -3.336 1.00 1.88 H new ATOM 0 HH21 ARG A 38 -0.980 13.913 -1.204 1.00 2.84 H new ATOM 0 HH22 ARG A 38 0.318 13.665 -2.377 1.00 2.84 H new ATOM 561 N LEU A 39 -6.680 8.197 -2.203 1.00 0.92 N ATOM 562 CA LEU A 39 -6.877 6.795 -1.721 1.00 0.90 C ATOM 563 C LEU A 39 -5.519 6.104 -1.546 1.00 0.80 C ATOM 564 O LEU A 39 -4.839 5.815 -2.511 1.00 0.98 O ATOM 565 CB LEU A 39 -7.721 6.032 -2.753 1.00 1.19 C ATOM 566 CG LEU A 39 -7.717 4.529 -2.432 1.00 0.94 C ATOM 567 CD1 LEU A 39 -8.069 4.316 -0.957 1.00 0.63 C ATOM 568 CD2 LEU A 39 -8.768 3.833 -3.298 1.00 1.59 C ATOM 0 H LEU A 39 -6.478 8.293 -3.198 1.00 0.92 H new ATOM 0 HA LEU A 39 -7.389 6.806 -0.759 1.00 0.90 H new ATOM 0 HB2 LEU A 39 -8.743 6.410 -2.749 1.00 1.19 H new ATOM 0 HB3 LEU A 39 -7.324 6.199 -3.754 1.00 1.19 H new ATOM 0 HG LEU A 39 -6.729 4.117 -2.634 1.00 0.94 H new ATOM 0 HD11 LEU A 39 -8.065 3.249 -0.732 1.00 0.63 H new ATOM 0 HD12 LEU A 39 -7.334 4.821 -0.331 1.00 0.63 H new ATOM 0 HD13 LEU A 39 -9.059 4.726 -0.756 1.00 0.63 H new ATOM 0 HD21 LEU A 39 -8.773 2.766 -3.077 1.00 1.59 H new ATOM 0 HD22 LEU A 39 -9.751 4.252 -3.084 1.00 1.59 H new ATOM 0 HD23 LEU A 39 -8.530 3.985 -4.351 1.00 1.59 H new ATOM 580 N THR A 40 -5.157 5.852 -0.315 1.00 0.72 N ATOM 581 CA THR A 40 -3.847 5.179 -0.053 1.00 0.72 C ATOM 582 C THR A 40 -4.064 3.690 0.237 1.00 0.74 C ATOM 583 O THR A 40 -5.014 3.097 -0.235 1.00 0.82 O ATOM 584 CB THR A 40 -3.178 5.842 1.155 1.00 0.73 C ATOM 585 OG1 THR A 40 -3.883 5.334 2.284 1.00 0.60 O ATOM 586 CG2 THR A 40 -3.421 7.349 1.173 1.00 0.67 C ATOM 0 H THR A 40 -5.705 6.080 0.514 1.00 0.72 H new ATOM 0 HA THR A 40 -3.211 5.276 -0.933 1.00 0.72 H new ATOM 0 HB THR A 40 -2.106 5.648 1.140 1.00 0.73 H new ATOM 0 HG1 THR A 40 -4.845 5.334 2.096 1.00 0.60 H new ATOM 0 HG21 THR A 40 -2.932 7.786 2.044 1.00 0.67 H new ATOM 0 HG22 THR A 40 -3.013 7.794 0.266 1.00 0.67 H new ATOM 0 HG23 THR A 40 -4.492 7.544 1.222 1.00 0.67 H new ATOM 594 N ARG A 41 -3.176 3.120 1.011 1.00 0.68 N ATOM 595 CA ARG A 41 -3.311 1.669 1.344 1.00 0.73 C ATOM 596 C ARG A 41 -3.916 1.500 2.741 1.00 0.73 C ATOM 597 O ARG A 41 -4.507 0.483 3.046 1.00 0.80 O ATOM 598 CB ARG A 41 -1.929 1.019 1.308 1.00 0.72 C ATOM 599 CG ARG A 41 -2.091 -0.502 1.324 1.00 0.83 C ATOM 600 CD ARG A 41 -1.811 -1.050 -0.076 1.00 2.61 C ATOM 601 NE ARG A 41 -2.048 -2.521 -0.075 1.00 3.23 N ATOM 602 CZ ARG A 41 -1.200 -3.305 0.530 1.00 3.11 C ATOM 603 NH1 ARG A 41 -1.354 -3.535 1.805 1.00 2.74 N ATOM 604 NH2 ARG A 41 -0.227 -3.833 -0.159 1.00 3.69 N ATOM 0 H ARG A 41 -2.371 3.591 1.424 1.00 0.68 H new ATOM 0 HA ARG A 41 -3.968 1.193 0.616 1.00 0.73 H new ATOM 0 HB2 ARG A 41 -1.390 1.330 0.413 1.00 0.72 H new ATOM 0 HB3 ARG A 41 -1.338 1.343 2.165 1.00 0.72 H new ATOM 0 HG2 ARG A 41 -1.405 -0.946 2.046 1.00 0.83 H new ATOM 0 HG3 ARG A 41 -3.100 -0.769 1.638 1.00 0.83 H new ATOM 0 HD2 ARG A 41 -2.458 -0.565 -0.807 1.00 2.61 H new ATOM 0 HD3 ARG A 41 -0.783 -0.834 -0.367 1.00 2.61 H new ATOM 0 HE ARG A 41 -2.866 -2.911 -0.543 1.00 3.23 H new ATOM 0 HH11 ARG A 41 -2.128 -3.104 2.311 1.00 2.74 H new ATOM 0 HH12 ARG A 41 -0.701 -4.146 2.296 1.00 2.74 H new ATOM 0 HH21 ARG A 41 -0.139 -3.630 -1.155 1.00 3.69 H new ATOM 0 HH22 ARG A 41 0.446 -4.449 0.298 1.00 3.69 H new ATOM 618 N GLU A 42 -3.757 2.503 3.562 1.00 0.69 N ATOM 619 CA GLU A 42 -4.314 2.416 4.944 1.00 0.74 C ATOM 620 C GLU A 42 -5.842 2.315 4.897 1.00 0.60 C ATOM 621 O GLU A 42 -6.486 2.152 5.915 1.00 0.51 O ATOM 622 CB GLU A 42 -3.908 3.667 5.724 1.00 0.92 C ATOM 623 CG GLU A 42 -2.384 3.802 5.702 1.00 1.56 C ATOM 624 CD GLU A 42 -1.985 5.149 6.308 1.00 2.41 C ATOM 625 OE1 GLU A 42 -2.776 6.066 6.156 1.00 3.22 O ATOM 626 OE2 GLU A 42 -0.913 5.185 6.887 1.00 2.56 O ATOM 0 H GLU A 42 -3.270 3.371 3.339 1.00 0.69 H new ATOM 0 HA GLU A 42 -3.920 1.526 5.434 1.00 0.74 H new ATOM 0 HB2 GLU A 42 -4.370 4.551 5.283 1.00 0.92 H new ATOM 0 HB3 GLU A 42 -4.264 3.601 6.752 1.00 0.92 H new ATOM 0 HG2 GLU A 42 -1.928 2.988 6.265 1.00 1.56 H new ATOM 0 HG3 GLU A 42 -2.016 3.728 4.679 1.00 1.56 H new ATOM 633 N ASP A 43 -6.389 2.413 3.714 1.00 0.62 N ATOM 634 CA ASP A 43 -7.875 2.327 3.579 1.00 0.52 C ATOM 635 C ASP A 43 -8.287 0.924 3.115 1.00 0.41 C ATOM 636 O ASP A 43 -9.235 0.354 3.622 1.00 0.37 O ATOM 637 CB ASP A 43 -8.342 3.358 2.552 1.00 0.57 C ATOM 638 CG ASP A 43 -7.610 4.680 2.794 1.00 0.68 C ATOM 639 OD1 ASP A 43 -7.946 5.313 3.781 1.00 0.55 O ATOM 640 OD2 ASP A 43 -6.757 4.984 1.975 1.00 1.71 O ATOM 0 H ASP A 43 -5.877 2.548 2.842 1.00 0.62 H new ATOM 0 HA ASP A 43 -8.335 2.527 4.547 1.00 0.52 H new ATOM 0 HB2 ASP A 43 -8.143 2.998 1.542 1.00 0.57 H new ATOM 0 HB3 ASP A 43 -9.419 3.506 2.632 1.00 0.57 H new ATOM 645 N VAL A 44 -7.567 0.399 2.163 1.00 0.41 N ATOM 646 CA VAL A 44 -7.906 -0.964 1.651 1.00 0.33 C ATOM 647 C VAL A 44 -7.222 -2.038 2.505 1.00 0.38 C ATOM 648 O VAL A 44 -7.504 -3.213 2.373 1.00 0.52 O ATOM 649 CB VAL A 44 -7.431 -1.081 0.201 1.00 0.52 C ATOM 650 CG1 VAL A 44 -7.753 -2.481 -0.326 1.00 0.28 C ATOM 651 CG2 VAL A 44 -8.163 -0.044 -0.654 1.00 0.92 C ATOM 0 H VAL A 44 -6.765 0.847 1.719 1.00 0.41 H new ATOM 0 HA VAL A 44 -8.985 -1.112 1.704 1.00 0.33 H new ATOM 0 HB VAL A 44 -6.356 -0.908 0.153 1.00 0.52 H new ATOM 0 HG11 VAL A 44 -7.416 -2.567 -1.359 1.00 0.28 H new ATOM 0 HG12 VAL A 44 -7.244 -3.226 0.285 1.00 0.28 H new ATOM 0 HG13 VAL A 44 -8.829 -2.648 -0.280 1.00 0.28 H new ATOM 0 HG21 VAL A 44 -7.828 -0.123 -1.688 1.00 0.92 H new ATOM 0 HG22 VAL A 44 -9.237 -0.225 -0.605 1.00 0.92 H new ATOM 0 HG23 VAL A 44 -7.946 0.956 -0.278 1.00 0.92 H new ATOM 661 N GLU A 45 -6.338 -1.612 3.364 1.00 0.58 N ATOM 662 CA GLU A 45 -5.623 -2.594 4.232 1.00 0.76 C ATOM 663 C GLU A 45 -6.620 -3.349 5.120 1.00 0.59 C ATOM 664 O GLU A 45 -6.607 -4.563 5.176 1.00 0.83 O ATOM 665 CB GLU A 45 -4.623 -1.847 5.112 1.00 0.94 C ATOM 666 CG GLU A 45 -3.202 -2.192 4.660 1.00 1.91 C ATOM 667 CD GLU A 45 -2.205 -1.290 5.391 1.00 2.79 C ATOM 668 OE1 GLU A 45 -1.985 -0.202 4.883 1.00 3.82 O ATOM 669 OE2 GLU A 45 -1.721 -1.739 6.417 1.00 2.61 O ATOM 0 H GLU A 45 -6.080 -0.635 3.503 1.00 0.58 H new ATOM 0 HA GLU A 45 -5.102 -3.314 3.601 1.00 0.76 H new ATOM 0 HB2 GLU A 45 -4.789 -0.772 5.041 1.00 0.94 H new ATOM 0 HB3 GLU A 45 -4.762 -2.123 6.157 1.00 0.94 H new ATOM 0 HG2 GLU A 45 -2.985 -3.239 4.871 1.00 1.91 H new ATOM 0 HG3 GLU A 45 -3.108 -2.058 3.582 1.00 1.91 H new ATOM 676 N LYS A 46 -7.462 -2.615 5.794 1.00 0.35 N ATOM 677 CA LYS A 46 -8.461 -3.278 6.685 1.00 0.53 C ATOM 678 C LYS A 46 -9.574 -3.921 5.852 1.00 0.58 C ATOM 679 O LYS A 46 -10.572 -4.365 6.384 1.00 0.75 O ATOM 680 CB LYS A 46 -9.067 -2.234 7.622 1.00 0.72 C ATOM 681 CG LYS A 46 -7.985 -1.731 8.582 1.00 1.29 C ATOM 682 CD LYS A 46 -8.640 -0.886 9.676 1.00 1.20 C ATOM 683 CE LYS A 46 -9.046 -1.794 10.840 1.00 1.91 C ATOM 684 NZ LYS A 46 -10.206 -1.213 11.573 1.00 1.88 N ATOM 0 H LYS A 46 -7.504 -1.596 5.769 1.00 0.35 H new ATOM 0 HA LYS A 46 -7.962 -4.055 7.264 1.00 0.53 H new ATOM 0 HB2 LYS A 46 -9.474 -1.403 7.046 1.00 0.72 H new ATOM 0 HB3 LYS A 46 -9.895 -2.668 8.183 1.00 0.72 H new ATOM 0 HG2 LYS A 46 -7.454 -2.574 9.025 1.00 1.29 H new ATOM 0 HG3 LYS A 46 -7.247 -1.139 8.040 1.00 1.29 H new ATOM 0 HD2 LYS A 46 -7.948 -0.119 10.022 1.00 1.20 H new ATOM 0 HD3 LYS A 46 -9.515 -0.371 9.279 1.00 1.20 H new ATOM 0 HE2 LYS A 46 -9.304 -2.784 10.464 1.00 1.91 H new ATOM 0 HE3 LYS A 46 -8.204 -1.921 11.521 1.00 1.91 H new ATOM 0 HZ1 LYS A 46 -10.469 -1.841 12.359 1.00 1.88 H new ATOM 0 HZ2 LYS A 46 -9.947 -0.278 11.948 1.00 1.88 H new ATOM 0 HZ3 LYS A 46 -11.013 -1.114 10.924 1.00 1.88 H new ATOM 698 N HIS A 47 -9.377 -3.959 4.562 1.00 0.54 N ATOM 699 CA HIS A 47 -10.414 -4.570 3.678 1.00 0.60 C ATOM 700 C HIS A 47 -10.034 -6.015 3.335 1.00 0.68 C ATOM 701 O HIS A 47 -10.879 -6.816 2.990 1.00 0.78 O ATOM 702 CB HIS A 47 -10.518 -3.753 2.391 1.00 0.63 C ATOM 703 CG HIS A 47 -11.846 -4.063 1.701 1.00 0.66 C ATOM 704 ND1 HIS A 47 -12.976 -3.962 2.236 1.00 0.74 N ATOM 705 CD2 HIS A 47 -12.092 -4.495 0.411 1.00 0.86 C ATOM 706 CE1 HIS A 47 -13.901 -4.282 1.426 1.00 0.73 C ATOM 707 NE2 HIS A 47 -13.429 -4.637 0.234 1.00 0.79 N ATOM 0 H HIS A 47 -8.552 -3.597 4.084 1.00 0.54 H new ATOM 0 HA HIS A 47 -11.372 -4.571 4.198 1.00 0.60 H new ATOM 0 HB2 HIS A 47 -10.452 -2.689 2.616 1.00 0.63 H new ATOM 0 HB3 HIS A 47 -9.686 -3.991 1.728 1.00 0.63 H new ATOM 0 HD2 HIS A 47 -11.338 -4.689 -0.338 1.00 0.86 H new ATOM 0 HE1 HIS A 47 -14.951 -4.267 1.677 1.00 0.73 H new ATOM 0 HE2 HIS A 47 -13.939 -4.938 -0.596 1.00 0.79 H new ATOM 715 N LEU A 48 -8.768 -6.315 3.441 1.00 0.70 N ATOM 716 CA LEU A 48 -8.316 -7.703 3.124 1.00 0.77 C ATOM 717 C LEU A 48 -8.291 -8.557 4.397 1.00 1.07 C ATOM 718 O LEU A 48 -7.337 -9.263 4.655 1.00 2.12 O ATOM 719 CB LEU A 48 -6.912 -7.646 2.522 1.00 0.78 C ATOM 720 CG LEU A 48 -7.006 -7.181 1.068 1.00 0.56 C ATOM 721 CD1 LEU A 48 -5.731 -6.420 0.699 1.00 0.73 C ATOM 722 CD2 LEU A 48 -7.146 -8.402 0.157 1.00 0.61 C ATOM 0 H LEU A 48 -8.034 -5.669 3.730 1.00 0.70 H new ATOM 0 HA LEU A 48 -9.009 -8.152 2.413 1.00 0.77 H new ATOM 0 HB2 LEU A 48 -6.285 -6.963 3.095 1.00 0.78 H new ATOM 0 HB3 LEU A 48 -6.442 -8.628 2.572 1.00 0.78 H new ATOM 0 HG LEU A 48 -7.871 -6.530 0.945 1.00 0.56 H new ATOM 0 HD11 LEU A 48 -5.793 -6.086 -0.337 1.00 0.73 H new ATOM 0 HD12 LEU A 48 -5.622 -5.555 1.353 1.00 0.73 H new ATOM 0 HD13 LEU A 48 -4.869 -7.076 0.818 1.00 0.73 H new ATOM 0 HD21 LEU A 48 -7.213 -8.076 -0.881 1.00 0.61 H new ATOM 0 HD22 LEU A 48 -6.277 -9.048 0.279 1.00 0.61 H new ATOM 0 HD23 LEU A 48 -8.048 -8.953 0.423 1.00 0.61 H new