USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 452 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 9 THR OG1 : rot 180:sc= 0.671 USER MOD Single : A 11 TYR OH : rot -124:sc= 1.26 USER MOD Single : A 12 GLN : amide:sc= -0.291 X(o=-0.29,f=-0.61) USER MOD Single : A 13 THR OG1 : rot 78:sc= 0.0311 USER MOD Single : A 18 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00569) USER MOD Single : A 21 HIS : no HD1:sc= -0.521 X(o=-0.52,f=-0.056) USER MOD Single : A 23 ASN : amide:sc= 0.605 K(o=0.61,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0434 USER MOD Single : A 36 HIS : no HD1:sc= -0.333 X(o=-0.33,f=-0.12) USER MOD Single : A 39 SER OG : rot -26:sc= 1.17 USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0983 USER MOD Single : A 44 GLN : amide:sc= -0.167 X(o=-0.17,f=-0.17) USER MOD Single : A 46 LYS NZ :NH3+ -105:sc= 0.701 (180deg=-2.57!) USER MOD Single : A 50 GLN : amide:sc= -0.142 K(o=-0.14,f=-0.77) USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 171 N THR A 9 -10.910 -1.724 2.908 1.00 1.05 N ATOM 172 CA THR A 9 -12.022 -0.865 2.519 1.00 0.97 C ATOM 173 C THR A 9 -11.776 -0.259 1.134 1.00 0.78 C ATOM 174 O THR A 9 -10.654 -0.251 0.622 1.00 0.64 O ATOM 175 CB THR A 9 -12.307 0.213 3.577 1.00 1.07 C ATOM 176 OG1 THR A 9 -11.431 1.315 3.434 1.00 2.30 O ATOM 177 CG2 THR A 9 -12.208 -0.343 5.001 1.00 1.69 C ATOM 0 HA THR A 9 -12.918 -1.482 2.457 1.00 0.97 H new ATOM 0 HB THR A 9 -13.331 0.549 3.412 1.00 1.07 H new ATOM 0 HG1 THR A 9 -11.635 1.986 4.118 1.00 2.30 H new ATOM 0 HG21 THR A 9 -12.417 0.452 5.717 1.00 1.69 H new ATOM 0 HG22 THR A 9 -12.933 -1.146 5.129 1.00 1.69 H new ATOM 0 HG23 THR A 9 -11.204 -0.730 5.171 1.00 1.69 H new ATOM 185 N ARG A 10 -12.854 0.208 0.499 1.00 0.81 N ATOM 186 CA ARG A 10 -12.801 0.807 -0.827 1.00 0.71 C ATOM 187 C ARG A 10 -11.865 2.018 -0.773 1.00 0.61 C ATOM 188 O ARG A 10 -10.956 2.166 -1.584 1.00 0.60 O ATOM 189 CB ARG A 10 -14.239 1.175 -1.252 1.00 0.79 C ATOM 190 CG ARG A 10 -14.543 0.888 -2.728 1.00 1.11 C ATOM 191 CD ARG A 10 -13.972 1.940 -3.687 1.00 1.60 C ATOM 192 NE ARG A 10 -14.510 3.290 -3.431 1.00 2.41 N ATOM 193 CZ ARG A 10 -15.766 3.699 -3.679 1.00 3.67 C ATOM 194 NH1 ARG A 10 -16.644 2.864 -4.247 1.00 4.25 N ATOM 195 NH2 ARG A 10 -16.143 4.940 -3.349 1.00 4.80 N ATOM 0 H ARG A 10 -13.792 0.179 0.898 1.00 0.81 H new ATOM 0 HA ARG A 10 -12.404 0.119 -1.574 1.00 0.71 H new ATOM 0 HB2 ARG A 10 -14.944 0.621 -0.632 1.00 0.79 H new ATOM 0 HB3 ARG A 10 -14.406 2.234 -1.056 1.00 0.79 H new ATOM 0 HG2 ARG A 10 -14.138 -0.089 -2.991 1.00 1.11 H new ATOM 0 HG3 ARG A 10 -15.623 0.832 -2.864 1.00 1.11 H new ATOM 0 HD2 ARG A 10 -12.886 1.961 -3.593 1.00 1.60 H new ATOM 0 HD3 ARG A 10 -14.197 1.651 -4.714 1.00 1.60 H new ATOM 0 HE ARG A 10 -13.870 3.975 -3.029 1.00 2.41 H new ATOM 0 HH11 ARG A 10 -16.360 1.915 -4.492 1.00 4.25 H new ATOM 0 HH12 ARG A 10 -17.597 3.176 -4.434 1.00 4.25 H new ATOM 0 HH21 ARG A 10 -15.477 5.575 -2.909 1.00 4.80 H new ATOM 0 HH22 ARG A 10 -17.096 5.250 -3.537 1.00 4.80 H new ATOM 209 N TYR A 11 -12.116 2.885 0.215 1.00 0.62 N ATOM 210 CA TYR A 11 -11.312 4.059 0.526 1.00 0.58 C ATOM 211 C TYR A 11 -9.853 3.659 0.744 1.00 0.51 C ATOM 212 O TYR A 11 -8.959 4.233 0.133 1.00 0.50 O ATOM 213 CB TYR A 11 -11.903 4.752 1.762 1.00 0.65 C ATOM 214 CG TYR A 11 -11.108 5.944 2.260 1.00 0.66 C ATOM 215 CD1 TYR A 11 -11.176 7.173 1.575 1.00 1.68 C ATOM 216 CD2 TYR A 11 -10.294 5.826 3.403 1.00 1.63 C ATOM 217 CE1 TYR A 11 -10.429 8.273 2.028 1.00 1.70 C ATOM 218 CE2 TYR A 11 -9.534 6.924 3.842 1.00 1.68 C ATOM 219 CZ TYR A 11 -9.584 8.139 3.141 1.00 0.80 C ATOM 220 OH TYR A 11 -8.776 9.169 3.509 1.00 0.91 O ATOM 0 H TYR A 11 -12.916 2.779 0.839 1.00 0.62 H new ATOM 0 HA TYR A 11 -11.332 4.760 -0.309 1.00 0.58 H new ATOM 0 HB2 TYR A 11 -12.916 5.080 1.529 1.00 0.65 H new ATOM 0 HB3 TYR A 11 -11.982 4.022 2.568 1.00 0.65 H new ATOM 0 HD1 TYR A 11 -11.803 7.270 0.701 1.00 1.68 H new ATOM 0 HD2 TYR A 11 -10.254 4.891 3.943 1.00 1.63 H new ATOM 0 HE1 TYR A 11 -10.505 9.223 1.520 1.00 1.70 H new ATOM 0 HE2 TYR A 11 -8.911 6.833 4.719 1.00 1.68 H new ATOM 0 HH TYR A 11 -7.846 8.862 3.535 1.00 0.91 H new ATOM 230 N GLN A 12 -9.613 2.657 1.594 1.00 0.50 N ATOM 231 CA GLN A 12 -8.277 2.155 1.870 1.00 0.47 C ATOM 232 C GLN A 12 -7.577 1.724 0.573 1.00 0.40 C ATOM 233 O GLN A 12 -6.441 2.121 0.318 1.00 0.34 O ATOM 234 CB GLN A 12 -8.424 1.042 2.912 1.00 0.58 C ATOM 235 CG GLN A 12 -7.130 0.318 3.265 1.00 0.66 C ATOM 236 CD GLN A 12 -7.332 -0.516 4.526 1.00 1.00 C ATOM 237 OE1 GLN A 12 -7.569 -1.712 4.433 1.00 1.87 O ATOM 238 NE2 GLN A 12 -7.259 0.083 5.713 1.00 2.27 N ATOM 0 H GLN A 12 -10.348 2.173 2.109 1.00 0.50 H new ATOM 0 HA GLN A 12 -7.626 2.926 2.282 1.00 0.47 H new ATOM 0 HB2 GLN A 12 -8.844 1.470 3.822 1.00 0.58 H new ATOM 0 HB3 GLN A 12 -9.143 0.311 2.542 1.00 0.58 H new ATOM 0 HG2 GLN A 12 -6.825 -0.324 2.439 1.00 0.66 H new ATOM 0 HG3 GLN A 12 -6.329 1.041 3.420 1.00 0.66 H new ATOM 0 HE21 GLN A 12 -7.060 1.082 5.769 1.00 2.27 H new ATOM 0 HE22 GLN A 12 -7.402 -0.457 6.566 1.00 2.27 H new ATOM 247 N THR A 13 -8.262 0.945 -0.268 1.00 0.46 N ATOM 248 CA THR A 13 -7.755 0.584 -1.586 1.00 0.49 C ATOM 249 C THR A 13 -7.452 1.833 -2.419 1.00 0.45 C ATOM 250 O THR A 13 -6.368 1.918 -2.987 1.00 0.44 O ATOM 251 CB THR A 13 -8.728 -0.373 -2.287 1.00 0.66 C ATOM 252 OG1 THR A 13 -8.745 -1.593 -1.573 1.00 0.85 O ATOM 253 CG2 THR A 13 -8.328 -0.649 -3.741 1.00 0.94 C ATOM 0 H THR A 13 -9.178 0.551 -0.053 1.00 0.46 H new ATOM 0 HA THR A 13 -6.810 0.054 -1.470 1.00 0.49 H new ATOM 0 HB THR A 13 -9.713 0.094 -2.302 1.00 0.66 H new ATOM 0 HG1 THR A 13 -9.298 -1.494 -0.770 1.00 0.85 H new ATOM 0 HG21 THR A 13 -9.048 -1.331 -4.193 1.00 0.94 H new ATOM 0 HG22 THR A 13 -8.316 0.287 -4.299 1.00 0.94 H new ATOM 0 HG23 THR A 13 -7.336 -1.099 -3.766 1.00 0.94 H new ATOM 261 N LEU A 14 -8.372 2.802 -2.495 1.00 0.47 N ATOM 262 CA LEU A 14 -8.135 4.048 -3.222 1.00 0.46 C ATOM 263 C LEU A 14 -6.843 4.706 -2.753 1.00 0.39 C ATOM 264 O LEU A 14 -5.984 5.049 -3.565 1.00 0.38 O ATOM 265 CB LEU A 14 -9.293 5.044 -3.033 1.00 0.54 C ATOM 266 CG LEU A 14 -10.156 5.190 -4.293 1.00 0.68 C ATOM 267 CD1 LEU A 14 -11.326 4.208 -4.235 1.00 0.83 C ATOM 268 CD2 LEU A 14 -10.668 6.629 -4.411 1.00 0.81 C ATOM 0 H LEU A 14 -9.292 2.743 -2.058 1.00 0.47 H new ATOM 0 HA LEU A 14 -8.059 3.790 -4.278 1.00 0.46 H new ATOM 0 HB2 LEU A 14 -9.919 4.714 -2.204 1.00 0.54 H new ATOM 0 HB3 LEU A 14 -8.888 6.018 -2.759 1.00 0.54 H new ATOM 0 HG LEU A 14 -9.552 4.963 -5.172 1.00 0.68 H new ATOM 0 HD11 LEU A 14 -11.936 4.315 -5.132 1.00 0.83 H new ATOM 0 HD12 LEU A 14 -10.943 3.189 -4.176 1.00 0.83 H new ATOM 0 HD13 LEU A 14 -11.934 4.418 -3.355 1.00 0.83 H new ATOM 0 HD21 LEU A 14 -11.280 6.725 -5.308 1.00 0.81 H new ATOM 0 HD22 LEU A 14 -11.268 6.875 -3.535 1.00 0.81 H new ATOM 0 HD23 LEU A 14 -9.821 7.312 -4.475 1.00 0.81 H new ATOM 280 N GLU A 15 -6.719 4.899 -1.440 1.00 0.37 N ATOM 281 CA GLU A 15 -5.537 5.496 -0.858 1.00 0.38 C ATOM 282 C GLU A 15 -4.311 4.686 -1.265 1.00 0.34 C ATOM 283 O GLU A 15 -3.294 5.277 -1.604 1.00 0.38 O ATOM 284 CB GLU A 15 -5.698 5.622 0.659 1.00 0.46 C ATOM 285 CG GLU A 15 -6.871 6.566 0.998 1.00 0.60 C ATOM 286 CD GLU A 15 -6.395 7.916 1.520 1.00 1.41 C ATOM 287 OE1 GLU A 15 -5.935 8.728 0.681 1.00 2.48 O ATOM 288 OE2 GLU A 15 -6.527 8.120 2.749 1.00 2.45 O ATOM 0 H GLU A 15 -7.436 4.644 -0.761 1.00 0.37 H new ATOM 0 HA GLU A 15 -5.398 6.509 -1.236 1.00 0.38 H new ATOM 0 HB2 GLU A 15 -5.876 4.639 1.095 1.00 0.46 H new ATOM 0 HB3 GLU A 15 -4.777 6.004 1.099 1.00 0.46 H new ATOM 0 HG2 GLU A 15 -7.481 6.718 0.108 1.00 0.60 H new ATOM 0 HG3 GLU A 15 -7.509 6.095 1.745 1.00 0.60 H new ATOM 295 N LEU A 16 -4.400 3.352 -1.282 1.00 0.33 N ATOM 296 CA LEU A 16 -3.248 2.520 -1.585 1.00 0.37 C ATOM 297 C LEU A 16 -2.885 2.669 -3.063 1.00 0.38 C ATOM 298 O LEU A 16 -1.708 2.729 -3.416 1.00 0.42 O ATOM 299 CB LEU A 16 -3.545 1.067 -1.202 1.00 0.44 C ATOM 300 CG LEU A 16 -3.176 0.690 0.241 1.00 0.51 C ATOM 301 CD1 LEU A 16 -3.664 -0.732 0.531 1.00 0.57 C ATOM 302 CD2 LEU A 16 -1.689 0.771 0.556 1.00 0.59 C ATOM 0 H LEU A 16 -5.257 2.834 -1.089 1.00 0.33 H new ATOM 0 HA LEU A 16 -2.386 2.841 -1.000 1.00 0.37 H new ATOM 0 HB2 LEU A 16 -4.608 0.877 -1.351 1.00 0.44 H new ATOM 0 HB3 LEU A 16 -3.005 0.409 -1.883 1.00 0.44 H new ATOM 0 HG LEU A 16 -3.665 1.428 0.877 1.00 0.51 H new ATOM 0 HD11 LEU A 16 -3.404 -1.004 1.554 1.00 0.57 H new ATOM 0 HD12 LEU A 16 -4.746 -0.778 0.407 1.00 0.57 H new ATOM 0 HD13 LEU A 16 -3.190 -1.428 -0.161 1.00 0.57 H new ATOM 0 HD21 LEU A 16 -1.521 0.488 1.595 1.00 0.59 H new ATOM 0 HD22 LEU A 16 -1.141 0.092 -0.098 1.00 0.59 H new ATOM 0 HD23 LEU A 16 -1.338 1.791 0.396 1.00 0.59 H new ATOM 314 N GLU A 17 -3.896 2.763 -3.928 1.00 0.38 N ATOM 315 CA GLU A 17 -3.734 3.037 -5.344 1.00 0.43 C ATOM 316 C GLU A 17 -3.029 4.372 -5.559 1.00 0.39 C ATOM 317 O GLU A 17 -1.985 4.418 -6.211 1.00 0.40 O ATOM 318 CB GLU A 17 -5.095 2.968 -6.060 1.00 0.52 C ATOM 319 CG GLU A 17 -5.167 1.685 -6.894 1.00 0.80 C ATOM 320 CD GLU A 17 -6.438 1.576 -7.730 1.00 1.62 C ATOM 321 OE1 GLU A 17 -7.479 2.083 -7.268 1.00 2.90 O ATOM 322 OE2 GLU A 17 -6.324 0.977 -8.827 1.00 2.12 O ATOM 0 H GLU A 17 -4.871 2.647 -3.650 1.00 0.38 H new ATOM 0 HA GLU A 17 -3.097 2.271 -5.785 1.00 0.43 H new ATOM 0 HB2 GLU A 17 -5.904 2.986 -5.330 1.00 0.52 H new ATOM 0 HB3 GLU A 17 -5.225 3.840 -6.701 1.00 0.52 H new ATOM 0 HG2 GLU A 17 -4.301 1.641 -7.555 1.00 0.80 H new ATOM 0 HG3 GLU A 17 -5.104 0.824 -6.229 1.00 0.80 H new ATOM 329 N LYS A 18 -3.586 5.454 -5.012 1.00 0.43 N ATOM 330 CA LYS A 18 -2.976 6.771 -5.101 1.00 0.45 C ATOM 331 C LYS A 18 -1.558 6.730 -4.529 1.00 0.43 C ATOM 332 O LYS A 18 -0.646 7.260 -5.157 1.00 0.43 O ATOM 333 CB LYS A 18 -3.884 7.832 -4.457 1.00 0.57 C ATOM 334 CG LYS A 18 -3.165 9.161 -4.144 1.00 0.75 C ATOM 335 CD LYS A 18 -2.755 9.279 -2.662 1.00 2.66 C ATOM 336 CE LYS A 18 -3.928 9.388 -1.667 1.00 3.44 C ATOM 337 NZ LYS A 18 -4.786 10.567 -1.884 1.00 3.67 N ATOM 0 H LYS A 18 -4.467 5.437 -4.499 1.00 0.43 H new ATOM 0 HA LYS A 18 -2.875 7.068 -6.145 1.00 0.45 H new ATOM 0 HB2 LYS A 18 -4.723 8.032 -5.124 1.00 0.57 H new ATOM 0 HB3 LYS A 18 -4.300 7.429 -3.534 1.00 0.57 H new ATOM 0 HG2 LYS A 18 -2.277 9.246 -4.771 1.00 0.75 H new ATOM 0 HG3 LYS A 18 -3.819 9.993 -4.404 1.00 0.75 H new ATOM 0 HD2 LYS A 18 -2.153 8.410 -2.397 1.00 2.66 H new ATOM 0 HD3 LYS A 18 -2.117 10.155 -2.546 1.00 2.66 H new ATOM 0 HE2 LYS A 18 -4.538 8.488 -1.740 1.00 3.44 H new ATOM 0 HE3 LYS A 18 -3.530 9.422 -0.653 1.00 3.44 H new ATOM 0 HZ1 LYS A 18 -5.531 10.592 -1.159 1.00 3.67 H new ATOM 0 HZ2 LYS A 18 -4.211 11.431 -1.820 1.00 3.67 H new ATOM 0 HZ3 LYS A 18 -5.222 10.510 -2.826 1.00 3.67 H new ATOM 351 N GLU A 19 -1.352 6.108 -3.366 1.00 0.48 N ATOM 352 CA GLU A 19 -0.031 5.987 -2.770 1.00 0.53 C ATOM 353 C GLU A 19 0.914 5.292 -3.739 1.00 0.48 C ATOM 354 O GLU A 19 1.988 5.810 -3.987 1.00 0.55 O ATOM 355 CB GLU A 19 -0.068 5.259 -1.421 1.00 0.74 C ATOM 356 CG GLU A 19 -0.473 6.192 -0.271 1.00 1.59 C ATOM 357 CD GLU A 19 0.611 7.222 0.029 1.00 2.11 C ATOM 358 OE1 GLU A 19 1.639 6.815 0.612 1.00 2.66 O ATOM 359 OE2 GLU A 19 0.403 8.393 -0.356 1.00 3.70 O ATOM 0 H GLU A 19 -2.096 5.678 -2.817 1.00 0.48 H new ATOM 0 HA GLU A 19 0.338 6.993 -2.572 1.00 0.53 H new ATOM 0 HB2 GLU A 19 -0.771 4.428 -1.477 1.00 0.74 H new ATOM 0 HB3 GLU A 19 0.913 4.833 -1.213 1.00 0.74 H new ATOM 0 HG2 GLU A 19 -1.400 6.704 -0.527 1.00 1.59 H new ATOM 0 HG3 GLU A 19 -0.672 5.602 0.624 1.00 1.59 H new ATOM 366 N PHE A 20 0.525 4.157 -4.317 1.00 0.44 N ATOM 367 CA PHE A 20 1.347 3.453 -5.294 1.00 0.42 C ATOM 368 C PHE A 20 1.681 4.350 -6.490 1.00 0.38 C ATOM 369 O PHE A 20 2.834 4.450 -6.905 1.00 0.44 O ATOM 370 CB PHE A 20 0.630 2.173 -5.728 1.00 0.52 C ATOM 371 CG PHE A 20 1.476 1.263 -6.593 1.00 0.55 C ATOM 372 CD1 PHE A 20 1.653 1.537 -7.963 1.00 2.00 C ATOM 373 CD2 PHE A 20 2.077 0.130 -6.023 1.00 1.97 C ATOM 374 CE1 PHE A 20 2.410 0.664 -8.761 1.00 1.92 C ATOM 375 CE2 PHE A 20 2.811 -0.756 -6.825 1.00 2.11 C ATOM 376 CZ PHE A 20 2.961 -0.498 -8.197 1.00 0.79 C ATOM 0 H PHE A 20 -0.367 3.702 -4.121 1.00 0.44 H new ATOM 0 HA PHE A 20 2.297 3.182 -4.834 1.00 0.42 H new ATOM 0 HB2 PHE A 20 0.315 1.625 -4.840 1.00 0.52 H new ATOM 0 HB3 PHE A 20 -0.274 2.441 -6.275 1.00 0.52 H new ATOM 0 HD1 PHE A 20 1.207 2.418 -8.400 1.00 2.00 H new ATOM 0 HD2 PHE A 20 1.974 -0.060 -4.965 1.00 1.97 H new ATOM 0 HE1 PHE A 20 2.568 0.886 -9.806 1.00 1.92 H new ATOM 0 HE2 PHE A 20 3.260 -1.636 -6.388 1.00 2.11 H new ATOM 0 HZ PHE A 20 3.502 -1.195 -8.820 1.00 0.79 H new ATOM 386 N HIS A 21 0.656 4.988 -7.061 1.00 0.40 N ATOM 387 CA HIS A 21 0.785 5.934 -8.163 1.00 0.48 C ATOM 388 C HIS A 21 1.719 7.093 -7.788 1.00 0.50 C ATOM 389 O HIS A 21 2.468 7.581 -8.631 1.00 0.57 O ATOM 390 CB HIS A 21 -0.622 6.410 -8.552 1.00 0.56 C ATOM 391 CG HIS A 21 -0.684 7.649 -9.412 1.00 1.57 C ATOM 392 ND1 HIS A 21 -1.078 7.708 -10.730 1.00 2.22 N ATOM 393 CD2 HIS A 21 -0.538 8.938 -8.969 1.00 3.17 C ATOM 394 CE1 HIS A 21 -1.145 9.007 -11.074 1.00 3.32 C ATOM 395 NE2 HIS A 21 -0.825 9.793 -10.035 1.00 4.03 N ATOM 0 H HIS A 21 -0.309 4.855 -6.759 1.00 0.40 H new ATOM 0 HA HIS A 21 1.243 5.453 -9.027 1.00 0.48 H new ATOM 0 HB2 HIS A 21 -1.126 5.600 -9.079 1.00 0.56 H new ATOM 0 HB3 HIS A 21 -1.187 6.596 -7.639 1.00 0.56 H new ATOM 0 HD2 HIS A 21 -0.252 9.239 -7.972 1.00 3.17 H new ATOM 0 HE1 HIS A 21 -1.419 9.368 -12.054 1.00 3.32 H new ATOM 0 HE2 HIS A 21 -0.797 10.813 -10.026 1.00 4.03 H new ATOM 403 N PHE A 22 1.686 7.517 -6.524 1.00 0.52 N ATOM 404 CA PHE A 22 2.430 8.664 -6.023 1.00 0.66 C ATOM 405 C PHE A 22 3.869 8.256 -5.743 1.00 0.69 C ATOM 406 O PHE A 22 4.812 8.994 -6.017 1.00 0.97 O ATOM 407 CB PHE A 22 1.756 9.166 -4.739 1.00 0.77 C ATOM 408 CG PHE A 22 2.642 10.011 -3.850 1.00 0.91 C ATOM 409 CD1 PHE A 22 3.249 11.160 -4.392 1.00 1.80 C ATOM 410 CD2 PHE A 22 2.775 9.728 -2.480 1.00 1.78 C ATOM 411 CE1 PHE A 22 4.068 11.969 -3.590 1.00 1.88 C ATOM 412 CE2 PHE A 22 3.571 10.556 -1.671 1.00 1.92 C ATOM 413 CZ PHE A 22 4.239 11.661 -2.230 1.00 1.28 C ATOM 0 H PHE A 22 1.126 7.058 -5.806 1.00 0.52 H new ATOM 0 HA PHE A 22 2.435 9.463 -6.765 1.00 0.66 H new ATOM 0 HB2 PHE A 22 0.875 9.748 -5.011 1.00 0.77 H new ATOM 0 HB3 PHE A 22 1.406 8.306 -4.168 1.00 0.77 H new ATOM 0 HD1 PHE A 22 3.084 11.419 -5.427 1.00 1.80 H new ATOM 0 HD2 PHE A 22 2.267 8.877 -2.051 1.00 1.78 H new ATOM 0 HE1 PHE A 22 4.566 12.827 -4.017 1.00 1.88 H new ATOM 0 HE2 PHE A 22 3.670 10.344 -0.617 1.00 1.92 H new ATOM 0 HZ PHE A 22 4.883 12.272 -1.614 1.00 1.28 H new ATOM 423 N ASN A 23 4.017 7.066 -5.187 1.00 0.63 N ATOM 424 CA ASN A 23 5.242 6.508 -4.695 1.00 0.71 C ATOM 425 C ASN A 23 5.148 5.002 -4.870 1.00 0.72 C ATOM 426 O ASN A 23 4.459 4.299 -4.136 1.00 0.71 O ATOM 427 CB ASN A 23 5.457 6.901 -3.226 1.00 0.84 C ATOM 428 CG ASN A 23 6.577 7.924 -3.107 1.00 1.64 C ATOM 429 OD1 ASN A 23 7.751 7.567 -3.116 1.00 2.68 O ATOM 430 ND2 ASN A 23 6.235 9.205 -3.022 1.00 2.43 N ATOM 0 H ASN A 23 3.228 6.432 -5.064 1.00 0.63 H new ATOM 0 HA ASN A 23 6.101 6.891 -5.246 1.00 0.71 H new ATOM 0 HB2 ASN A 23 4.535 7.313 -2.815 1.00 0.84 H new ATOM 0 HB3 ASN A 23 5.701 6.016 -2.638 1.00 0.84 H new ATOM 0 HD21 ASN A 23 6.957 9.923 -2.962 1.00 2.43 H new ATOM 0 HD22 ASN A 23 5.250 9.471 -3.017 1.00 2.43 H new ATOM 437 N ARG A 24 5.994 4.496 -5.759 1.00 0.83 N ATOM 438 CA ARG A 24 6.243 3.080 -5.890 1.00 0.85 C ATOM 439 C ARG A 24 7.219 2.539 -4.838 1.00 0.81 C ATOM 440 O ARG A 24 7.532 1.346 -4.882 1.00 0.95 O ATOM 441 CB ARG A 24 6.803 2.834 -7.280 1.00 1.01 C ATOM 442 CG ARG A 24 5.706 2.976 -8.343 1.00 1.54 C ATOM 443 CD ARG A 24 6.247 2.650 -9.743 1.00 1.60 C ATOM 444 NE ARG A 24 7.275 1.593 -9.737 1.00 2.28 N ATOM 445 CZ ARG A 24 7.131 0.362 -9.222 1.00 3.63 C ATOM 446 NH1 ARG A 24 5.917 -0.068 -8.882 1.00 4.36 N ATOM 447 NH2 ARG A 24 8.202 -0.411 -9.011 1.00 5.19 N ATOM 0 H ARG A 24 6.528 5.069 -6.412 1.00 0.83 H new ATOM 0 HA ARG A 24 5.302 2.553 -5.733 1.00 0.85 H new ATOM 0 HB2 ARG A 24 7.607 3.542 -7.484 1.00 1.01 H new ATOM 0 HB3 ARG A 24 7.237 1.836 -7.330 1.00 1.01 H new ATOM 0 HG2 ARG A 24 4.877 2.309 -8.106 1.00 1.54 H new ATOM 0 HG3 ARG A 24 5.312 3.992 -8.330 1.00 1.54 H new ATOM 0 HD2 ARG A 24 5.420 2.340 -10.382 1.00 1.60 H new ATOM 0 HD3 ARG A 24 6.668 3.554 -10.183 1.00 1.60 H new ATOM 0 HE ARG A 24 8.175 1.817 -10.162 1.00 2.28 H new ATOM 0 HH11 ARG A 24 5.106 0.537 -9.014 1.00 4.36 H new ATOM 0 HH12 ARG A 24 5.798 -1.002 -8.490 1.00 4.36 H new ATOM 0 HH21 ARG A 24 9.134 -0.066 -9.242 1.00 5.19 H new ATOM 0 HH22 ARG A 24 8.087 -1.346 -8.619 1.00 5.19 H new ATOM 461 N TYR A 25 7.658 3.356 -3.870 1.00 0.80 N ATOM 462 CA TYR A 25 8.495 2.895 -2.772 1.00 0.73 C ATOM 463 C TYR A 25 7.948 3.489 -1.480 1.00 0.63 C ATOM 464 O TYR A 25 7.460 4.614 -1.482 1.00 0.73 O ATOM 465 CB TYR A 25 9.958 3.300 -3.009 1.00 1.12 C ATOM 466 CG TYR A 25 10.772 2.261 -3.761 1.00 1.36 C ATOM 467 CD1 TYR A 25 10.512 2.029 -5.128 1.00 2.87 C ATOM 468 CD2 TYR A 25 11.828 1.577 -3.132 1.00 1.77 C ATOM 469 CE1 TYR A 25 11.229 1.048 -5.832 1.00 3.00 C ATOM 470 CE2 TYR A 25 12.569 0.621 -3.848 1.00 1.91 C ATOM 471 CZ TYR A 25 12.269 0.354 -5.194 1.00 1.78 C ATOM 472 OH TYR A 25 12.978 -0.590 -5.874 1.00 2.05 O ATOM 0 H TYR A 25 7.439 4.352 -3.833 1.00 0.80 H new ATOM 0 HA TYR A 25 8.475 1.807 -2.704 1.00 0.73 H new ATOM 0 HB2 TYR A 25 9.979 4.237 -3.566 1.00 1.12 H new ATOM 0 HB3 TYR A 25 10.432 3.491 -2.046 1.00 1.12 H new ATOM 0 HD1 TYR A 25 9.757 2.610 -5.636 1.00 2.87 H new ATOM 0 HD2 TYR A 25 12.069 1.786 -2.100 1.00 1.77 H new ATOM 0 HE1 TYR A 25 10.981 0.828 -6.860 1.00 3.00 H new ATOM 0 HE2 TYR A 25 13.373 0.089 -3.361 1.00 1.91 H new ATOM 0 HH TYR A 25 13.661 -0.973 -5.285 1.00 2.05 H new ATOM 482 N LEU A 26 8.026 2.725 -0.388 1.00 0.59 N ATOM 483 CA LEU A 26 7.667 3.161 0.948 1.00 0.58 C ATOM 484 C LEU A 26 8.731 2.634 1.904 1.00 0.60 C ATOM 485 O LEU A 26 9.342 1.597 1.642 1.00 0.79 O ATOM 486 CB LEU A 26 6.318 2.579 1.375 1.00 0.66 C ATOM 487 CG LEU A 26 5.098 2.968 0.532 1.00 0.76 C ATOM 488 CD1 LEU A 26 3.914 2.189 1.111 1.00 0.91 C ATOM 489 CD2 LEU A 26 4.772 4.463 0.586 1.00 0.94 C ATOM 0 H LEU A 26 8.351 1.759 -0.418 1.00 0.59 H new ATOM 0 HA LEU A 26 7.599 4.249 0.964 1.00 0.58 H new ATOM 0 HB2 LEU A 26 6.401 1.492 1.371 1.00 0.66 H new ATOM 0 HB3 LEU A 26 6.129 2.881 2.405 1.00 0.66 H new ATOM 0 HG LEU A 26 5.305 2.736 -0.513 1.00 0.76 H new ATOM 0 HD11 LEU A 26 3.012 2.427 0.548 1.00 0.91 H new ATOM 0 HD12 LEU A 26 4.113 1.120 1.042 1.00 0.91 H new ATOM 0 HD13 LEU A 26 3.773 2.465 2.156 1.00 0.91 H new ATOM 0 HD21 LEU A 26 3.898 4.667 -0.033 1.00 0.94 H new ATOM 0 HD22 LEU A 26 4.563 4.753 1.616 1.00 0.94 H new ATOM 0 HD23 LEU A 26 5.622 5.034 0.213 1.00 0.94 H new ATOM 501 N THR A 27 8.911 3.335 3.018 1.00 0.66 N ATOM 502 CA THR A 27 9.904 3.086 4.048 1.00 0.69 C ATOM 503 C THR A 27 9.182 2.646 5.323 1.00 0.60 C ATOM 504 O THR A 27 7.957 2.727 5.385 1.00 0.55 O ATOM 505 CB THR A 27 10.660 4.405 4.255 1.00 0.80 C ATOM 506 OG1 THR A 27 9.730 5.474 4.274 1.00 0.95 O ATOM 507 CG2 THR A 27 11.661 4.622 3.114 1.00 0.88 C ATOM 0 H THR A 27 8.328 4.143 3.236 1.00 0.66 H new ATOM 0 HA THR A 27 10.606 2.299 3.774 1.00 0.69 H new ATOM 0 HB THR A 27 11.202 4.365 5.200 1.00 0.80 H new ATOM 0 HG1 THR A 27 10.207 6.320 4.408 1.00 0.95 H new ATOM 0 HG21 THR A 27 12.193 5.561 3.270 1.00 0.88 H new ATOM 0 HG22 THR A 27 12.376 3.799 3.095 1.00 0.88 H new ATOM 0 HG23 THR A 27 11.127 4.661 2.164 1.00 0.88 H new ATOM 515 N ARG A 28 9.917 2.185 6.343 1.00 0.63 N ATOM 516 CA ARG A 28 9.338 1.774 7.621 1.00 0.60 C ATOM 517 C ARG A 28 8.403 2.858 8.168 1.00 0.50 C ATOM 518 O ARG A 28 7.215 2.607 8.354 1.00 0.46 O ATOM 519 CB ARG A 28 10.455 1.409 8.614 1.00 0.72 C ATOM 520 CG ARG A 28 9.916 1.153 10.031 1.00 0.91 C ATOM 521 CD ARG A 28 10.918 0.394 10.912 1.00 1.20 C ATOM 522 NE ARG A 28 12.255 1.014 10.931 1.00 2.25 N ATOM 523 CZ ARG A 28 12.659 2.008 11.741 1.00 3.09 C ATOM 524 NH1 ARG A 28 11.792 2.591 12.575 1.00 3.29 N ATOM 525 NH2 ARG A 28 13.933 2.415 11.707 1.00 4.55 N ATOM 0 H ARG A 28 10.932 2.088 6.302 1.00 0.63 H new ATOM 0 HA ARG A 28 8.730 0.882 7.469 1.00 0.60 H new ATOM 0 HB2 ARG A 28 10.976 0.520 8.260 1.00 0.72 H new ATOM 0 HB3 ARG A 28 11.187 2.216 8.647 1.00 0.72 H new ATOM 0 HG2 ARG A 28 9.672 2.106 10.501 1.00 0.91 H new ATOM 0 HG3 ARG A 28 8.989 0.583 9.966 1.00 0.91 H new ATOM 0 HD2 ARG A 28 10.533 0.344 11.930 1.00 1.20 H new ATOM 0 HD3 ARG A 28 11.004 -0.632 10.553 1.00 1.20 H new ATOM 0 HE ARG A 28 12.939 0.654 10.266 1.00 2.25 H new ATOM 0 HH11 ARG A 28 10.820 2.282 12.598 1.00 3.29 H new ATOM 0 HH12 ARG A 28 12.102 3.345 13.188 1.00 3.29 H new ATOM 0 HH21 ARG A 28 14.593 1.972 11.068 1.00 4.55 H new ATOM 0 HH22 ARG A 28 14.244 3.169 12.320 1.00 4.55 H new ATOM 539 N ARG A 29 8.940 4.060 8.414 1.00 0.55 N ATOM 540 CA ARG A 29 8.166 5.172 8.956 1.00 0.57 C ATOM 541 C ARG A 29 6.871 5.363 8.174 1.00 0.51 C ATOM 542 O ARG A 29 5.793 5.373 8.761 1.00 0.50 O ATOM 543 CB ARG A 29 8.989 6.470 8.945 1.00 0.79 C ATOM 544 CG ARG A 29 8.102 7.654 9.363 1.00 1.38 C ATOM 545 CD ARG A 29 8.879 8.971 9.491 1.00 2.43 C ATOM 546 NE ARG A 29 8.532 9.706 10.721 1.00 3.03 N ATOM 547 CZ ARG A 29 7.307 10.132 11.078 1.00 4.09 C ATOM 548 NH1 ARG A 29 6.263 9.948 10.262 1.00 4.79 N ATOM 549 NH2 ARG A 29 7.131 10.731 12.261 1.00 5.29 N ATOM 0 H ARG A 29 9.920 4.283 8.242 1.00 0.55 H new ATOM 0 HA ARG A 29 7.915 4.931 9.989 1.00 0.57 H new ATOM 0 HB2 ARG A 29 9.836 6.380 9.626 1.00 0.79 H new ATOM 0 HB3 ARG A 29 9.398 6.644 7.949 1.00 0.79 H new ATOM 0 HG2 ARG A 29 7.304 7.779 8.631 1.00 1.38 H new ATOM 0 HG3 ARG A 29 7.626 7.425 10.317 1.00 1.38 H new ATOM 0 HD2 ARG A 29 9.949 8.762 9.485 1.00 2.43 H new ATOM 0 HD3 ARG A 29 8.672 9.599 8.624 1.00 2.43 H new ATOM 0 HE ARG A 29 9.296 9.912 11.365 1.00 3.03 H new ATOM 0 HH11 ARG A 29 6.394 9.483 9.364 1.00 4.79 H new ATOM 0 HH12 ARG A 29 5.336 10.273 10.538 1.00 4.79 H new ATOM 0 HH21 ARG A 29 7.924 10.863 12.889 1.00 5.29 H new ATOM 0 HH22 ARG A 29 6.204 11.055 12.535 1.00 5.29 H new ATOM 563 N ARG A 30 6.986 5.552 6.859 1.00 0.52 N ATOM 564 CA ARG A 30 5.820 5.673 6.006 1.00 0.51 C ATOM 565 C ARG A 30 4.853 4.491 6.177 1.00 0.47 C ATOM 566 O ARG A 30 3.656 4.698 6.321 1.00 0.53 O ATOM 567 CB ARG A 30 6.241 5.890 4.550 1.00 0.56 C ATOM 568 CG ARG A 30 5.089 6.509 3.750 1.00 1.08 C ATOM 569 CD ARG A 30 4.760 7.955 4.118 1.00 0.76 C ATOM 570 NE ARG A 30 3.320 8.238 3.958 1.00 1.50 N ATOM 571 CZ ARG A 30 2.799 9.467 3.812 1.00 2.48 C ATOM 572 NH1 ARG A 30 3.604 10.527 3.681 1.00 3.01 N ATOM 573 NH2 ARG A 30 1.477 9.629 3.851 1.00 3.40 N ATOM 0 H ARG A 30 7.878 5.624 6.369 1.00 0.52 H new ATOM 0 HA ARG A 30 5.261 6.555 6.318 1.00 0.51 H new ATOM 0 HB2 ARG A 30 7.113 6.543 4.510 1.00 0.56 H new ATOM 0 HB3 ARG A 30 6.534 4.940 4.103 1.00 0.56 H new ATOM 0 HG2 ARG A 30 5.337 6.466 2.689 1.00 1.08 H new ATOM 0 HG3 ARG A 30 4.197 5.900 3.894 1.00 1.08 H new ATOM 0 HD2 ARG A 30 5.057 8.146 5.149 1.00 0.76 H new ATOM 0 HD3 ARG A 30 5.337 8.632 3.489 1.00 0.76 H new ATOM 0 HE ARG A 30 2.677 7.446 3.958 1.00 1.50 H new ATOM 0 HH11 ARG A 30 4.616 10.403 3.692 1.00 3.01 H new ATOM 0 HH12 ARG A 30 3.206 11.459 3.570 1.00 3.01 H new ATOM 0 HH21 ARG A 30 0.868 8.823 3.991 1.00 3.40 H new ATOM 0 HH22 ARG A 30 1.074 10.559 3.741 1.00 3.40 H new ATOM 587 N ARG A 31 5.343 3.249 6.171 1.00 0.45 N ATOM 588 CA ARG A 31 4.494 2.075 6.347 1.00 0.51 C ATOM 589 C ARG A 31 3.716 2.145 7.667 1.00 0.48 C ATOM 590 O ARG A 31 2.528 1.832 7.707 1.00 0.56 O ATOM 591 CB ARG A 31 5.314 0.785 6.217 1.00 0.58 C ATOM 592 CG ARG A 31 4.410 -0.392 5.811 1.00 0.86 C ATOM 593 CD ARG A 31 5.225 -1.628 5.411 1.00 0.75 C ATOM 594 NE ARG A 31 6.229 -1.303 4.381 1.00 1.21 N ATOM 595 CZ ARG A 31 6.017 -1.222 3.055 1.00 2.86 C ATOM 596 NH1 ARG A 31 4.818 -1.531 2.552 1.00 4.11 N ATOM 597 NH2 ARG A 31 7.008 -0.839 2.243 1.00 3.91 N ATOM 0 H ARG A 31 6.332 3.033 6.045 1.00 0.45 H new ATOM 0 HA ARG A 31 3.752 2.064 5.549 1.00 0.51 H new ATOM 0 HB2 ARG A 31 6.100 0.920 5.474 1.00 0.58 H new ATOM 0 HB3 ARG A 31 5.806 0.563 7.164 1.00 0.58 H new ATOM 0 HG2 ARG A 31 3.750 -0.645 6.640 1.00 0.86 H new ATOM 0 HG3 ARG A 31 3.775 -0.091 4.978 1.00 0.86 H new ATOM 0 HD2 ARG A 31 5.723 -2.037 6.290 1.00 0.75 H new ATOM 0 HD3 ARG A 31 4.555 -2.401 5.036 1.00 0.75 H new ATOM 0 HE ARG A 31 7.179 -1.122 4.706 1.00 1.21 H new ATOM 0 HH11 ARG A 31 4.065 -1.828 3.173 1.00 4.11 H new ATOM 0 HH12 ARG A 31 4.656 -1.470 1.547 1.00 4.11 H new ATOM 0 HH21 ARG A 31 7.924 -0.609 2.629 1.00 3.91 H new ATOM 0 HH22 ARG A 31 6.848 -0.777 1.237 1.00 3.91 H new ATOM 611 N ILE A 32 4.374 2.570 8.751 1.00 0.45 N ATOM 612 CA ILE A 32 3.674 2.808 10.006 1.00 0.46 C ATOM 613 C ILE A 32 2.664 3.946 9.827 1.00 0.42 C ATOM 614 O ILE A 32 1.515 3.793 10.228 1.00 0.43 O ATOM 615 CB ILE A 32 4.647 3.041 11.183 1.00 0.54 C ATOM 616 CG1 ILE A 32 5.209 1.710 11.724 1.00 0.62 C ATOM 617 CG2 ILE A 32 3.930 3.734 12.358 1.00 0.65 C ATOM 618 CD1 ILE A 32 6.279 1.074 10.839 1.00 1.49 C ATOM 0 H ILE A 32 5.377 2.753 8.780 1.00 0.45 H new ATOM 0 HA ILE A 32 3.118 1.909 10.273 1.00 0.46 H new ATOM 0 HB ILE A 32 5.454 3.663 10.795 1.00 0.54 H new ATOM 0 HG12 ILE A 32 5.629 1.882 12.715 1.00 0.62 H new ATOM 0 HG13 ILE A 32 4.387 1.004 11.845 1.00 0.62 H new ATOM 0 HG21 ILE A 32 4.635 3.888 13.175 1.00 0.65 H new ATOM 0 HG22 ILE A 32 3.540 4.697 12.029 1.00 0.65 H new ATOM 0 HG23 ILE A 32 3.107 3.108 12.702 1.00 0.65 H new ATOM 0 HD11 ILE A 32 6.620 0.143 11.292 1.00 1.49 H new ATOM 0 HD12 ILE A 32 5.860 0.866 9.854 1.00 1.49 H new ATOM 0 HD13 ILE A 32 7.122 1.758 10.738 1.00 1.49 H new ATOM 630 N GLU A 33 3.062 5.092 9.263 1.00 0.43 N ATOM 631 CA GLU A 33 2.174 6.248 9.203 1.00 0.46 C ATOM 632 C GLU A 33 0.910 5.902 8.422 1.00 0.44 C ATOM 633 O GLU A 33 -0.195 6.100 8.914 1.00 0.48 O ATOM 634 CB GLU A 33 2.894 7.530 8.739 1.00 0.53 C ATOM 635 CG GLU A 33 2.897 7.844 7.234 1.00 0.66 C ATOM 636 CD GLU A 33 1.556 8.322 6.693 1.00 1.77 C ATOM 637 OE1 GLU A 33 0.996 9.253 7.301 1.00 2.51 O ATOM 638 OE2 GLU A 33 1.160 7.800 5.624 1.00 3.46 O ATOM 0 H GLU A 33 3.982 5.239 8.848 1.00 0.43 H new ATOM 0 HA GLU A 33 1.850 6.494 10.214 1.00 0.46 H new ATOM 0 HB2 GLU A 33 2.441 8.375 9.257 1.00 0.53 H new ATOM 0 HB3 GLU A 33 3.930 7.471 9.071 1.00 0.53 H new ATOM 0 HG2 GLU A 33 3.649 8.607 7.035 1.00 0.66 H new ATOM 0 HG3 GLU A 33 3.198 6.950 6.688 1.00 0.66 H new ATOM 645 N ILE A 34 1.074 5.310 7.242 1.00 0.43 N ATOM 646 CA ILE A 34 -0.030 4.914 6.397 1.00 0.45 C ATOM 647 C ILE A 34 -0.854 3.865 7.156 1.00 0.41 C ATOM 648 O ILE A 34 -2.077 3.947 7.188 1.00 0.47 O ATOM 649 CB ILE A 34 0.541 4.511 5.020 1.00 0.58 C ATOM 650 CG1 ILE A 34 -0.396 4.717 3.826 1.00 0.79 C ATOM 651 CG2 ILE A 34 1.118 3.100 5.023 1.00 1.43 C ATOM 652 CD1 ILE A 34 -1.424 3.618 3.647 1.00 2.07 C ATOM 0 H ILE A 34 1.990 5.093 6.849 1.00 0.43 H new ATOM 0 HA ILE A 34 -0.739 5.711 6.174 1.00 0.45 H new ATOM 0 HB ILE A 34 1.351 5.224 4.867 1.00 0.58 H new ATOM 0 HG12 ILE A 34 -0.914 5.668 3.945 1.00 0.79 H new ATOM 0 HG13 ILE A 34 0.202 4.791 2.918 1.00 0.79 H new ATOM 0 HG21 ILE A 34 1.507 2.864 4.032 1.00 1.43 H new ATOM 0 HG22 ILE A 34 1.925 3.038 5.754 1.00 1.43 H new ATOM 0 HG23 ILE A 34 0.336 2.388 5.285 1.00 1.43 H new ATOM 0 HD11 ILE A 34 -2.047 3.840 2.781 1.00 2.07 H new ATOM 0 HD12 ILE A 34 -0.916 2.666 3.494 1.00 2.07 H new ATOM 0 HD13 ILE A 34 -2.050 3.556 4.537 1.00 2.07 H new ATOM 664 N ALA A 35 -0.211 2.928 7.867 1.00 0.37 N ATOM 665 CA ALA A 35 -0.939 1.993 8.718 1.00 0.42 C ATOM 666 C ALA A 35 -1.690 2.705 9.850 1.00 0.49 C ATOM 667 O ALA A 35 -2.743 2.220 10.253 1.00 0.65 O ATOM 668 CB ALA A 35 -0.012 0.899 9.258 1.00 0.47 C ATOM 0 H ALA A 35 0.801 2.803 7.867 1.00 0.37 H new ATOM 0 HA ALA A 35 -1.694 1.513 8.095 1.00 0.42 H new ATOM 0 HB1 ALA A 35 -0.583 0.217 9.889 1.00 0.47 H new ATOM 0 HB2 ALA A 35 0.422 0.346 8.425 1.00 0.47 H new ATOM 0 HB3 ALA A 35 0.785 1.355 9.845 1.00 0.47 H new ATOM 674 N HIS A 36 -1.195 3.839 10.355 1.00 0.57 N ATOM 675 CA HIS A 36 -1.823 4.583 11.442 1.00 0.73 C ATOM 676 C HIS A 36 -3.005 5.394 10.919 1.00 0.58 C ATOM 677 O HIS A 36 -4.057 5.446 11.551 1.00 0.70 O ATOM 678 CB HIS A 36 -0.792 5.490 12.151 1.00 1.07 C ATOM 679 CG HIS A 36 -0.277 4.993 13.483 1.00 1.46 C ATOM 680 ND1 HIS A 36 0.896 5.386 14.090 1.00 2.66 N ATOM 681 CD2 HIS A 36 -0.972 4.247 14.396 1.00 2.90 C ATOM 682 CE1 HIS A 36 0.912 4.858 15.328 1.00 3.47 C ATOM 683 NE2 HIS A 36 -0.205 4.154 15.561 1.00 3.97 N ATOM 0 H HIS A 36 -0.335 4.269 10.013 1.00 0.57 H new ATOM 0 HA HIS A 36 -2.200 3.872 12.177 1.00 0.73 H new ATOM 0 HB2 HIS A 36 0.059 5.629 11.484 1.00 1.07 H new ATOM 0 HB3 HIS A 36 -1.243 6.471 12.301 1.00 1.07 H new ATOM 0 HD2 HIS A 36 -1.946 3.806 14.243 1.00 2.90 H new ATOM 0 HE1 HIS A 36 1.716 4.984 16.038 1.00 3.47 H new ATOM 0 HE2 HIS A 36 -0.446 3.652 16.416 1.00 3.97 H new ATOM 691 N ALA A 37 -2.830 6.036 9.766 1.00 0.47 N ATOM 692 CA ALA A 37 -3.846 6.858 9.139 1.00 0.44 C ATOM 693 C ALA A 37 -4.951 5.997 8.539 1.00 0.38 C ATOM 694 O ALA A 37 -6.118 6.382 8.554 1.00 0.52 O ATOM 695 CB ALA A 37 -3.174 7.750 8.093 1.00 0.57 C ATOM 0 H ALA A 37 -1.959 5.994 9.236 1.00 0.47 H new ATOM 0 HA ALA A 37 -4.326 7.493 9.884 1.00 0.44 H new ATOM 0 HB1 ALA A 37 -3.926 8.376 7.611 1.00 0.57 H new ATOM 0 HB2 ALA A 37 -2.431 8.383 8.578 1.00 0.57 H new ATOM 0 HB3 ALA A 37 -2.686 7.127 7.343 1.00 0.57 H new ATOM 701 N LEU A 38 -4.572 4.838 7.998 1.00 0.32 N ATOM 702 CA LEU A 38 -5.437 4.012 7.173 1.00 0.37 C ATOM 703 C LEU A 38 -5.913 2.751 7.887 1.00 0.57 C ATOM 704 O LEU A 38 -6.888 2.144 7.452 1.00 1.12 O ATOM 705 CB LEU A 38 -4.672 3.690 5.891 1.00 0.37 C ATOM 706 CG LEU A 38 -5.558 3.566 4.658 1.00 0.45 C ATOM 707 CD1 LEU A 38 -6.324 4.871 4.411 1.00 0.57 C ATOM 708 CD2 LEU A 38 -4.610 3.300 3.486 1.00 0.48 C ATOM 0 H LEU A 38 -3.639 4.446 8.126 1.00 0.32 H new ATOM 0 HA LEU A 38 -6.352 4.559 6.944 1.00 0.37 H new ATOM 0 HB2 LEU A 38 -3.930 4.470 5.717 1.00 0.37 H new ATOM 0 HB3 LEU A 38 -4.127 2.757 6.030 1.00 0.37 H new ATOM 0 HG LEU A 38 -6.293 2.771 4.781 1.00 0.45 H new ATOM 0 HD11 LEU A 38 -6.951 4.763 3.526 1.00 0.57 H new ATOM 0 HD12 LEU A 38 -6.950 5.094 5.275 1.00 0.57 H new ATOM 0 HD13 LEU A 38 -5.616 5.685 4.256 1.00 0.57 H new ATOM 0 HD21 LEU A 38 -5.187 3.201 2.567 1.00 0.48 H new ATOM 0 HD22 LEU A 38 -3.911 4.131 3.388 1.00 0.48 H new ATOM 0 HD23 LEU A 38 -4.056 2.379 3.668 1.00 0.48 H new ATOM 720 N SER A 39 -5.240 2.358 8.973 1.00 0.71 N ATOM 721 CA SER A 39 -5.597 1.270 9.886 1.00 0.87 C ATOM 722 C SER A 39 -5.416 -0.100 9.223 1.00 0.75 C ATOM 723 O SER A 39 -6.363 -0.707 8.724 1.00 0.90 O ATOM 724 CB SER A 39 -6.944 1.517 10.590 1.00 1.28 C ATOM 725 OG SER A 39 -8.077 1.358 9.763 1.00 1.91 O ATOM 0 H SER A 39 -4.376 2.822 9.255 1.00 0.71 H new ATOM 0 HA SER A 39 -4.888 1.257 10.714 1.00 0.87 H new ATOM 0 HB2 SER A 39 -7.028 0.833 11.435 1.00 1.28 H new ATOM 0 HB3 SER A 39 -6.946 2.528 10.997 1.00 1.28 H new ATOM 0 HG SER A 39 -7.828 1.527 8.830 1.00 1.91 H new ATOM 731 N LEU A 40 -4.161 -0.558 9.176 1.00 0.64 N ATOM 732 CA LEU A 40 -3.752 -1.808 8.547 1.00 0.50 C ATOM 733 C LEU A 40 -2.543 -2.369 9.306 1.00 0.47 C ATOM 734 O LEU A 40 -2.166 -1.840 10.350 1.00 0.66 O ATOM 735 CB LEU A 40 -3.449 -1.562 7.051 1.00 0.52 C ATOM 736 CG LEU A 40 -4.555 -2.073 6.112 1.00 0.71 C ATOM 737 CD1 LEU A 40 -4.268 -1.626 4.673 1.00 0.76 C ATOM 738 CD2 LEU A 40 -4.660 -3.602 6.137 1.00 0.96 C ATOM 0 H LEU A 40 -3.380 -0.049 9.590 1.00 0.64 H new ATOM 0 HA LEU A 40 -4.552 -2.547 8.594 1.00 0.50 H new ATOM 0 HB2 LEU A 40 -3.308 -0.494 6.887 1.00 0.52 H new ATOM 0 HB3 LEU A 40 -2.509 -2.050 6.793 1.00 0.52 H new ATOM 0 HG LEU A 40 -5.498 -1.652 6.462 1.00 0.71 H new ATOM 0 HD11 LEU A 40 -5.056 -1.992 4.014 1.00 0.76 H new ATOM 0 HD12 LEU A 40 -4.235 -0.537 4.630 1.00 0.76 H new ATOM 0 HD13 LEU A 40 -3.309 -2.031 4.351 1.00 0.76 H new ATOM 0 HD21 LEU A 40 -5.452 -3.923 5.461 1.00 0.96 H new ATOM 0 HD22 LEU A 40 -3.713 -4.037 5.819 1.00 0.96 H new ATOM 0 HD23 LEU A 40 -4.890 -3.934 7.149 1.00 0.96 H new ATOM 750 N THR A 41 -1.924 -3.421 8.768 1.00 0.48 N ATOM 751 CA THR A 41 -0.745 -4.084 9.309 1.00 0.61 C ATOM 752 C THR A 41 0.402 -4.035 8.291 1.00 0.58 C ATOM 753 O THR A 41 0.177 -4.168 7.087 1.00 0.58 O ATOM 754 CB THR A 41 -1.118 -5.535 9.671 1.00 0.76 C ATOM 755 OG1 THR A 41 -2.202 -5.980 8.875 1.00 0.94 O ATOM 756 CG2 THR A 41 -1.540 -5.625 11.138 1.00 0.88 C ATOM 0 H THR A 41 -2.250 -3.851 7.902 1.00 0.48 H new ATOM 0 HA THR A 41 -0.403 -3.573 10.209 1.00 0.61 H new ATOM 0 HB THR A 41 -0.242 -6.158 9.493 1.00 0.76 H new ATOM 0 HG1 THR A 41 -2.427 -6.903 9.115 1.00 0.94 H new ATOM 0 HG21 THR A 41 -1.801 -6.656 11.379 1.00 0.88 H new ATOM 0 HG22 THR A 41 -0.716 -5.301 11.774 1.00 0.88 H new ATOM 0 HG23 THR A 41 -2.404 -4.983 11.308 1.00 0.88 H new ATOM 764 N GLU A 42 1.637 -3.873 8.782 1.00 0.61 N ATOM 765 CA GLU A 42 2.852 -3.757 7.982 1.00 0.59 C ATOM 766 C GLU A 42 2.967 -4.846 6.916 1.00 0.59 C ATOM 767 O GLU A 42 3.406 -4.570 5.798 1.00 0.67 O ATOM 768 CB GLU A 42 4.077 -3.725 8.910 1.00 0.69 C ATOM 769 CG GLU A 42 4.225 -4.962 9.825 1.00 2.38 C ATOM 770 CD GLU A 42 5.226 -6.007 9.330 1.00 3.89 C ATOM 771 OE1 GLU A 42 5.776 -5.807 8.221 1.00 4.31 O ATOM 772 OE2 GLU A 42 5.373 -7.032 10.037 1.00 5.42 O ATOM 0 H GLU A 42 1.819 -3.818 9.784 1.00 0.61 H new ATOM 0 HA GLU A 42 2.804 -2.819 7.429 1.00 0.59 H new ATOM 0 HB2 GLU A 42 4.976 -3.631 8.300 1.00 0.69 H new ATOM 0 HB3 GLU A 42 4.020 -2.833 9.534 1.00 0.69 H new ATOM 0 HG2 GLU A 42 4.529 -4.629 10.817 1.00 2.38 H new ATOM 0 HG3 GLU A 42 3.249 -5.436 9.933 1.00 2.38 H new ATOM 779 N ARG A 43 2.608 -6.081 7.261 1.00 0.66 N ATOM 780 CA ARG A 43 2.560 -7.209 6.339 1.00 0.69 C ATOM 781 C ARG A 43 1.472 -7.011 5.290 1.00 0.63 C ATOM 782 O ARG A 43 1.753 -7.103 4.104 1.00 0.64 O ATOM 783 CB ARG A 43 2.351 -8.538 7.081 1.00 0.84 C ATOM 784 CG ARG A 43 3.162 -8.535 8.373 1.00 2.05 C ATOM 785 CD ARG A 43 3.758 -9.886 8.750 1.00 2.66 C ATOM 786 NE ARG A 43 4.430 -9.736 10.049 1.00 3.83 N ATOM 787 CZ ARG A 43 3.858 -9.968 11.239 1.00 4.57 C ATOM 788 NH1 ARG A 43 2.574 -10.344 11.297 1.00 4.66 N ATOM 789 NH2 ARG A 43 4.563 -9.810 12.362 1.00 5.97 N ATOM 0 H ARG A 43 2.336 -6.329 8.212 1.00 0.66 H new ATOM 0 HA ARG A 43 3.525 -7.255 5.834 1.00 0.69 H new ATOM 0 HB2 ARG A 43 1.293 -8.679 7.304 1.00 0.84 H new ATOM 0 HB3 ARG A 43 2.658 -9.371 6.449 1.00 0.84 H new ATOM 0 HG2 ARG A 43 3.970 -7.810 8.278 1.00 2.05 H new ATOM 0 HG3 ARG A 43 2.522 -8.195 9.187 1.00 2.05 H new ATOM 0 HD2 ARG A 43 2.977 -10.644 8.809 1.00 2.66 H new ATOM 0 HD3 ARG A 43 4.466 -10.216 7.990 1.00 2.66 H new ATOM 0 HE ARG A 43 5.404 -9.433 10.044 1.00 3.83 H new ATOM 0 HH11 ARG A 43 2.035 -10.453 10.438 1.00 4.66 H new ATOM 0 HH12 ARG A 43 2.135 -10.522 12.200 1.00 4.66 H new ATOM 0 HH21 ARG A 43 5.538 -9.513 12.315 1.00 5.97 H new ATOM 0 HH22 ARG A 43 4.127 -9.987 13.267 1.00 5.97 H new ATOM 803 N GLN A 44 0.236 -6.743 5.716 1.00 0.62 N ATOM 804 CA GLN A 44 -0.905 -6.607 4.817 1.00 0.59 C ATOM 805 C GLN A 44 -0.662 -5.508 3.787 1.00 0.49 C ATOM 806 O GLN A 44 -0.929 -5.697 2.601 1.00 0.48 O ATOM 807 CB GLN A 44 -2.174 -6.305 5.618 1.00 0.63 C ATOM 808 CG GLN A 44 -2.712 -7.535 6.356 1.00 0.99 C ATOM 809 CD GLN A 44 -3.203 -8.608 5.394 1.00 1.94 C ATOM 810 OE1 GLN A 44 -2.671 -9.712 5.349 1.00 3.25 O ATOM 811 NE2 GLN A 44 -4.211 -8.277 4.596 1.00 2.44 N ATOM 0 H GLN A 44 0.000 -6.614 6.700 1.00 0.62 H new ATOM 0 HA GLN A 44 -1.033 -7.550 4.286 1.00 0.59 H new ATOM 0 HB2 GLN A 44 -1.964 -5.516 6.340 1.00 0.63 H new ATOM 0 HB3 GLN A 44 -2.942 -5.925 4.945 1.00 0.63 H new ATOM 0 HG2 GLN A 44 -1.928 -7.948 6.991 1.00 0.99 H new ATOM 0 HG3 GLN A 44 -3.529 -7.235 7.012 1.00 0.99 H new ATOM 0 HE21 GLN A 44 -4.630 -7.349 4.661 1.00 2.44 H new ATOM 0 HE22 GLN A 44 -4.567 -8.951 3.918 1.00 2.44 H new ATOM 820 N ILE A 45 -0.140 -4.363 4.234 1.00 0.48 N ATOM 821 CA ILE A 45 0.270 -3.317 3.313 1.00 0.46 C ATOM 822 C ILE A 45 1.287 -3.891 2.333 1.00 0.47 C ATOM 823 O ILE A 45 1.135 -3.727 1.125 1.00 0.45 O ATOM 824 CB ILE A 45 0.799 -2.089 4.076 1.00 0.52 C ATOM 825 CG1 ILE A 45 -0.376 -1.528 4.892 1.00 0.71 C ATOM 826 CG2 ILE A 45 1.362 -1.040 3.105 1.00 0.51 C ATOM 827 CD1 ILE A 45 -0.297 -0.038 5.193 1.00 0.64 C ATOM 0 H ILE A 45 0.005 -4.144 5.220 1.00 0.48 H new ATOM 0 HA ILE A 45 -0.588 -2.965 2.740 1.00 0.46 H new ATOM 0 HB ILE A 45 1.620 -2.366 4.737 1.00 0.52 H new ATOM 0 HG12 ILE A 45 -1.301 -1.725 4.351 1.00 0.71 H new ATOM 0 HG13 ILE A 45 -0.436 -2.071 5.835 1.00 0.71 H new ATOM 0 HG21 ILE A 45 1.729 -0.182 3.669 1.00 0.51 H new ATOM 0 HG22 ILE A 45 2.181 -1.476 2.533 1.00 0.51 H new ATOM 0 HG23 ILE A 45 0.576 -0.716 2.423 1.00 0.51 H new ATOM 0 HD11 ILE A 45 -1.170 0.263 5.772 1.00 0.64 H new ATOM 0 HD12 ILE A 45 0.607 0.170 5.765 1.00 0.64 H new ATOM 0 HD13 ILE A 45 -0.272 0.521 4.258 1.00 0.64 H new ATOM 839 N LYS A 46 2.321 -4.564 2.848 1.00 0.55 N ATOM 840 CA LYS A 46 3.348 -5.145 1.999 1.00 0.63 C ATOM 841 C LYS A 46 2.710 -6.058 0.948 1.00 0.61 C ATOM 842 O LYS A 46 3.027 -5.910 -0.221 1.00 0.64 O ATOM 843 CB LYS A 46 4.426 -5.833 2.856 1.00 0.76 C ATOM 844 CG LYS A 46 5.856 -5.647 2.327 1.00 0.53 C ATOM 845 CD LYS A 46 6.933 -5.847 3.414 1.00 1.68 C ATOM 846 CE LYS A 46 6.854 -4.879 4.617 1.00 2.84 C ATOM 847 NZ LYS A 46 6.014 -5.386 5.729 1.00 4.25 N ATOM 0 H LYS A 46 2.463 -4.716 3.847 1.00 0.55 H new ATOM 0 HA LYS A 46 3.864 -4.361 1.445 1.00 0.63 H new ATOM 0 HB2 LYS A 46 4.372 -5.443 3.872 1.00 0.76 H new ATOM 0 HB3 LYS A 46 4.206 -6.899 2.912 1.00 0.76 H new ATOM 0 HG2 LYS A 46 6.032 -6.353 1.515 1.00 0.53 H new ATOM 0 HG3 LYS A 46 5.954 -4.646 1.906 1.00 0.53 H new ATOM 0 HD2 LYS A 46 6.862 -6.869 3.787 1.00 1.68 H new ATOM 0 HD3 LYS A 46 7.915 -5.744 2.951 1.00 1.68 H new ATOM 0 HE2 LYS A 46 7.861 -4.691 4.989 1.00 2.84 H new ATOM 0 HE3 LYS A 46 6.456 -3.922 4.278 1.00 2.84 H new ATOM 0 HZ1 LYS A 46 5.106 -4.878 5.738 1.00 4.25 H new ATOM 0 HZ2 LYS A 46 5.841 -6.403 5.597 1.00 4.25 H new ATOM 0 HZ3 LYS A 46 6.505 -5.233 6.633 1.00 4.25 H new ATOM 861 N ILE A 47 1.771 -6.923 1.349 1.00 0.62 N ATOM 862 CA ILE A 47 1.037 -7.852 0.490 1.00 0.65 C ATOM 863 C ILE A 47 0.277 -7.091 -0.603 1.00 0.60 C ATOM 864 O ILE A 47 0.445 -7.376 -1.789 1.00 0.62 O ATOM 865 CB ILE A 47 0.084 -8.725 1.337 1.00 0.70 C ATOM 866 CG1 ILE A 47 0.843 -9.529 2.419 1.00 0.74 C ATOM 867 CG2 ILE A 47 -0.802 -9.615 0.446 1.00 0.78 C ATOM 868 CD1 ILE A 47 1.013 -11.026 2.148 1.00 1.57 C ATOM 0 H ILE A 47 1.491 -6.996 2.327 1.00 0.62 H new ATOM 0 HA ILE A 47 1.750 -8.513 -0.003 1.00 0.65 H new ATOM 0 HB ILE A 47 -0.586 -8.054 1.875 1.00 0.70 H new ATOM 0 HG12 ILE A 47 1.832 -9.088 2.544 1.00 0.74 H new ATOM 0 HG13 ILE A 47 0.319 -9.409 3.367 1.00 0.74 H new ATOM 0 HG21 ILE A 47 -1.461 -10.216 1.073 1.00 0.78 H new ATOM 0 HG22 ILE A 47 -1.402 -8.987 -0.213 1.00 0.78 H new ATOM 0 HG23 ILE A 47 -0.172 -10.272 -0.153 1.00 0.78 H new ATOM 0 HD11 ILE A 47 1.559 -11.485 2.972 1.00 1.57 H new ATOM 0 HD12 ILE A 47 0.032 -11.493 2.057 1.00 1.57 H new ATOM 0 HD13 ILE A 47 1.569 -11.167 1.221 1.00 1.57 H new ATOM 880 N TRP A 48 -0.575 -6.132 -0.220 1.00 0.55 N ATOM 881 CA TRP A 48 -1.348 -5.364 -1.190 1.00 0.53 C ATOM 882 C TRP A 48 -0.396 -4.701 -2.192 1.00 0.51 C ATOM 883 O TRP A 48 -0.546 -4.842 -3.409 1.00 0.52 O ATOM 884 CB TRP A 48 -2.240 -4.342 -0.470 1.00 0.50 C ATOM 885 CG TRP A 48 -3.168 -3.577 -1.369 1.00 0.51 C ATOM 886 CD1 TRP A 48 -4.504 -3.767 -1.467 1.00 0.62 C ATOM 887 CD2 TRP A 48 -2.847 -2.515 -2.320 1.00 0.50 C ATOM 888 NE1 TRP A 48 -5.024 -2.922 -2.426 1.00 0.65 N ATOM 889 CE2 TRP A 48 -4.041 -2.149 -3.008 1.00 0.56 C ATOM 890 CE3 TRP A 48 -1.675 -1.797 -2.650 1.00 0.50 C ATOM 891 CZ2 TRP A 48 -4.055 -1.173 -4.015 1.00 0.58 C ATOM 892 CZ3 TRP A 48 -1.664 -0.850 -3.689 1.00 0.54 C ATOM 893 CH2 TRP A 48 -2.850 -0.553 -4.379 1.00 0.56 C ATOM 0 H TRP A 48 -0.743 -5.874 0.752 1.00 0.55 H new ATOM 0 HA TRP A 48 -2.010 -6.027 -1.747 1.00 0.53 H new ATOM 0 HB2 TRP A 48 -2.832 -4.863 0.282 1.00 0.50 H new ATOM 0 HB3 TRP A 48 -1.603 -3.634 0.060 1.00 0.50 H new ATOM 0 HD1 TRP A 48 -5.076 -4.473 -0.883 1.00 0.62 H new ATOM 0 HE1 TRP A 48 -6.012 -2.875 -2.674 1.00 0.65 H new ATOM 0 HE3 TRP A 48 -0.769 -1.980 -2.092 1.00 0.50 H new ATOM 0 HZ2 TRP A 48 -4.980 -0.903 -4.503 1.00 0.58 H new ATOM 0 HZ3 TRP A 48 -0.744 -0.351 -3.956 1.00 0.54 H new ATOM 0 HH2 TRP A 48 -2.835 0.156 -5.194 1.00 0.56 H new ATOM 904 N PHE A 49 0.620 -4.008 -1.665 1.00 0.49 N ATOM 905 CA PHE A 49 1.651 -3.402 -2.492 1.00 0.50 C ATOM 906 C PHE A 49 2.308 -4.460 -3.371 1.00 0.54 C ATOM 907 O PHE A 49 2.569 -4.182 -4.533 1.00 0.53 O ATOM 908 CB PHE A 49 2.696 -2.661 -1.646 1.00 0.52 C ATOM 909 CG PHE A 49 2.402 -1.184 -1.461 1.00 0.53 C ATOM 910 CD1 PHE A 49 2.873 -0.251 -2.407 1.00 1.90 C ATOM 911 CD2 PHE A 49 1.639 -0.739 -0.371 1.00 2.01 C ATOM 912 CE1 PHE A 49 2.514 1.104 -2.302 1.00 1.90 C ATOM 913 CE2 PHE A 49 1.387 0.633 -0.205 1.00 2.08 C ATOM 914 CZ PHE A 49 1.733 1.538 -1.222 1.00 0.76 C ATOM 0 H PHE A 49 0.744 -3.857 -0.664 1.00 0.49 H new ATOM 0 HA PHE A 49 1.175 -2.660 -3.134 1.00 0.50 H new ATOM 0 HB2 PHE A 49 2.758 -3.135 -0.666 1.00 0.52 H new ATOM 0 HB3 PHE A 49 3.674 -2.771 -2.116 1.00 0.52 H new ATOM 0 HD1 PHE A 49 3.511 -0.578 -3.214 1.00 1.90 H new ATOM 0 HD2 PHE A 49 1.246 -1.451 0.340 1.00 2.01 H new ATOM 0 HE1 PHE A 49 2.839 1.809 -3.052 1.00 1.90 H new ATOM 0 HE2 PHE A 49 0.927 0.992 0.704 1.00 2.08 H new ATOM 0 HZ PHE A 49 1.399 2.564 -1.172 1.00 0.76 H new ATOM 924 N GLN A 50 2.582 -5.649 -2.835 1.00 0.64 N ATOM 925 CA GLN A 50 3.252 -6.736 -3.532 1.00 0.66 C ATOM 926 C GLN A 50 2.435 -7.107 -4.750 1.00 0.66 C ATOM 927 O GLN A 50 2.994 -7.241 -5.827 1.00 0.66 O ATOM 928 CB GLN A 50 3.459 -7.953 -2.610 1.00 0.73 C ATOM 929 CG GLN A 50 4.935 -8.198 -2.269 1.00 0.75 C ATOM 930 CD GLN A 50 5.082 -8.814 -0.878 1.00 1.12 C ATOM 931 OE1 GLN A 50 5.056 -8.107 0.123 1.00 2.59 O ATOM 932 NE2 GLN A 50 5.253 -10.128 -0.785 1.00 1.52 N ATOM 0 H GLN A 50 2.334 -5.885 -1.874 1.00 0.64 H new ATOM 0 HA GLN A 50 4.243 -6.407 -3.844 1.00 0.66 H new ATOM 0 HB2 GLN A 50 2.898 -7.803 -1.688 1.00 0.73 H new ATOM 0 HB3 GLN A 50 3.050 -8.841 -3.091 1.00 0.73 H new ATOM 0 HG2 GLN A 50 5.378 -8.860 -3.012 1.00 0.75 H new ATOM 0 HG3 GLN A 50 5.483 -7.257 -2.313 1.00 0.75 H new ATOM 0 HE21 GLN A 50 5.272 -10.701 -1.629 1.00 1.52 H new ATOM 0 HE22 GLN A 50 5.365 -10.564 0.130 1.00 1.52 H new ATOM 941 N ASN A 51 1.121 -7.232 -4.591 1.00 0.70 N ATOM 942 CA ASN A 51 0.226 -7.486 -5.709 1.00 0.76 C ATOM 943 C ASN A 51 0.381 -6.382 -6.758 1.00 0.69 C ATOM 944 O ASN A 51 0.601 -6.639 -7.942 1.00 0.71 O ATOM 945 CB ASN A 51 -1.220 -7.580 -5.192 1.00 0.91 C ATOM 946 CG ASN A 51 -1.955 -8.756 -5.819 1.00 1.02 C ATOM 947 OD1 ASN A 51 -2.067 -8.847 -7.036 1.00 1.45 O ATOM 948 ND2 ASN A 51 -2.447 -9.676 -4.991 1.00 0.91 N ATOM 0 H ASN A 51 0.651 -7.160 -3.688 1.00 0.70 H new ATOM 0 HA ASN A 51 0.479 -8.433 -6.185 1.00 0.76 H new ATOM 0 HB2 ASN A 51 -1.215 -7.688 -4.107 1.00 0.91 H new ATOM 0 HB3 ASN A 51 -1.750 -6.655 -5.418 1.00 0.91 H new ATOM 0 HD21 ASN A 51 -2.936 -10.489 -5.365 1.00 0.91 H new ATOM 0 HD22 ASN A 51 -2.335 -9.567 -3.983 1.00 0.91 H new ATOM 955 N ARG A 52 0.236 -5.125 -6.336 1.00 0.63 N ATOM 956 CA ARG A 52 0.262 -4.005 -7.269 1.00 0.61 C ATOM 957 C ARG A 52 1.607 -3.970 -8.023 1.00 0.55 C ATOM 958 O ARG A 52 1.665 -3.769 -9.237 1.00 0.61 O ATOM 959 CB ARG A 52 -0.060 -2.717 -6.487 1.00 0.64 C ATOM 960 CG ARG A 52 -0.496 -1.523 -7.351 1.00 0.99 C ATOM 961 CD ARG A 52 -1.807 -1.790 -8.101 1.00 1.24 C ATOM 962 NE ARG A 52 -2.354 -0.556 -8.684 1.00 1.96 N ATOM 963 CZ ARG A 52 -3.547 -0.469 -9.296 1.00 2.61 C ATOM 964 NH1 ARG A 52 -4.318 -1.553 -9.427 1.00 3.22 N ATOM 965 NH2 ARG A 52 -3.962 0.691 -9.801 1.00 3.56 N ATOM 0 H ARG A 52 0.100 -4.861 -5.360 1.00 0.63 H new ATOM 0 HA ARG A 52 -0.497 -4.111 -8.044 1.00 0.61 H new ATOM 0 HB2 ARG A 52 -0.851 -2.934 -5.769 1.00 0.64 H new ATOM 0 HB3 ARG A 52 0.821 -2.428 -5.914 1.00 0.64 H new ATOM 0 HG2 ARG A 52 -0.616 -0.644 -6.717 1.00 0.99 H new ATOM 0 HG3 ARG A 52 0.290 -1.292 -8.070 1.00 0.99 H new ATOM 0 HD2 ARG A 52 -1.634 -2.521 -8.891 1.00 1.24 H new ATOM 0 HD3 ARG A 52 -2.536 -2.226 -7.418 1.00 1.24 H new ATOM 0 HE ARG A 52 -1.790 0.291 -8.619 1.00 1.96 H new ATOM 0 HH11 ARG A 52 -4.001 -2.451 -9.062 1.00 3.22 H new ATOM 0 HH12 ARG A 52 -5.223 -1.482 -9.892 1.00 3.22 H new ATOM 0 HH21 ARG A 52 -3.373 1.520 -9.725 1.00 3.56 H new ATOM 0 HH22 ARG A 52 -4.869 0.750 -10.264 1.00 3.56 H new ATOM 979 N ARG A 53 2.702 -4.169 -7.278 1.00 0.55 N ATOM 980 CA ARG A 53 4.069 -4.227 -7.783 1.00 0.53 C ATOM 981 C ARG A 53 4.290 -5.480 -8.631 1.00 0.54 C ATOM 982 O ARG A 53 5.096 -5.436 -9.552 1.00 0.73 O ATOM 983 CB ARG A 53 5.109 -4.149 -6.644 1.00 0.78 C ATOM 984 CG ARG A 53 5.990 -2.896 -6.764 1.00 1.11 C ATOM 985 CD ARG A 53 6.941 -2.718 -5.574 1.00 1.37 C ATOM 986 NE ARG A 53 7.944 -3.791 -5.503 1.00 1.89 N ATOM 987 CZ ARG A 53 8.987 -3.812 -4.654 1.00 2.61 C ATOM 988 NH1 ARG A 53 9.173 -2.801 -3.799 1.00 2.99 N ATOM 989 NH2 ARG A 53 9.839 -4.843 -4.665 1.00 3.90 N ATOM 0 H ARG A 53 2.652 -4.298 -6.268 1.00 0.55 H new ATOM 0 HA ARG A 53 4.212 -3.352 -8.418 1.00 0.53 H new ATOM 0 HB2 ARG A 53 4.596 -4.142 -5.682 1.00 0.78 H new ATOM 0 HB3 ARG A 53 5.738 -5.039 -6.664 1.00 0.78 H new ATOM 0 HG2 ARG A 53 6.573 -2.955 -7.683 1.00 1.11 H new ATOM 0 HG3 ARG A 53 5.352 -2.016 -6.847 1.00 1.11 H new ATOM 0 HD2 ARG A 53 7.446 -1.755 -5.654 1.00 1.37 H new ATOM 0 HD3 ARG A 53 6.364 -2.699 -4.649 1.00 1.37 H new ATOM 0 HE ARG A 53 7.841 -4.577 -6.145 1.00 1.89 H new ATOM 0 HH11 ARG A 53 8.524 -2.014 -3.791 1.00 2.99 H new ATOM 0 HH12 ARG A 53 9.964 -2.817 -3.155 1.00 2.99 H new ATOM 0 HH21 ARG A 53 9.698 -5.614 -5.318 1.00 3.90 H new ATOM 0 HH22 ARG A 53 10.630 -4.858 -4.021 1.00 3.90 H new ATOM 1003 N MET A 54 3.614 -6.586 -8.316 1.00 0.58 N ATOM 1004 CA MET A 54 3.653 -7.815 -9.086 1.00 0.62 C ATOM 1005 C MET A 54 3.089 -7.522 -10.471 1.00 0.57 C ATOM 1006 O MET A 54 3.774 -7.751 -11.463 1.00 0.67 O ATOM 1007 CB MET A 54 2.910 -8.934 -8.341 1.00 0.77 C ATOM 1008 CG MET A 54 2.631 -10.130 -9.245 1.00 0.84 C ATOM 1009 SD MET A 54 2.462 -11.711 -8.389 1.00 1.08 S ATOM 1010 CE MET A 54 2.822 -12.816 -9.772 1.00 2.94 C ATOM 0 H MET A 54 3.011 -6.646 -7.496 1.00 0.58 H new ATOM 0 HA MET A 54 4.674 -8.175 -9.210 1.00 0.62 H new ATOM 0 HB2 MET A 54 3.503 -9.256 -7.485 1.00 0.77 H new ATOM 0 HB3 MET A 54 1.969 -8.547 -7.950 1.00 0.77 H new ATOM 0 HG2 MET A 54 1.716 -9.937 -9.805 1.00 0.84 H new ATOM 0 HG3 MET A 54 3.438 -10.212 -9.973 1.00 0.84 H new ATOM 0 HE1 MET A 54 2.765 -13.851 -9.435 1.00 2.94 H new ATOM 0 HE2 MET A 54 2.094 -12.653 -10.567 1.00 2.94 H new ATOM 0 HE3 MET A 54 3.824 -12.612 -10.150 1.00 2.94 H new ATOM 1020 N LYS A 55 1.903 -6.905 -10.525 1.00 0.58 N ATOM 1021 CA LYS A 55 1.375 -6.344 -11.760 1.00 0.80 C ATOM 1022 C LYS A 55 2.419 -5.444 -12.433 1.00 0.94 C ATOM 1023 O LYS A 55 2.858 -5.757 -13.530 1.00 1.18 O ATOM 1024 CB LYS A 55 0.028 -5.637 -11.526 1.00 1.11 C ATOM 1025 CG LYS A 55 -0.162 -4.478 -12.512 1.00 2.53 C ATOM 1026 CD LYS A 55 -1.566 -3.877 -12.523 1.00 3.82 C ATOM 1027 CE LYS A 55 -1.527 -2.617 -13.411 1.00 5.78 C ATOM 1028 NZ LYS A 55 -2.064 -1.412 -12.768 1.00 7.14 N ATOM 0 H LYS A 55 1.292 -6.784 -9.718 1.00 0.58 H new ATOM 0 HA LYS A 55 1.167 -7.159 -12.453 1.00 0.80 H new ATOM 0 HB2 LYS A 55 -0.787 -6.352 -11.638 1.00 1.11 H new ATOM 0 HB3 LYS A 55 -0.017 -5.261 -10.504 1.00 1.11 H new ATOM 0 HG2 LYS A 55 0.554 -3.692 -12.271 1.00 2.53 H new ATOM 0 HG3 LYS A 55 0.077 -4.829 -13.516 1.00 2.53 H new ATOM 0 HD2 LYS A 55 -2.287 -4.596 -12.911 1.00 3.82 H new ATOM 0 HD3 LYS A 55 -1.882 -3.623 -11.511 1.00 3.82 H new ATOM 0 HE2 LYS A 55 -0.496 -2.428 -13.709 1.00 5.78 H new ATOM 0 HE3 LYS A 55 -2.092 -2.811 -14.323 1.00 5.78 H new ATOM 0 HZ1 LYS A 55 -2.003 -0.610 -13.427 1.00 7.14 H new ATOM 0 HZ2 LYS A 55 -3.058 -1.571 -12.508 1.00 7.14 H new ATOM 0 HZ3 LYS A 55 -1.512 -1.200 -11.913 1.00 7.14 H new ATOM 1042 N TRP A 56 2.856 -4.358 -11.801 1.00 0.89 N ATOM 1043 CA TRP A 56 3.946 -3.535 -12.318 1.00 1.11 C ATOM 1044 C TRP A 56 5.166 -4.305 -12.903 1.00 1.27 C ATOM 1045 O TRP A 56 5.550 -4.039 -14.040 1.00 1.63 O ATOM 1046 CB TRP A 56 4.313 -2.512 -11.244 1.00 0.98 C ATOM 1047 CG TRP A 56 4.643 -1.152 -11.760 1.00 1.30 C ATOM 1048 CD1 TRP A 56 3.793 -0.177 -12.133 1.00 1.55 C ATOM 1049 CD2 TRP A 56 5.990 -0.651 -12.051 1.00 1.56 C ATOM 1050 NE1 TRP A 56 4.520 0.912 -12.573 1.00 1.87 N ATOM 1051 CE2 TRP A 56 5.879 0.677 -12.545 1.00 1.89 C ATOM 1052 CE3 TRP A 56 7.298 -1.179 -11.921 1.00 1.65 C ATOM 1053 CZ2 TRP A 56 7.003 1.458 -12.865 1.00 2.20 C ATOM 1054 CZ3 TRP A 56 8.433 -0.398 -12.221 1.00 2.02 C ATOM 1055 CH2 TRP A 56 8.287 0.923 -12.680 1.00 2.25 C ATOM 0 H TRP A 56 2.466 -4.024 -10.919 1.00 0.89 H new ATOM 0 HA TRP A 56 3.582 -3.026 -13.211 1.00 1.11 H new ATOM 0 HB2 TRP A 56 3.482 -2.427 -10.544 1.00 0.98 H new ATOM 0 HB3 TRP A 56 5.167 -2.888 -10.681 1.00 0.98 H new ATOM 0 HD1 TRP A 56 2.715 -0.237 -12.094 1.00 1.55 H new ATOM 0 HE1 TRP A 56 4.100 1.789 -12.883 1.00 1.87 H new ATOM 0 HE3 TRP A 56 7.428 -2.198 -11.586 1.00 1.65 H new ATOM 0 HZ2 TRP A 56 6.880 2.460 -13.249 1.00 2.20 H new ATOM 0 HZ3 TRP A 56 9.421 -0.817 -12.097 1.00 2.02 H new ATOM 0 HH2 TRP A 56 9.160 1.524 -12.889 1.00 2.25 H new