USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 497 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 Set 1.1: A 22 GLN : amide:sc= -1.34 K(o=-2,f=-4.3) USER MOD Set 1.2: A 65 GLN : amide:sc= -0.663 X(o=-2,f=-1.8) USER MOD Single : A 15 TYR OH : rot -178:sc= 1.09 USER MOD Single : A 16 GLN : amide:sc= -10.8! C(o=-11!,f=-16!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 130:sc= -0.0934 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.564 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 7:sc= -3.19 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= -0.899 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -165:sc= -6.75! (180deg=-8.59!) USER MOD Single : A 64 GLN : amide:sc= -0.0451 X(o=-0.045,f=-0.32) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.836 -10.405 -6.507 1.00 0.00 N ATOM 164 CA CYS A 11 -3.305 -9.897 -5.222 1.00 0.00 C ATOM 165 C CYS A 11 -2.168 -9.901 -4.205 1.00 0.00 C ATOM 166 O CYS A 11 -1.015 -10.170 -4.545 1.00 0.00 O ATOM 167 CB CYS A 11 -4.456 -10.756 -4.692 1.00 0.00 C ATOM 168 SG CYS A 11 -5.764 -10.856 -5.943 1.00 0.00 S ATOM 0 HA CYS A 11 -3.657 -8.876 -5.370 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.095 -11.755 -4.448 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.851 -10.326 -3.772 1.00 0.00 H new ATOM 173 N CYS A 12 -2.502 -9.598 -2.954 1.00 0.00 N ATOM 174 CA CYS A 12 -1.496 -9.568 -1.895 1.00 0.00 C ATOM 175 C CYS A 12 -1.861 -10.541 -0.778 1.00 0.00 C ATOM 176 O CYS A 12 -3.021 -10.920 -0.617 1.00 0.00 O ATOM 177 CB CYS A 12 -1.381 -8.160 -1.308 1.00 0.00 C ATOM 178 SG CYS A 12 0.252 -7.954 -0.555 1.00 0.00 S ATOM 0 H CYS A 12 -3.449 -9.372 -2.650 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.542 -9.861 -2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.530 -7.415 -2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.160 -8.000 -0.563 1.00 0.00 H new ATOM 183 N LEU A 13 -0.852 -10.939 -0.007 1.00 0.00 N ATOM 184 CA LEU A 13 -1.069 -11.868 1.099 1.00 0.00 C ATOM 185 C LEU A 13 -0.702 -11.208 2.423 1.00 0.00 C ATOM 186 O LEU A 13 -1.415 -11.338 3.419 1.00 0.00 O ATOM 187 CB LEU A 13 -0.221 -13.127 0.916 1.00 0.00 C ATOM 188 CG LEU A 13 -0.487 -13.908 -0.373 1.00 0.00 C ATOM 189 CD1 LEU A 13 0.476 -15.092 -0.461 1.00 0.00 C ATOM 190 CD2 LEU A 13 -1.928 -14.424 -0.366 1.00 0.00 C ATOM 0 H LEU A 13 0.115 -10.636 -0.126 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.124 -12.142 1.108 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.831 -12.844 0.940 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.393 -13.788 1.765 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.337 -13.254 -1.232 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.286 -15.648 -1.379 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.503 -14.726 -0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.327 -15.747 0.397 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.120 -14.981 -1.283 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.076 -15.078 0.493 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.616 -13.581 -0.303 1.00 0.00 H new ATOM 202 N GLY A 14 0.420 -10.497 2.421 1.00 0.00 N ATOM 203 CA GLY A 14 0.883 -9.813 3.625 1.00 0.00 C ATOM 204 C GLY A 14 0.575 -8.321 3.546 1.00 0.00 C ATOM 205 O GLY A 14 -0.041 -7.851 2.590 1.00 0.00 O ATOM 0 H GLY A 14 1.022 -10.379 1.606 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.401 -10.244 4.503 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.956 -9.963 3.745 1.00 0.00 H new ATOM 209 N TYR A 15 1.009 -7.582 4.564 1.00 0.00 N ATOM 210 CA TYR A 15 0.771 -6.142 4.597 1.00 0.00 C ATOM 211 C TYR A 15 1.974 -5.410 5.183 1.00 0.00 C ATOM 212 O TYR A 15 2.967 -6.025 5.570 1.00 0.00 O ATOM 213 CB TYR A 15 -0.466 -5.820 5.440 1.00 0.00 C ATOM 214 CG TYR A 15 -1.689 -6.397 4.772 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.014 -7.747 4.942 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.497 -5.576 3.982 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.152 -8.275 4.318 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.632 -6.100 3.359 1.00 0.00 C ATOM 219 CZ TYR A 15 -3.961 -7.451 3.526 1.00 0.00 C ATOM 220 OH TYR A 15 -5.082 -7.970 2.911 1.00 0.00 O ATOM 0 H TYR A 15 1.520 -7.950 5.366 1.00 0.00 H new ATOM 0 HA TYR A 15 0.609 -5.809 3.572 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.355 -6.235 6.442 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.573 -4.741 5.551 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.389 -8.381 5.553 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.244 -4.534 3.853 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.405 -9.317 4.448 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.256 -5.464 2.749 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.514 -7.272 2.375 1.00 0.00 H new ATOM 230 N GLN A 16 1.870 -4.083 5.240 1.00 0.00 N ATOM 231 CA GLN A 16 2.953 -3.260 5.779 1.00 0.00 C ATOM 232 C GLN A 16 3.269 -3.660 7.221 1.00 0.00 C ATOM 233 O GLN A 16 4.429 -3.742 7.619 1.00 0.00 O ATOM 234 CB GLN A 16 2.565 -1.771 5.738 1.00 0.00 C ATOM 235 CG GLN A 16 3.716 -0.896 6.258 1.00 0.00 C ATOM 236 CD GLN A 16 4.979 -1.127 5.430 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.289 -0.351 4.526 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.738 -2.155 5.696 1.00 0.00 N ATOM 0 H GLN A 16 1.055 -3.558 4.923 1.00 0.00 H new ATOM 0 HA GLN A 16 3.837 -3.421 5.162 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.315 -1.483 4.717 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.674 -1.605 6.343 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.431 0.155 6.212 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.913 -1.128 7.305 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.481 -2.798 6.445 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.588 -2.315 5.155 1.00 0.00 H new ATOM 247 N LYS A 17 2.216 -3.906 7.994 1.00 0.00 N ATOM 248 CA LYS A 17 2.374 -4.296 9.395 1.00 0.00 C ATOM 249 C LYS A 17 3.020 -3.173 10.213 1.00 0.00 C ATOM 250 O LYS A 17 3.575 -3.414 11.285 1.00 0.00 O ATOM 251 CB LYS A 17 3.236 -5.556 9.515 1.00 0.00 C ATOM 252 CG LYS A 17 2.647 -6.662 8.638 1.00 0.00 C ATOM 253 CD LYS A 17 1.472 -7.319 9.365 1.00 0.00 C ATOM 254 CE LYS A 17 2.001 -8.235 10.470 1.00 0.00 C ATOM 255 NZ LYS A 17 2.131 -9.623 9.945 1.00 0.00 N ATOM 0 H LYS A 17 1.248 -3.843 7.678 1.00 0.00 H new ATOM 0 HA LYS A 17 1.377 -4.497 9.788 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.259 -5.340 9.208 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.277 -5.884 10.554 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.314 -6.248 7.687 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.410 -7.406 8.412 1.00 0.00 H new ATOM 0 HD2 LYS A 17 0.822 -6.555 9.792 1.00 0.00 H new ATOM 0 HD3 LYS A 17 0.870 -7.892 8.660 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.968 -7.876 10.823 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.324 -8.220 11.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.491 -10.246 10.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.200 -9.963 9.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.793 -9.630 9.143 1.00 0.00 H new ATOM 269 N ARG A 18 2.932 -1.942 9.707 1.00 0.00 N ATOM 270 CA ARG A 18 3.502 -0.796 10.411 1.00 0.00 C ATOM 271 C ARG A 18 3.118 0.505 9.693 1.00 0.00 C ATOM 272 O ARG A 18 2.966 0.517 8.473 1.00 0.00 O ATOM 273 CB ARG A 18 5.029 -0.903 10.492 1.00 0.00 C ATOM 274 CG ARG A 18 5.620 -1.015 9.085 1.00 0.00 C ATOM 275 CD ARG A 18 7.146 -1.073 9.175 1.00 0.00 C ATOM 276 NE ARG A 18 7.576 -2.291 9.866 1.00 0.00 N ATOM 277 CZ ARG A 18 8.866 -2.540 10.133 1.00 0.00 C ATOM 278 NH1 ARG A 18 9.809 -1.697 9.784 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.190 -3.642 10.751 1.00 0.00 N ATOM 0 H ARG A 18 2.477 -1.716 8.823 1.00 0.00 H new ATOM 0 HA ARG A 18 3.100 -0.788 11.424 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.437 -0.028 10.998 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.310 -1.774 11.084 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.240 -1.909 8.590 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.313 -0.161 8.481 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.576 -1.045 8.174 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.518 -0.197 9.706 1.00 0.00 H new ATOM 0 HE ARG A 18 6.872 -2.971 10.153 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.567 -0.833 9.300 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.784 -1.906 9.997 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.465 -4.304 11.026 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.168 -3.841 10.959 1.00 0.00 H new ATOM 293 N PRO A 19 2.945 1.614 10.432 1.00 0.00 N ATOM 294 CA PRO A 19 2.566 2.899 9.821 1.00 0.00 C ATOM 295 C PRO A 19 3.751 3.676 9.251 1.00 0.00 C ATOM 296 O PRO A 19 4.780 3.843 9.906 1.00 0.00 O ATOM 297 CB PRO A 19 1.939 3.641 10.995 1.00 0.00 C ATOM 298 CG PRO A 19 2.506 3.027 12.270 1.00 0.00 C ATOM 299 CD PRO A 19 3.107 1.667 11.902 1.00 0.00 C ATOM 0 HA PRO A 19 1.908 2.769 8.962 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.169 4.705 10.945 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.853 3.548 10.973 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.266 3.677 12.703 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.723 2.910 13.019 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.155 1.597 12.195 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.583 0.848 12.395 1.00 0.00 H new ATOM 307 N LEU A 20 3.584 4.149 8.018 1.00 0.00 N ATOM 308 CA LEU A 20 4.635 4.915 7.348 1.00 0.00 C ATOM 309 C LEU A 20 4.204 6.379 7.198 1.00 0.00 C ATOM 310 O LEU A 20 3.014 6.687 7.261 1.00 0.00 O ATOM 311 CB LEU A 20 4.938 4.340 5.953 1.00 0.00 C ATOM 312 CG LEU A 20 4.605 2.855 5.752 1.00 0.00 C ATOM 313 CD1 LEU A 20 5.147 2.389 4.399 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.247 2.031 6.870 1.00 0.00 C ATOM 0 H LEU A 20 2.737 4.017 7.465 1.00 0.00 H new ATOM 0 HA LEU A 20 5.534 4.851 7.960 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.384 4.920 5.214 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.998 4.486 5.744 1.00 0.00 H new ATOM 0 HG LEU A 20 3.524 2.719 5.777 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.911 1.335 4.256 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.689 2.975 3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.228 2.525 4.374 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.010 0.977 6.727 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.328 2.166 6.847 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.860 2.362 7.834 1.00 0.00 H new ATOM 326 N PRO A 21 5.160 7.303 6.996 1.00 0.00 N ATOM 327 CA PRO A 21 4.838 8.731 6.839 1.00 0.00 C ATOM 328 C PRO A 21 4.449 9.096 5.408 1.00 0.00 C ATOM 329 O PRO A 21 5.117 8.708 4.451 1.00 0.00 O ATOM 330 CB PRO A 21 6.153 9.402 7.220 1.00 0.00 C ATOM 331 CG PRO A 21 7.262 8.380 6.984 1.00 0.00 C ATOM 332 CD PRO A 21 6.606 6.996 6.914 1.00 0.00 C ATOM 0 HA PRO A 21 3.981 9.033 7.441 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.318 10.296 6.618 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.136 9.719 8.263 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.795 8.599 6.059 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.995 8.417 7.790 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.856 6.478 5.988 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.929 6.355 7.735 1.00 0.00 H new ATOM 340 N GLN A 22 3.369 9.862 5.278 1.00 0.00 N ATOM 341 CA GLN A 22 2.909 10.295 3.959 1.00 0.00 C ATOM 342 C GLN A 22 3.825 11.387 3.385 1.00 0.00 C ATOM 343 O GLN A 22 3.679 11.786 2.230 1.00 0.00 O ATOM 344 CB GLN A 22 1.484 10.843 4.054 1.00 0.00 C ATOM 345 CG GLN A 22 0.851 10.874 2.659 1.00 0.00 C ATOM 346 CD GLN A 22 -0.068 12.085 2.543 1.00 0.00 C ATOM 347 OE1 GLN A 22 -1.017 12.229 3.315 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.158 12.974 1.615 1.00 0.00 N ATOM 0 H GLN A 22 2.801 10.193 6.058 1.00 0.00 H new ATOM 0 HA GLN A 22 2.932 9.429 3.297 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.888 10.220 4.721 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.497 11.846 4.481 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.628 10.920 1.896 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.287 9.958 2.484 1.00 0.00 H new ATOM 0 HE21 GLN A 22 0.944 12.855 0.975 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.451 13.788 1.529 1.00 0.00 H new ATOM 357 N VAL A 23 4.769 11.869 4.202 1.00 0.00 N ATOM 358 CA VAL A 23 5.698 12.913 3.775 1.00 0.00 C ATOM 359 C VAL A 23 6.421 12.533 2.474 1.00 0.00 C ATOM 360 O VAL A 23 6.905 13.402 1.749 1.00 0.00 O ATOM 361 CB VAL A 23 6.726 13.164 4.889 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.542 11.893 5.145 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.672 14.300 4.490 1.00 0.00 C ATOM 0 H VAL A 23 4.907 11.551 5.161 1.00 0.00 H new ATOM 0 HA VAL A 23 5.125 13.820 3.582 1.00 0.00 H new ATOM 0 HB VAL A 23 6.192 13.443 5.797 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.268 12.080 5.936 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.874 11.087 5.449 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.065 11.607 4.233 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.396 14.468 5.288 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.198 14.031 3.574 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.097 15.211 4.324 1.00 0.00 H new ATOM 373 N LEU A 24 6.499 11.233 2.186 1.00 0.00 N ATOM 374 CA LEU A 24 7.180 10.782 0.969 1.00 0.00 C ATOM 375 C LEU A 24 6.289 9.876 0.108 1.00 0.00 C ATOM 376 O LEU A 24 6.712 9.413 -0.951 1.00 0.00 O ATOM 377 CB LEU A 24 8.495 10.055 1.320 1.00 0.00 C ATOM 378 CG LEU A 24 8.398 8.581 1.768 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.216 8.379 2.720 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.228 7.678 0.544 1.00 0.00 C ATOM 0 H LEU A 24 6.109 10.488 2.763 1.00 0.00 H new ATOM 0 HA LEU A 24 7.408 11.672 0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.147 10.099 0.447 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.988 10.616 2.114 1.00 0.00 H new ATOM 0 HG LEU A 24 9.317 8.320 2.293 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.167 7.333 3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.348 9.006 3.602 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.290 8.654 2.214 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.160 6.639 0.865 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.317 7.954 0.012 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.085 7.798 -0.118 1.00 0.00 H new ATOM 392 N LEU A 25 5.056 9.627 0.554 1.00 0.00 N ATOM 393 CA LEU A 25 4.146 8.779 -0.212 1.00 0.00 C ATOM 394 C LEU A 25 3.574 9.554 -1.397 1.00 0.00 C ATOM 395 O LEU A 25 3.800 10.757 -1.535 1.00 0.00 O ATOM 396 CB LEU A 25 2.998 8.295 0.678 1.00 0.00 C ATOM 397 CG LEU A 25 2.470 6.885 0.384 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.632 5.888 0.325 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.504 6.475 1.497 1.00 0.00 C ATOM 0 H LEU A 25 4.672 9.993 1.425 1.00 0.00 H new ATOM 0 HA LEU A 25 4.705 7.918 -0.580 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.330 8.329 1.716 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.171 8.998 0.585 1.00 0.00 H new ATOM 0 HG LEU A 25 1.956 6.885 -0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.245 4.891 0.116 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.324 6.182 -0.464 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.155 5.881 1.282 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.123 5.474 1.297 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.027 6.480 2.453 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.673 7.179 1.535 1.00 0.00 H new ATOM 411 N SER A 26 2.837 8.853 -2.256 1.00 0.00 N ATOM 412 CA SER A 26 2.245 9.493 -3.429 1.00 0.00 C ATOM 413 C SER A 26 0.754 9.179 -3.531 1.00 0.00 C ATOM 414 O SER A 26 -0.090 10.063 -3.386 1.00 0.00 O ATOM 415 CB SER A 26 2.945 9.019 -4.705 1.00 0.00 C ATOM 416 OG SER A 26 3.020 10.098 -5.627 1.00 0.00 O ATOM 0 H SER A 26 2.637 7.857 -2.165 1.00 0.00 H new ATOM 0 HA SER A 26 2.374 10.570 -3.318 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.945 8.655 -4.471 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.398 8.186 -5.146 1.00 0.00 H new ATOM 0 HG SER A 26 3.469 9.799 -6.445 1.00 0.00 H new ATOM 422 N SER A 27 0.438 7.912 -3.791 1.00 0.00 N ATOM 423 CA SER A 27 -0.958 7.496 -3.920 1.00 0.00 C ATOM 424 C SER A 27 -1.100 6.003 -3.607 1.00 0.00 C ATOM 425 O SER A 27 -0.198 5.385 -3.045 1.00 0.00 O ATOM 426 CB SER A 27 -1.463 7.779 -5.341 1.00 0.00 C ATOM 427 OG SER A 27 -2.544 8.700 -5.278 1.00 0.00 O ATOM 0 H SER A 27 1.120 7.163 -3.915 1.00 0.00 H new ATOM 0 HA SER A 27 -1.557 8.064 -3.208 1.00 0.00 H new ATOM 0 HB2 SER A 27 -0.657 8.187 -5.952 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.786 6.853 -5.816 1.00 0.00 H new ATOM 0 HG SER A 27 -2.869 8.885 -6.184 1.00 0.00 H new ATOM 433 N TRP A 28 -2.247 5.436 -3.980 1.00 0.00 N ATOM 434 CA TRP A 28 -2.505 4.017 -3.735 1.00 0.00 C ATOM 435 C TRP A 28 -3.402 3.444 -4.825 1.00 0.00 C ATOM 436 O TRP A 28 -4.365 4.081 -5.253 1.00 0.00 O ATOM 437 CB TRP A 28 -3.196 3.817 -2.381 1.00 0.00 C ATOM 438 CG TRP A 28 -4.385 4.723 -2.285 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.343 6.007 -1.863 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.780 4.444 -2.610 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.621 6.535 -1.905 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.540 5.610 -2.359 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.455 3.305 -3.090 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.918 5.646 -2.578 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.841 3.340 -3.311 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.570 4.508 -3.056 1.00 0.00 C ATOM 0 H TRP A 28 -3.006 5.931 -4.448 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.545 3.501 -3.735 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.508 2.778 -2.270 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.498 4.029 -1.571 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.456 6.535 -1.545 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.855 7.490 -1.634 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.903 2.399 -3.289 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.476 6.549 -2.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.348 2.461 -3.680 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.636 4.528 -3.229 1.00 0.00 H new ATOM 457 N TYR A 29 -3.086 2.227 -5.267 1.00 0.00 N ATOM 458 CA TYR A 29 -3.890 1.580 -6.303 1.00 0.00 C ATOM 459 C TYR A 29 -4.578 0.326 -5.731 1.00 0.00 C ATOM 460 O TYR A 29 -3.951 -0.444 -5.002 1.00 0.00 O ATOM 461 CB TYR A 29 -3.022 1.226 -7.533 1.00 0.00 C ATOM 462 CG TYR A 29 -2.157 0.000 -7.290 1.00 0.00 C ATOM 463 CD1 TYR A 29 -0.866 0.136 -6.764 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.650 -1.271 -7.613 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.071 -0.998 -6.560 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.853 -2.404 -7.411 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.564 -2.268 -6.885 1.00 0.00 C ATOM 468 OH TYR A 29 0.221 -3.385 -6.686 1.00 0.00 O ATOM 0 H TYR A 29 -2.295 1.678 -4.932 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.661 2.277 -6.633 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.668 1.048 -8.393 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.385 2.075 -7.783 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.484 1.115 -6.516 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.646 -1.377 -8.018 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.923 -0.893 -6.152 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.233 -3.383 -7.661 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.273 -4.185 -6.962 1.00 0.00 H new ATOM 478 N PRO A 30 -5.870 0.102 -6.036 1.00 0.00 N ATOM 479 CA PRO A 30 -6.597 -1.070 -5.515 1.00 0.00 C ATOM 480 C PRO A 30 -6.339 -2.336 -6.326 1.00 0.00 C ATOM 481 O PRO A 30 -5.926 -2.278 -7.485 1.00 0.00 O ATOM 482 CB PRO A 30 -8.051 -0.634 -5.644 1.00 0.00 C ATOM 483 CG PRO A 30 -8.105 0.432 -6.731 1.00 0.00 C ATOM 484 CD PRO A 30 -6.687 0.982 -6.908 1.00 0.00 C ATOM 0 HA PRO A 30 -6.292 -1.332 -4.502 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.685 -1.481 -5.904 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.420 -0.238 -4.698 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.471 0.008 -7.666 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.793 1.230 -6.452 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.363 0.932 -7.947 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.619 2.026 -6.603 1.00 0.00 H new ATOM 492 N THR A 31 -6.592 -3.481 -5.701 1.00 0.00 N ATOM 493 CA THR A 31 -6.390 -4.766 -6.367 1.00 0.00 C ATOM 494 C THR A 31 -7.702 -5.548 -6.418 1.00 0.00 C ATOM 495 O THR A 31 -8.754 -5.051 -6.015 1.00 0.00 O ATOM 496 CB THR A 31 -5.324 -5.589 -5.629 1.00 0.00 C ATOM 497 OG1 THR A 31 -5.139 -6.833 -6.289 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.761 -5.836 -4.182 1.00 0.00 C ATOM 0 H THR A 31 -6.934 -3.548 -4.743 1.00 0.00 H new ATOM 0 HA THR A 31 -6.049 -4.576 -7.385 1.00 0.00 H new ATOM 0 HB THR A 31 -4.385 -5.035 -5.628 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.183 -6.981 -6.445 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.999 -6.420 -3.666 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.892 -4.881 -3.673 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.704 -6.383 -4.175 1.00 0.00 H new ATOM 506 N SER A 32 -7.627 -6.777 -6.917 1.00 0.00 N ATOM 507 CA SER A 32 -8.813 -7.625 -7.019 1.00 0.00 C ATOM 508 C SER A 32 -9.404 -7.886 -5.636 1.00 0.00 C ATOM 509 O SER A 32 -8.681 -8.150 -4.675 1.00 0.00 O ATOM 510 CB SER A 32 -8.456 -8.960 -7.673 1.00 0.00 C ATOM 511 OG SER A 32 -8.600 -8.846 -9.083 1.00 0.00 O ATOM 0 H SER A 32 -6.766 -7.207 -7.255 1.00 0.00 H new ATOM 0 HA SER A 32 -9.549 -7.106 -7.632 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.433 -9.239 -7.422 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.104 -9.749 -7.292 1.00 0.00 H new ATOM 0 HG SER A 32 -8.370 -9.700 -9.505 1.00 0.00 H new ATOM 517 N GLN A 33 -10.729 -7.802 -5.546 1.00 0.00 N ATOM 518 CA GLN A 33 -11.415 -8.021 -4.281 1.00 0.00 C ATOM 519 C GLN A 33 -11.981 -9.440 -4.205 1.00 0.00 C ATOM 520 O GLN A 33 -13.102 -9.655 -3.740 1.00 0.00 O ATOM 521 CB GLN A 33 -12.556 -7.014 -4.127 1.00 0.00 C ATOM 522 CG GLN A 33 -13.477 -7.086 -5.347 1.00 0.00 C ATOM 523 CD GLN A 33 -14.880 -6.637 -4.953 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.826 -7.423 -5.003 1.00 0.00 O ATOM 525 NE2 GLN A 33 -15.073 -5.408 -4.561 1.00 0.00 N ATOM 0 H GLN A 33 -11.344 -7.585 -6.330 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.693 -7.888 -3.476 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.121 -7.227 -3.220 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.153 -6.007 -4.023 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.091 -6.451 -6.145 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.505 -8.104 -5.735 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -14.289 -4.757 -4.520 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -16.008 -5.098 -4.296 1.00 0.00 H new ATOM 534 N LEU A 34 -11.191 -10.410 -4.659 1.00 0.00 N ATOM 535 CA LEU A 34 -11.625 -11.805 -4.627 1.00 0.00 C ATOM 536 C LEU A 34 -10.419 -12.737 -4.514 1.00 0.00 C ATOM 537 O LEU A 34 -10.292 -13.716 -5.251 1.00 0.00 O ATOM 538 CB LEU A 34 -12.437 -12.163 -5.884 1.00 0.00 C ATOM 539 CG LEU A 34 -11.927 -11.593 -7.218 1.00 0.00 C ATOM 540 CD1 LEU A 34 -12.192 -10.086 -7.277 1.00 0.00 C ATOM 541 CD2 LEU A 34 -10.424 -11.856 -7.362 1.00 0.00 C ATOM 0 H LEU A 34 -10.260 -10.260 -5.048 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.263 -11.933 -3.753 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -12.473 -13.249 -5.969 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -13.461 -11.821 -5.737 1.00 0.00 H new ATOM 0 HG LEU A 34 -12.456 -12.084 -8.035 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.828 -9.689 -8.225 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.263 -9.901 -7.194 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.674 -9.593 -6.454 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.073 -11.449 -8.310 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.891 -11.377 -6.541 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.239 -12.930 -7.338 1.00 0.00 H new ATOM 553 N CYS A 35 -9.529 -12.415 -3.578 1.00 0.00 N ATOM 554 CA CYS A 35 -8.330 -13.221 -3.370 1.00 0.00 C ATOM 555 C CYS A 35 -8.229 -13.666 -1.915 1.00 0.00 C ATOM 556 O CYS A 35 -7.133 -13.822 -1.375 1.00 0.00 O ATOM 557 CB CYS A 35 -7.080 -12.416 -3.723 1.00 0.00 C ATOM 558 SG CYS A 35 -6.743 -12.563 -5.493 1.00 0.00 S ATOM 0 H CYS A 35 -9.614 -11.610 -2.958 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.400 -14.096 -4.016 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.222 -11.369 -3.455 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.227 -12.779 -3.149 1.00 0.00 H new ATOM 563 N SER A 36 -9.384 -13.864 -1.279 1.00 0.00 N ATOM 564 CA SER A 36 -9.423 -14.286 0.126 1.00 0.00 C ATOM 565 C SER A 36 -8.979 -13.146 1.036 1.00 0.00 C ATOM 566 O SER A 36 -9.762 -12.626 1.831 1.00 0.00 O ATOM 567 CB SER A 36 -8.522 -15.502 0.369 1.00 0.00 C ATOM 568 OG SER A 36 -8.380 -16.232 -0.843 1.00 0.00 O ATOM 0 H SER A 36 -10.301 -13.741 -1.709 1.00 0.00 H new ATOM 0 HA SER A 36 -10.452 -14.561 0.356 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.545 -15.179 0.729 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.952 -16.139 1.142 1.00 0.00 H new ATOM 0 HG SER A 36 -7.803 -17.009 -0.691 1.00 0.00 H new ATOM 574 N LYS A 37 -7.715 -12.759 0.906 1.00 0.00 N ATOM 575 CA LYS A 37 -7.172 -11.673 1.718 1.00 0.00 C ATOM 576 C LYS A 37 -6.706 -10.518 0.822 1.00 0.00 C ATOM 577 O LYS A 37 -5.515 -10.383 0.541 1.00 0.00 O ATOM 578 CB LYS A 37 -5.991 -12.167 2.563 1.00 0.00 C ATOM 579 CG LYS A 37 -4.925 -12.807 1.659 1.00 0.00 C ATOM 580 CD LYS A 37 -4.717 -14.274 2.052 1.00 0.00 C ATOM 581 CE LYS A 37 -3.535 -14.382 3.019 1.00 0.00 C ATOM 582 NZ LYS A 37 -3.252 -15.818 3.299 1.00 0.00 N ATOM 0 H LYS A 37 -7.051 -13.176 0.253 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.962 -11.321 2.381 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.557 -11.335 3.117 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.338 -12.893 3.298 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.234 -12.742 0.616 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.986 -12.261 1.748 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.620 -14.668 2.519 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.529 -14.876 1.163 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.655 -13.904 2.589 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.761 -13.857 3.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.449 -15.892 3.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.091 -16.260 3.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.018 -16.305 2.411 1.00 0.00 H new ATOM 596 N PRO A 38 -7.638 -9.669 0.354 1.00 0.00 N ATOM 597 CA PRO A 38 -7.287 -8.532 -0.516 1.00 0.00 C ATOM 598 C PRO A 38 -6.778 -7.325 0.268 1.00 0.00 C ATOM 599 O PRO A 38 -6.977 -7.222 1.478 1.00 0.00 O ATOM 600 CB PRO A 38 -8.616 -8.216 -1.191 1.00 0.00 C ATOM 601 CG PRO A 38 -9.717 -8.740 -0.278 1.00 0.00 C ATOM 602 CD PRO A 38 -9.085 -9.777 0.656 1.00 0.00 C ATOM 0 HA PRO A 38 -6.476 -8.768 -1.205 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -8.723 -7.143 -1.347 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.672 -8.688 -2.172 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.159 -7.926 0.296 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.519 -9.189 -0.863 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.295 -9.557 1.703 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.464 -10.780 0.459 1.00 0.00 H new ATOM 610 N GLY A 39 -6.115 -6.415 -0.441 1.00 0.00 N ATOM 611 CA GLY A 39 -5.575 -5.215 0.190 1.00 0.00 C ATOM 612 C GLY A 39 -5.056 -4.245 -0.863 1.00 0.00 C ATOM 613 O GLY A 39 -4.676 -4.649 -1.962 1.00 0.00 O ATOM 0 H GLY A 39 -5.940 -6.484 -1.443 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -6.348 -4.732 0.788 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.769 -5.487 0.871 1.00 0.00 H new ATOM 617 N VAL A 40 -5.043 -2.960 -0.522 1.00 0.00 N ATOM 618 CA VAL A 40 -4.565 -1.947 -1.457 1.00 0.00 C ATOM 619 C VAL A 40 -3.067 -1.729 -1.287 1.00 0.00 C ATOM 620 O VAL A 40 -2.550 -1.696 -0.169 1.00 0.00 O ATOM 621 CB VAL A 40 -5.287 -0.616 -1.241 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.928 0.351 -2.368 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.799 -0.843 -1.236 1.00 0.00 C ATOM 0 H VAL A 40 -5.353 -2.599 0.380 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.772 -2.307 -2.465 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.979 -0.195 -0.284 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.443 1.299 -2.212 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.851 0.520 -2.373 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.233 -0.075 -3.324 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.309 0.108 -1.082 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.106 -1.269 -2.191 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.061 -1.530 -0.431 1.00 0.00 H new ATOM 633 N ILE A 41 -2.378 -1.576 -2.412 1.00 0.00 N ATOM 634 CA ILE A 41 -0.939 -1.356 -2.391 1.00 0.00 C ATOM 635 C ILE A 41 -0.636 0.131 -2.594 1.00 0.00 C ATOM 636 O ILE A 41 -1.199 0.780 -3.475 1.00 0.00 O ATOM 637 CB ILE A 41 -0.267 -2.199 -3.492 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.354 -3.675 -3.104 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.211 -1.817 -3.664 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.760 -4.202 -3.401 1.00 0.00 C ATOM 0 H ILE A 41 -2.791 -1.600 -3.344 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.541 -1.663 -1.424 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.783 -2.012 -4.434 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.386 -4.252 -3.659 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.125 -3.797 -2.045 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.656 -2.430 -4.448 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.285 -0.765 -3.939 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.742 -1.985 -2.727 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.820 -5.254 -3.124 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.491 -3.633 -2.826 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -1.972 -4.094 -4.465 1.00 0.00 H new ATOM 652 N PHE A 42 0.264 0.652 -1.767 1.00 0.00 N ATOM 653 CA PHE A 42 0.647 2.057 -1.858 1.00 0.00 C ATOM 654 C PHE A 42 1.824 2.218 -2.810 1.00 0.00 C ATOM 655 O PHE A 42 2.537 1.260 -3.104 1.00 0.00 O ATOM 656 CB PHE A 42 1.051 2.596 -0.484 1.00 0.00 C ATOM 657 CG PHE A 42 -0.178 3.039 0.268 1.00 0.00 C ATOM 658 CD1 PHE A 42 -0.653 4.347 0.122 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.842 2.142 1.112 1.00 0.00 C ATOM 660 CE1 PHE A 42 -1.795 4.760 0.822 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.984 2.554 1.811 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.459 3.863 1.665 1.00 0.00 C ATOM 0 H PHE A 42 0.739 0.128 -1.032 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.212 2.617 -2.229 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.576 1.825 0.080 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.740 3.432 -0.599 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.140 5.038 -0.530 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.474 1.133 1.224 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.162 5.770 0.711 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.498 1.862 2.462 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.339 4.180 2.204 1.00 0.00 H new ATOM 672 N LEU A 43 2.025 3.443 -3.282 1.00 0.00 N ATOM 673 CA LEU A 43 3.128 3.727 -4.194 1.00 0.00 C ATOM 674 C LEU A 43 3.850 4.991 -3.753 1.00 0.00 C ATOM 675 O LEU A 43 3.411 6.104 -4.043 1.00 0.00 O ATOM 676 CB LEU A 43 2.623 3.925 -5.630 1.00 0.00 C ATOM 677 CG LEU A 43 1.554 2.935 -6.117 1.00 0.00 C ATOM 678 CD1 LEU A 43 1.966 1.495 -5.778 1.00 0.00 C ATOM 679 CD2 LEU A 43 0.215 3.263 -5.450 1.00 0.00 C ATOM 0 H LEU A 43 1.445 4.249 -3.051 1.00 0.00 H new ATOM 0 HA LEU A 43 3.807 2.875 -4.171 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.219 4.934 -5.715 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.477 3.866 -6.305 1.00 0.00 H new ATOM 0 HG LEU A 43 1.454 3.023 -7.199 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.199 0.805 -6.129 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.913 1.263 -6.265 1.00 0.00 H new ATOM 0 HD13 LEU A 43 2.079 1.393 -4.699 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.545 2.561 -5.795 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.318 3.183 -4.368 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.083 4.278 -5.712 1.00 0.00 H new ATOM 691 N THR A 44 4.965 4.814 -3.049 1.00 0.00 N ATOM 692 CA THR A 44 5.731 5.960 -2.579 1.00 0.00 C ATOM 693 C THR A 44 6.271 6.751 -3.767 1.00 0.00 C ATOM 694 O THR A 44 6.234 6.286 -4.906 1.00 0.00 O ATOM 695 CB THR A 44 6.898 5.494 -1.706 1.00 0.00 C ATOM 696 OG1 THR A 44 7.692 4.557 -2.425 1.00 0.00 O ATOM 697 CG2 THR A 44 6.357 4.828 -0.441 1.00 0.00 C ATOM 0 H THR A 44 5.351 3.905 -2.796 1.00 0.00 H new ATOM 0 HA THR A 44 5.074 6.598 -1.988 1.00 0.00 H new ATOM 0 HB THR A 44 7.508 6.356 -1.435 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.377 4.505 -3.352 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.189 4.496 0.180 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.751 5.543 0.116 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.744 3.969 -0.715 1.00 0.00 H new ATOM 705 N LYS A 45 6.777 7.949 -3.491 1.00 0.00 N ATOM 706 CA LYS A 45 7.326 8.793 -4.550 1.00 0.00 C ATOM 707 C LYS A 45 8.498 8.091 -5.230 1.00 0.00 C ATOM 708 O LYS A 45 8.504 7.892 -6.445 1.00 0.00 O ATOM 709 CB LYS A 45 7.806 10.128 -3.977 1.00 0.00 C ATOM 710 CG LYS A 45 6.623 11.094 -3.868 1.00 0.00 C ATOM 711 CD LYS A 45 6.774 11.949 -2.607 1.00 0.00 C ATOM 712 CE LYS A 45 6.228 13.353 -2.873 1.00 0.00 C ATOM 713 NZ LYS A 45 5.664 13.913 -1.612 1.00 0.00 N ATOM 0 H LYS A 45 6.819 8.355 -2.556 1.00 0.00 H new ATOM 0 HA LYS A 45 6.538 8.977 -5.280 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.255 9.974 -2.996 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.579 10.554 -4.617 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.580 11.733 -4.750 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.687 10.536 -3.832 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.237 11.490 -1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.823 12.004 -2.316 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.022 13.999 -3.247 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.458 13.316 -3.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.292 14.868 -1.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.895 13.300 -1.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.411 13.962 -0.890 1.00 0.00 H new ATOM 727 N ARG A 46 9.491 7.722 -4.428 1.00 0.00 N ATOM 728 CA ARG A 46 10.673 7.043 -4.951 1.00 0.00 C ATOM 729 C ARG A 46 10.993 5.765 -4.162 1.00 0.00 C ATOM 730 O ARG A 46 11.970 5.077 -4.461 1.00 0.00 O ATOM 731 CB ARG A 46 11.881 7.972 -4.872 1.00 0.00 C ATOM 732 CG ARG A 46 12.930 7.535 -5.895 1.00 0.00 C ATOM 733 CD ARG A 46 14.284 8.144 -5.532 1.00 0.00 C ATOM 734 NE ARG A 46 14.354 9.543 -5.965 1.00 0.00 N ATOM 735 CZ ARG A 46 14.578 9.882 -7.243 1.00 0.00 C ATOM 736 NH1 ARG A 46 14.745 8.970 -8.171 1.00 0.00 N ATOM 737 NH2 ARG A 46 14.631 11.145 -7.569 1.00 0.00 N ATOM 0 H ARG A 46 9.503 7.880 -3.420 1.00 0.00 H new ATOM 0 HA ARG A 46 10.460 6.772 -5.985 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.575 9.000 -5.066 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.305 7.949 -3.868 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.002 6.448 -5.915 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.633 7.853 -6.894 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.439 8.083 -4.455 1.00 0.00 H new ATOM 0 HD3 ARG A 46 15.084 7.572 -6.002 1.00 0.00 H new ATOM 0 HE ARG A 46 14.228 10.281 -5.273 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.706 7.981 -7.927 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.914 9.250 -9.137 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.503 11.862 -6.855 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.801 11.415 -8.538 1.00 0.00 H new ATOM 751 N GLY A 47 10.183 5.454 -3.149 1.00 0.00 N ATOM 752 CA GLY A 47 10.421 4.268 -2.340 1.00 0.00 C ATOM 753 C GLY A 47 10.036 2.997 -3.088 1.00 0.00 C ATOM 754 O GLY A 47 10.673 2.615 -4.070 1.00 0.00 O ATOM 0 H GLY A 47 9.367 6.002 -2.875 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.473 4.222 -2.060 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.848 4.336 -1.415 1.00 0.00 H new ATOM 758 N ARG A 48 8.989 2.341 -2.599 1.00 0.00 N ATOM 759 CA ARG A 48 8.522 1.099 -3.213 1.00 0.00 C ATOM 760 C ARG A 48 7.028 0.901 -2.955 1.00 0.00 C ATOM 761 O ARG A 48 6.350 1.785 -2.432 1.00 0.00 O ATOM 762 CB ARG A 48 9.301 -0.094 -2.641 1.00 0.00 C ATOM 763 CG ARG A 48 10.400 -0.510 -3.622 1.00 0.00 C ATOM 764 CD ARG A 48 11.119 -1.751 -3.087 1.00 0.00 C ATOM 765 NE ARG A 48 12.451 -1.875 -3.685 1.00 0.00 N ATOM 766 CZ ARG A 48 12.633 -2.338 -4.930 1.00 0.00 C ATOM 767 NH1 ARG A 48 11.618 -2.704 -5.675 1.00 0.00 N ATOM 768 NH2 ARG A 48 13.844 -2.426 -5.410 1.00 0.00 N ATOM 0 H ARG A 48 8.451 2.643 -1.787 1.00 0.00 H new ATOM 0 HA ARG A 48 8.690 1.163 -4.288 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.740 0.173 -1.680 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.625 -0.930 -2.461 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.968 -0.720 -4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.111 0.306 -3.756 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.206 -1.688 -2.002 1.00 0.00 H new ATOM 0 HD3 ARG A 48 10.531 -2.642 -3.308 1.00 0.00 H new ATOM 0 HE ARG A 48 13.266 -1.600 -3.136 1.00 0.00 H new ATOM 0 HH11 ARG A 48 10.668 -2.639 -5.310 1.00 0.00 H new ATOM 0 HH12 ARG A 48 11.779 -3.054 -6.620 1.00 0.00 H new ATOM 0 HH21 ARG A 48 14.641 -2.144 -4.839 1.00 0.00 H new ATOM 0 HH22 ARG A 48 13.993 -2.777 -6.356 1.00 0.00 H new ATOM 782 N GLN A 49 6.529 -0.279 -3.320 1.00 0.00 N ATOM 783 CA GLN A 49 5.120 -0.600 -3.114 1.00 0.00 C ATOM 784 C GLN A 49 4.924 -1.230 -1.737 1.00 0.00 C ATOM 785 O GLN A 49 5.850 -1.811 -1.171 1.00 0.00 O ATOM 786 CB GLN A 49 4.631 -1.580 -4.183 1.00 0.00 C ATOM 787 CG GLN A 49 4.079 -0.801 -5.380 1.00 0.00 C ATOM 788 CD GLN A 49 4.423 -1.536 -6.671 1.00 0.00 C ATOM 789 OE1 GLN A 49 4.209 -2.742 -6.783 1.00 0.00 O ATOM 790 NE2 GLN A 49 4.949 -0.872 -7.665 1.00 0.00 N ATOM 0 H GLN A 49 7.075 -1.022 -3.756 1.00 0.00 H new ATOM 0 HA GLN A 49 4.546 0.324 -3.183 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.450 -2.224 -4.502 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.858 -2.228 -3.770 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.998 -0.692 -5.289 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.500 0.204 -5.398 1.00 0.00 H new ATOM 0 HE21 GLN A 49 5.127 0.128 -7.573 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.182 -1.354 -8.533 1.00 0.00 H new ATOM 799 N VAL A 50 3.712 -1.107 -1.199 1.00 0.00 N ATOM 800 CA VAL A 50 3.421 -1.671 0.119 1.00 0.00 C ATOM 801 C VAL A 50 1.947 -2.044 0.242 1.00 0.00 C ATOM 802 O VAL A 50 1.062 -1.219 0.022 1.00 0.00 O ATOM 803 CB VAL A 50 3.759 -0.660 1.221 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.599 -1.310 2.597 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.204 -0.191 1.062 1.00 0.00 C ATOM 0 H VAL A 50 2.928 -0.631 -1.645 1.00 0.00 H new ATOM 0 HA VAL A 50 4.033 -2.566 0.233 1.00 0.00 H new ATOM 0 HB VAL A 50 3.081 0.189 1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.841 -0.584 3.373 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.570 -1.646 2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.272 -2.164 2.676 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.442 0.528 1.846 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.875 -1.047 1.138 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.328 0.281 0.088 1.00 0.00 H new ATOM 815 N CYS A 51 1.700 -3.293 0.629 1.00 0.00 N ATOM 816 CA CYS A 51 0.333 -3.767 0.818 1.00 0.00 C ATOM 817 C CYS A 51 -0.215 -3.206 2.125 1.00 0.00 C ATOM 818 O CYS A 51 0.474 -3.210 3.146 1.00 0.00 O ATOM 819 CB CYS A 51 0.300 -5.295 0.885 1.00 0.00 C ATOM 820 SG CYS A 51 0.640 -5.982 -0.755 1.00 0.00 S ATOM 0 H CYS A 51 2.422 -3.989 0.816 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.273 -3.433 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.039 -5.654 1.601 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.675 -5.633 1.237 1.00 0.00 H new ATOM 825 N ALA A 52 -1.451 -2.711 2.094 1.00 0.00 N ATOM 826 CA ALA A 52 -2.042 -2.143 3.301 1.00 0.00 C ATOM 827 C ALA A 52 -3.556 -2.315 3.317 1.00 0.00 C ATOM 828 O ALA A 52 -4.252 -1.920 2.382 1.00 0.00 O ATOM 829 CB ALA A 52 -1.714 -0.655 3.400 1.00 0.00 C ATOM 0 H ALA A 52 -2.049 -2.691 1.268 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.619 -2.677 4.152 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.161 -0.243 4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.633 -0.522 3.437 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.114 -0.136 2.529 1.00 0.00 H new ATOM 835 N ASP A 53 -4.055 -2.891 4.408 1.00 0.00 N ATOM 836 CA ASP A 53 -5.494 -3.092 4.558 1.00 0.00 C ATOM 837 C ASP A 53 -6.150 -1.782 4.985 1.00 0.00 C ATOM 838 O ASP A 53 -5.793 -1.201 6.010 1.00 0.00 O ATOM 839 CB ASP A 53 -5.784 -4.169 5.613 1.00 0.00 C ATOM 840 CG ASP A 53 -6.101 -5.494 4.926 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.750 -5.463 3.894 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.692 -6.520 5.444 1.00 0.00 O ATOM 0 H ASP A 53 -3.493 -3.223 5.192 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.900 -3.418 3.600 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.923 -4.287 6.271 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.623 -3.863 6.237 1.00 0.00 H new ATOM 847 N LYS A 54 -7.112 -1.323 4.188 1.00 0.00 N ATOM 848 CA LYS A 54 -7.810 -0.073 4.493 1.00 0.00 C ATOM 849 C LYS A 54 -8.452 -0.127 5.881 1.00 0.00 C ATOM 850 O LYS A 54 -8.660 0.903 6.520 1.00 0.00 O ATOM 851 CB LYS A 54 -8.897 0.202 3.451 1.00 0.00 C ATOM 852 CG LYS A 54 -9.804 -1.028 3.307 1.00 0.00 C ATOM 853 CD LYS A 54 -9.451 -1.782 2.020 1.00 0.00 C ATOM 854 CE LYS A 54 -10.406 -1.363 0.900 1.00 0.00 C ATOM 855 NZ LYS A 54 -10.250 -2.287 -0.258 1.00 0.00 N ATOM 0 H LYS A 54 -7.424 -1.789 3.336 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.072 0.729 4.473 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.488 1.068 3.749 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -8.440 0.443 2.491 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.683 -1.684 4.169 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.849 -0.720 3.285 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.422 -1.569 1.732 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -9.519 -2.857 2.186 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.435 -1.383 1.259 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.196 -0.339 0.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -10.899 -2.002 -1.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -9.270 -2.246 -0.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.472 -3.258 0.041 1.00 0.00 H new ATOM 869 N SER A 55 -8.761 -1.340 6.341 1.00 0.00 N ATOM 870 CA SER A 55 -9.375 -1.515 7.656 1.00 0.00 C ATOM 871 C SER A 55 -8.492 -0.918 8.754 1.00 0.00 C ATOM 872 O SER A 55 -8.979 -0.532 9.815 1.00 0.00 O ATOM 873 CB SER A 55 -9.597 -3.000 7.946 1.00 0.00 C ATOM 874 OG SER A 55 -8.611 -3.764 7.265 1.00 0.00 O ATOM 0 H SER A 55 -8.598 -2.207 5.828 1.00 0.00 H new ATOM 0 HA SER A 55 -10.334 -0.996 7.647 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.540 -3.185 9.019 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.594 -3.300 7.623 1.00 0.00 H new ATOM 0 HG SER A 55 -8.749 -4.716 7.450 1.00 0.00 H new ATOM 880 N LYS A 56 -7.186 -0.846 8.486 1.00 0.00 N ATOM 881 CA LYS A 56 -6.246 -0.291 9.461 1.00 0.00 C ATOM 882 C LYS A 56 -6.619 1.149 9.805 1.00 0.00 C ATOM 883 O LYS A 56 -7.658 1.653 9.379 1.00 0.00 O ATOM 884 CB LYS A 56 -4.821 -0.318 8.901 1.00 0.00 C ATOM 885 CG LYS A 56 -4.450 -1.752 8.516 1.00 0.00 C ATOM 886 CD LYS A 56 -3.721 -2.423 9.682 1.00 0.00 C ATOM 887 CE LYS A 56 -3.807 -3.942 9.532 1.00 0.00 C ATOM 888 NZ LYS A 56 -2.615 -4.435 8.783 1.00 0.00 N ATOM 0 H LYS A 56 -6.760 -1.161 7.614 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.295 -0.902 10.363 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.749 0.334 8.030 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.120 0.063 9.643 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -5.348 -2.315 8.263 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.815 -1.749 7.630 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.678 -2.108 9.702 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.166 -2.115 10.628 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.854 -4.413 10.514 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -4.720 -4.215 9.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.672 -5.468 8.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.590 -3.994 7.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.750 -4.186 9.304 1.00 0.00 H new ATOM 902 N ASP A 57 -5.764 1.803 10.587 1.00 0.00 N ATOM 903 CA ASP A 57 -6.022 3.184 10.987 1.00 0.00 C ATOM 904 C ASP A 57 -5.129 4.147 10.213 1.00 0.00 C ATOM 905 O ASP A 57 -5.611 5.082 9.575 1.00 0.00 O ATOM 906 CB ASP A 57 -5.768 3.363 12.484 1.00 0.00 C ATOM 907 CG ASP A 57 -6.774 2.533 13.274 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.925 2.931 13.331 1.00 0.00 O ATOM 909 OD2 ASP A 57 -6.378 1.511 13.811 1.00 0.00 O ATOM 0 H ASP A 57 -4.898 1.406 10.952 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.066 3.405 10.765 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.752 3.054 12.731 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.856 4.415 12.755 1.00 0.00 H new ATOM 914 N TRP A 58 -3.820 3.915 10.277 1.00 0.00 N ATOM 915 CA TRP A 58 -2.881 4.783 9.574 1.00 0.00 C ATOM 916 C TRP A 58 -3.085 4.686 8.065 1.00 0.00 C ATOM 917 O TRP A 58 -2.841 5.644 7.331 1.00 0.00 O ATOM 918 CB TRP A 58 -1.430 4.431 9.925 1.00 0.00 C ATOM 919 CG TRP A 58 -1.121 3.008 9.569 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.346 1.939 10.367 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.515 2.487 8.350 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.910 0.796 9.718 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.392 1.082 8.469 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.063 3.093 7.167 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.163 0.307 7.444 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.494 2.319 6.136 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.608 0.930 6.275 1.00 0.00 C ATOM 0 H TRP A 58 -3.392 3.149 10.798 1.00 0.00 H new ATOM 0 HA TRP A 58 -3.076 5.806 9.895 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.751 5.098 9.393 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.262 4.588 10.990 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.793 1.972 11.350 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.965 -0.143 10.114 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.144 4.163 7.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.247 -0.764 7.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.836 2.798 5.231 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.040 0.341 5.479 1.00 0.00 H new ATOM 938 N VAL A 59 -3.550 3.527 7.612 1.00 0.00 N ATOM 939 CA VAL A 59 -3.799 3.330 6.190 1.00 0.00 C ATOM 940 C VAL A 59 -5.046 4.102 5.777 1.00 0.00 C ATOM 941 O VAL A 59 -5.074 4.757 4.736 1.00 0.00 O ATOM 942 CB VAL A 59 -3.993 1.842 5.881 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.180 1.640 4.374 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.756 1.074 6.350 1.00 0.00 C ATOM 0 H VAL A 59 -3.760 2.720 8.200 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.938 3.696 5.630 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.879 1.475 6.399 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.317 0.579 4.163 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.057 2.193 4.039 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.298 2.004 3.846 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.883 0.013 6.135 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.876 1.447 5.827 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.626 1.214 7.423 1.00 0.00 H new ATOM 954 N LYS A 60 -6.077 4.020 6.614 1.00 0.00 N ATOM 955 CA LYS A 60 -7.335 4.712 6.340 1.00 0.00 C ATOM 956 C LYS A 60 -7.101 6.207 6.137 1.00 0.00 C ATOM 957 O LYS A 60 -7.774 6.851 5.333 1.00 0.00 O ATOM 958 CB LYS A 60 -8.312 4.514 7.500 1.00 0.00 C ATOM 959 CG LYS A 60 -9.738 4.795 7.022 1.00 0.00 C ATOM 960 CD LYS A 60 -10.599 5.227 8.211 1.00 0.00 C ATOM 961 CE LYS A 60 -12.041 5.442 7.746 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.834 6.049 8.852 1.00 0.00 N ATOM 0 H LYS A 60 -6.068 3.485 7.482 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.756 4.290 5.428 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.239 3.495 7.881 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -8.055 5.181 8.323 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.731 5.576 6.262 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.160 3.903 6.559 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.567 4.467 8.992 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.205 6.146 8.644 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.059 6.092 6.872 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.483 4.492 7.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.814 6.195 8.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.826 5.413 9.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.416 6.963 9.118 1.00 0.00 H new ATOM 976 N LYS A 61 -6.134 6.749 6.870 1.00 0.00 N ATOM 977 CA LYS A 61 -5.818 8.168 6.754 1.00 0.00 C ATOM 978 C LYS A 61 -5.128 8.446 5.424 1.00 0.00 C ATOM 979 O LYS A 61 -5.403 9.449 4.765 1.00 0.00 O ATOM 980 CB LYS A 61 -4.904 8.613 7.897 1.00 0.00 C ATOM 981 CG LYS A 61 -5.743 8.867 9.152 1.00 0.00 C ATOM 982 CD LYS A 61 -4.899 9.612 10.188 1.00 0.00 C ATOM 983 CE LYS A 61 -5.691 9.746 11.490 1.00 0.00 C ATOM 984 NZ LYS A 61 -6.543 10.967 11.430 1.00 0.00 N ATOM 0 H LYS A 61 -5.563 6.236 7.542 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.752 8.728 6.806 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.154 7.847 8.097 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -4.367 9.519 7.616 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.627 9.452 8.899 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.094 7.921 9.565 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.969 9.074 10.370 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -4.629 10.598 9.811 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.312 8.863 11.643 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.009 9.807 12.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.082 11.058 12.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.940 11.805 11.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.203 10.891 10.630 1.00 0.00 H new ATOM 998 N LEU A 62 -4.233 7.545 5.032 1.00 0.00 N ATOM 999 CA LEU A 62 -3.515 7.703 3.771 1.00 0.00 C ATOM 1000 C LEU A 62 -4.478 7.571 2.603 1.00 0.00 C ATOM 1001 O LEU A 62 -4.433 8.347 1.648 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.427 6.642 3.631 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.282 6.750 4.637 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.745 5.354 4.945 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.162 7.610 4.045 1.00 0.00 C ATOM 0 H LEU A 62 -3.989 6.708 5.561 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.057 8.692 3.767 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.886 5.658 3.731 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.012 6.700 2.625 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.645 7.211 5.555 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.072 5.429 5.663 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.543 4.742 5.366 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.380 4.894 4.027 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.655 7.687 4.762 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.203 7.150 3.127 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.546 8.606 3.824 1.00 0.00 H new ATOM 1017 N MET A 63 -5.356 6.575 2.691 1.00 0.00 N ATOM 1018 CA MET A 63 -6.340 6.342 1.634 1.00 0.00 C ATOM 1019 C MET A 63 -7.204 7.583 1.427 1.00 0.00 C ATOM 1020 O MET A 63 -7.498 7.974 0.299 1.00 0.00 O ATOM 1021 CB MET A 63 -7.250 5.164 1.990 1.00 0.00 C ATOM 1022 CG MET A 63 -6.436 3.866 2.045 1.00 0.00 C ATOM 1023 SD MET A 63 -5.780 3.472 0.405 1.00 0.00 S ATOM 1024 CE MET A 63 -7.279 2.719 -0.274 1.00 0.00 C ATOM 0 H MET A 63 -5.408 5.922 3.473 1.00 0.00 H new ATOM 0 HA MET A 63 -5.795 6.115 0.718 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.729 5.343 2.953 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.045 5.072 1.250 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.617 3.971 2.757 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.064 3.049 2.400 1.00 0.00 H new ATOM 0 HE1 MET A 63 -7.030 2.166 -1.180 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.709 2.038 0.460 1.00 0.00 H new ATOM 0 HE3 MET A 63 -8.002 3.499 -0.512 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.600 8.194 2.537 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.428 9.396 2.480 1.00 0.00 C ATOM 1036 C GLN A 64 -7.571 10.619 2.161 1.00 0.00 C ATOM 1037 O GLN A 64 -8.022 11.559 1.507 1.00 0.00 O ATOM 1038 CB GLN A 64 -9.143 9.618 3.814 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.513 8.939 3.778 1.00 0.00 C ATOM 1040 CD GLN A 64 -11.572 9.950 3.350 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -11.694 11.021 3.943 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -12.355 9.669 2.345 1.00 0.00 N ATOM 0 H GLN A 64 -7.365 7.882 3.479 1.00 0.00 H new ATOM 0 HA GLN A 64 -9.169 9.258 1.693 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.546 9.213 4.631 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -9.259 10.685 4.003 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.496 8.099 3.084 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.757 8.536 4.761 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.254 8.781 1.853 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -13.068 10.337 2.051 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.328 10.596 2.635 1.00 0.00 N ATOM 1052 CA GLN A 65 -5.409 11.707 2.402 1.00 0.00 C ATOM 1053 C GLN A 65 -4.980 11.751 0.939 1.00 0.00 C ATOM 1054 O GLN A 65 -4.853 12.822 0.346 1.00 0.00 O ATOM 1055 CB GLN A 65 -4.164 11.565 3.281 1.00 0.00 C ATOM 1056 CG GLN A 65 -4.415 12.235 4.638 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.149 12.953 5.097 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.457 12.487 6.002 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -2.802 14.071 4.521 1.00 0.00 N ATOM 0 H GLN A 65 -5.936 9.827 3.178 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.930 12.630 2.654 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.925 10.511 3.423 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -3.306 12.024 2.790 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -5.239 12.944 4.558 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.709 11.488 5.375 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -3.375 14.458 3.771 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.958 14.558 4.821 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.765 10.573 0.363 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.357 10.481 -1.034 1.00 0.00 C ATOM 1070 C LEU A 66 -5.560 10.113 -1.902 1.00 0.00 C ATOM 1071 O LEU A 66 -6.465 9.417 -1.443 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.273 9.418 -1.206 1.00 0.00 C ATOM 1073 CG LEU A 66 -2.087 9.537 -0.244 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.173 8.321 -0.404 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.301 10.811 -0.562 1.00 0.00 C ATOM 0 H LEU A 66 -4.865 9.676 0.837 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.961 11.449 -1.342 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.727 8.435 -1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.898 9.466 -2.228 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.454 9.581 0.781 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.330 8.407 0.281 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.732 7.413 -0.178 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.805 8.275 -1.429 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.456 10.898 0.122 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.935 10.766 -1.588 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.951 11.678 -0.447 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.597 10.562 -3.165 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.723 10.242 -4.055 1.00 0.00 C ATOM 1089 C PRO A 67 -6.640 8.806 -4.583 1.00 0.00 C ATOM 1090 O PRO A 67 -7.227 7.894 -3.998 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.576 11.284 -5.163 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.115 11.721 -5.167 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.540 11.397 -3.785 1.00 0.00 C ATOM 0 HA PRO A 67 -7.695 10.282 -3.562 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.856 10.863 -6.129 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.233 12.135 -4.983 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.560 11.199 -5.946 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -5.033 12.787 -5.377 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.594 10.860 -3.858 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.350 12.301 -3.206 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.892 8.598 -5.674 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.737 7.257 -6.240 1.00 0.00 C ATOM 1103 C VAL A 68 -4.890 7.333 -7.520 1.00 0.00 C ATOM 1104 O VAL A 68 -5.046 8.245 -8.331 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.136 6.599 -6.492 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.509 6.523 -7.985 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.135 5.184 -5.906 1.00 0.00 C ATOM 0 H VAL A 68 -5.392 9.332 -6.175 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.213 6.618 -5.529 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.880 7.230 -6.006 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.489 6.057 -8.092 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.537 7.529 -8.405 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.765 5.929 -8.516 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.106 4.719 -6.077 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.358 4.591 -6.388 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.940 5.234 -4.835 1.00 0.00 H new ATOM 1117 N THR A 69 -3.996 6.363 -7.684 1.00 0.00 N ATOM 1118 CA THR A 69 -3.135 6.330 -8.862 1.00 0.00 C ATOM 1119 C THR A 69 -3.716 5.401 -9.922 1.00 0.00 C ATOM 1120 O THR A 69 -4.393 4.423 -9.607 1.00 0.00 O ATOM 1121 CB THR A 69 -1.732 5.844 -8.488 1.00 0.00 C ATOM 1122 OG1 THR A 69 -0.956 5.690 -9.668 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.832 4.503 -7.761 1.00 0.00 C ATOM 0 H THR A 69 -3.849 5.598 -7.025 1.00 0.00 H new ATOM 0 HA THR A 69 -3.074 7.343 -9.261 1.00 0.00 H new ATOM 0 HB THR A 69 -1.256 6.574 -7.833 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.057 5.381 -9.430 1.00 0.00 H new ATOM 0 HG21 THR A 69 -0.833 4.158 -7.495 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.427 4.623 -6.856 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.307 3.770 -8.413 1.00 0.00 H new