USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 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 Single : A 15 TYR OH : rot 6:sc= -1.27 USER MOD Single : A 16 GLN : amide:sc= -3.98 K(o=-4,f=-6.5!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.97 X(o=-2,f=-2.1) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.595 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -75:sc= -0.49 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 USER MOD Single : A 37 LYS NZ :NH3+ 139:sc= 0.0463 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -39:sc= -3.3 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=-0.017) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 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+ -131:sc= -0.609 (180deg=-2.18!) USER MOD Single : A 63 MET CE :methyl -161:sc= -6.6! (180deg=-8.49!) USER MOD Single : A 64 GLN : amide:sc= -0.0122 K(o=-0.012,f=-0.86) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 69 THR OG1 : rot 120:sc= -1.49 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.115 -9.900 -4.749 1.00 0.00 N ATOM 164 CA CYS A 11 -3.100 -9.548 -3.729 1.00 0.00 C ATOM 165 C CYS A 11 -2.458 -9.461 -2.340 1.00 0.00 C ATOM 166 O CYS A 11 -3.039 -8.878 -1.425 1.00 0.00 O ATOM 167 CB CYS A 11 -4.222 -10.586 -3.693 1.00 0.00 C ATOM 168 SG CYS A 11 -5.356 -10.293 -5.073 1.00 0.00 S ATOM 0 HA CYS A 11 -3.507 -8.571 -3.991 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.805 -11.591 -3.758 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.759 -10.524 -2.747 1.00 0.00 H new ATOM 173 N CYS A 12 -1.257 -10.053 -2.195 1.00 0.00 N ATOM 174 CA CYS A 12 -0.509 -10.059 -0.919 1.00 0.00 C ATOM 175 C CYS A 12 -1.427 -10.205 0.302 1.00 0.00 C ATOM 176 O CYS A 12 -2.000 -9.234 0.795 1.00 0.00 O ATOM 177 CB CYS A 12 0.353 -8.793 -0.767 1.00 0.00 C ATOM 178 SG CYS A 12 -0.660 -7.298 -0.910 1.00 0.00 S ATOM 0 H CYS A 12 -0.778 -10.539 -2.954 1.00 0.00 H new ATOM 0 HA CYS A 12 0.141 -10.933 -0.957 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.856 -8.805 0.200 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.131 -8.784 -1.531 1.00 0.00 H new ATOM 183 N LEU A 13 -1.549 -11.441 0.784 1.00 0.00 N ATOM 184 CA LEU A 13 -2.389 -11.720 1.948 1.00 0.00 C ATOM 185 C LEU A 13 -1.911 -10.923 3.160 1.00 0.00 C ATOM 186 O LEU A 13 -2.703 -10.547 4.024 1.00 0.00 O ATOM 187 CB LEU A 13 -2.353 -13.211 2.287 1.00 0.00 C ATOM 188 CG LEU A 13 -3.206 -14.105 1.384 1.00 0.00 C ATOM 189 CD1 LEU A 13 -4.653 -13.606 1.389 1.00 0.00 C ATOM 190 CD2 LEU A 13 -2.658 -14.057 -0.044 1.00 0.00 C ATOM 0 H LEU A 13 -1.082 -12.258 0.391 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.410 -11.426 1.702 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.319 -13.553 2.239 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.684 -13.341 3.317 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.173 -15.130 1.754 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.260 -14.243 0.746 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -5.045 -13.638 2.405 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.686 -12.581 1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.265 -14.693 -0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.691 -13.032 -0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.627 -14.412 -0.050 1.00 0.00 H new ATOM 202 N GLY A 14 -0.606 -10.671 3.213 1.00 0.00 N ATOM 203 CA GLY A 14 -0.030 -9.917 4.324 1.00 0.00 C ATOM 204 C GLY A 14 0.018 -8.428 3.997 1.00 0.00 C ATOM 205 O GLY A 14 -0.038 -8.031 2.833 1.00 0.00 O ATOM 0 H GLY A 14 0.067 -10.974 2.509 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.622 -10.078 5.225 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.976 -10.281 4.534 1.00 0.00 H new ATOM 209 N TYR A 15 0.122 -7.609 5.039 1.00 0.00 N ATOM 210 CA TYR A 15 0.176 -6.161 4.855 1.00 0.00 C ATOM 211 C TYR A 15 1.288 -5.558 5.707 1.00 0.00 C ATOM 212 O TYR A 15 1.949 -6.257 6.476 1.00 0.00 O ATOM 213 CB TYR A 15 -1.156 -5.523 5.250 1.00 0.00 C ATOM 214 CG TYR A 15 -2.248 -6.038 4.344 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.732 -7.342 4.501 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.777 -5.211 3.345 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.744 -7.819 3.659 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.788 -5.688 2.504 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.272 -6.993 2.661 1.00 0.00 C ATOM 220 OH TYR A 15 -5.271 -7.463 1.833 1.00 0.00 O ATOM 0 H TYR A 15 0.170 -7.918 6.010 1.00 0.00 H new ATOM 0 HA TYR A 15 0.376 -5.962 3.802 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.390 -5.757 6.289 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.088 -4.438 5.175 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.325 -7.980 5.271 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.404 -4.205 3.224 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.117 -8.825 3.780 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.195 -5.050 1.734 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.554 -8.352 2.134 1.00 0.00 H new ATOM 230 N GLN A 16 1.490 -4.251 5.561 1.00 0.00 N ATOM 231 CA GLN A 16 2.529 -3.561 6.323 1.00 0.00 C ATOM 232 C GLN A 16 2.256 -3.667 7.819 1.00 0.00 C ATOM 233 O GLN A 16 1.139 -3.431 8.280 1.00 0.00 O ATOM 234 CB GLN A 16 2.590 -2.078 5.948 1.00 0.00 C ATOM 235 CG GLN A 16 3.940 -1.497 6.377 1.00 0.00 C ATOM 236 CD GLN A 16 5.052 -2.058 5.495 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.396 -1.472 4.469 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.643 -3.170 5.838 1.00 0.00 N ATOM 0 H GLN A 16 0.956 -3.654 4.930 1.00 0.00 H new ATOM 0 HA GLN A 16 3.479 -4.038 6.083 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.456 -1.958 4.873 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.778 -1.536 6.433 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.918 -0.410 6.302 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.135 -1.740 7.421 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.359 -3.657 6.688 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.389 -3.552 5.256 1.00 0.00 H new ATOM 247 N LYS A 17 3.294 -4.013 8.574 1.00 0.00 N ATOM 248 CA LYS A 17 3.161 -4.132 10.021 1.00 0.00 C ATOM 249 C LYS A 17 3.739 -2.894 10.700 1.00 0.00 C ATOM 250 O LYS A 17 4.282 -2.966 11.803 1.00 0.00 O ATOM 251 CB LYS A 17 3.893 -5.374 10.531 1.00 0.00 C ATOM 252 CG LYS A 17 3.172 -5.923 11.764 1.00 0.00 C ATOM 253 CD LYS A 17 4.176 -6.646 12.663 1.00 0.00 C ATOM 254 CE LYS A 17 4.210 -8.131 12.298 1.00 0.00 C ATOM 255 NZ LYS A 17 4.506 -8.936 13.516 1.00 0.00 N ATOM 0 H LYS A 17 4.226 -4.214 8.213 1.00 0.00 H new ATOM 0 HA LYS A 17 2.101 -4.222 10.260 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.930 -6.134 9.750 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.924 -5.124 10.781 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.697 -5.110 12.312 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.380 -6.608 11.460 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.167 -6.209 12.544 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.897 -6.524 13.710 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.253 -8.434 11.873 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.969 -8.312 11.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.529 -9.946 13.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.429 -8.653 13.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.767 -8.772 14.229 1.00 0.00 H new ATOM 269 N ARG A 18 3.614 -1.756 10.022 1.00 0.00 N ATOM 270 CA ARG A 18 4.122 -0.496 10.553 1.00 0.00 C ATOM 271 C ARG A 18 3.549 0.677 9.751 1.00 0.00 C ATOM 272 O ARG A 18 3.276 0.538 8.559 1.00 0.00 O ATOM 273 CB ARG A 18 5.651 -0.456 10.477 1.00 0.00 C ATOM 274 CG ARG A 18 6.103 -0.713 9.035 1.00 0.00 C ATOM 275 CD ARG A 18 6.450 -2.193 8.860 1.00 0.00 C ATOM 276 NE ARG A 18 7.457 -2.608 9.841 1.00 0.00 N ATOM 277 CZ ARG A 18 8.740 -2.230 9.749 1.00 0.00 C ATOM 278 NH1 ARG A 18 9.156 -1.466 8.767 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.592 -2.632 10.652 1.00 0.00 N ATOM 0 H ARG A 18 3.167 -1.681 9.108 1.00 0.00 H new ATOM 0 HA ARG A 18 3.815 -0.416 11.596 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.016 0.513 10.816 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.078 -1.207 11.142 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.312 -0.430 8.340 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.970 -0.096 8.800 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.551 -2.799 8.976 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.824 -2.367 7.851 1.00 0.00 H new ATOM 0 HE ARG A 18 7.172 -3.204 10.619 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.499 -1.148 8.055 1.00 0.00 H new ATOM 0 HH12 ARG A 18 10.137 -1.190 8.716 1.00 0.00 H new ATOM 0 HH21 ARG A 18 9.280 -3.228 11.418 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.570 -2.350 10.591 1.00 0.00 H new ATOM 293 N PRO A 19 3.350 1.844 10.385 1.00 0.00 N ATOM 294 CA PRO A 19 2.796 3.019 9.691 1.00 0.00 C ATOM 295 C PRO A 19 3.847 3.807 8.912 1.00 0.00 C ATOM 296 O PRO A 19 4.876 4.209 9.456 1.00 0.00 O ATOM 297 CB PRO A 19 2.237 3.842 10.844 1.00 0.00 C ATOM 298 CG PRO A 19 2.990 3.423 12.102 1.00 0.00 C ATOM 299 CD PRO A 19 3.656 2.073 11.816 1.00 0.00 C ATOM 0 HA PRO A 19 2.061 2.746 8.934 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.367 4.908 10.655 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.167 3.667 10.959 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.738 4.170 12.367 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.307 3.341 12.948 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.730 2.107 11.998 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.250 1.282 12.447 1.00 0.00 H new ATOM 307 N LEU A 20 3.568 4.023 7.628 1.00 0.00 N ATOM 308 CA LEU A 20 4.488 4.768 6.768 1.00 0.00 C ATOM 309 C LEU A 20 4.073 6.243 6.706 1.00 0.00 C ATOM 310 O LEU A 20 2.889 6.560 6.811 1.00 0.00 O ATOM 311 CB LEU A 20 4.495 4.195 5.341 1.00 0.00 C ATOM 312 CG LEU A 20 4.142 2.708 5.214 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.377 2.248 3.774 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.021 1.887 6.161 1.00 0.00 C ATOM 0 H LEU A 20 2.721 3.697 7.163 1.00 0.00 H new ATOM 0 HA LEU A 20 5.488 4.679 7.193 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.792 4.768 4.737 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.485 4.351 4.912 1.00 0.00 H new ATOM 0 HG LEU A 20 3.094 2.563 5.476 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.126 1.191 3.684 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.748 2.829 3.099 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.424 2.396 3.511 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.768 0.831 6.069 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.070 2.033 5.902 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.852 2.212 7.188 1.00 0.00 H new ATOM 326 N PRO A 21 5.035 7.167 6.534 1.00 0.00 N ATOM 327 CA PRO A 21 4.724 8.605 6.463 1.00 0.00 C ATOM 328 C PRO A 21 4.296 9.046 5.066 1.00 0.00 C ATOM 329 O PRO A 21 4.951 8.738 4.071 1.00 0.00 O ATOM 330 CB PRO A 21 6.055 9.244 6.838 1.00 0.00 C ATOM 331 CG PRO A 21 7.146 8.226 6.515 1.00 0.00 C ATOM 332 CD PRO A 21 6.476 6.851 6.405 1.00 0.00 C ATOM 0 HA PRO A 21 3.890 8.883 7.107 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.211 10.167 6.279 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.073 9.506 7.896 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.647 8.484 5.582 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.908 8.220 7.295 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.699 6.369 5.453 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.812 6.175 7.191 1.00 0.00 H new ATOM 340 N GLN A 22 3.195 9.789 5.008 1.00 0.00 N ATOM 341 CA GLN A 22 2.689 10.292 3.733 1.00 0.00 C ATOM 342 C GLN A 22 3.582 11.419 3.189 1.00 0.00 C ATOM 343 O GLN A 22 3.416 11.862 2.052 1.00 0.00 O ATOM 344 CB GLN A 22 1.267 10.826 3.907 1.00 0.00 C ATOM 345 CG GLN A 22 0.582 10.928 2.542 1.00 0.00 C ATOM 346 CD GLN A 22 0.718 12.350 2.005 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.167 12.555 0.877 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.353 13.355 2.754 1.00 0.00 N ATOM 0 H GLN A 22 2.639 10.055 5.821 1.00 0.00 H new ATOM 0 HA GLN A 22 2.692 9.464 3.024 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.698 10.166 4.561 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.292 11.805 4.386 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.031 10.221 1.845 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.471 10.662 2.632 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.019 13.186 3.689 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.440 14.309 2.405 1.00 0.00 H new ATOM 357 N VAL A 23 4.527 11.883 4.015 1.00 0.00 N ATOM 358 CA VAL A 23 5.434 12.959 3.621 1.00 0.00 C ATOM 359 C VAL A 23 6.153 12.645 2.300 1.00 0.00 C ATOM 360 O VAL A 23 6.624 13.552 1.613 1.00 0.00 O ATOM 361 CB VAL A 23 6.470 13.183 4.736 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.323 11.924 4.921 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.378 14.361 4.381 1.00 0.00 C ATOM 0 H VAL A 23 4.681 11.528 4.959 1.00 0.00 H new ATOM 0 HA VAL A 23 4.843 13.862 3.468 1.00 0.00 H new ATOM 0 HB VAL A 23 5.941 13.402 5.663 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.053 12.092 5.712 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.681 11.086 5.192 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.843 11.697 3.990 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.108 14.511 5.177 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.898 14.151 3.447 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.776 15.263 4.266 1.00 0.00 H new ATOM 373 N LEU A 24 6.245 11.362 1.954 1.00 0.00 N ATOM 374 CA LEU A 24 6.928 10.976 0.715 1.00 0.00 C ATOM 375 C LEU A 24 6.094 10.011 -0.139 1.00 0.00 C ATOM 376 O LEU A 24 6.538 9.583 -1.204 1.00 0.00 O ATOM 377 CB LEU A 24 8.300 10.345 1.031 1.00 0.00 C ATOM 378 CG LEU A 24 8.317 8.870 1.485 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.166 8.587 2.456 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.193 7.955 0.265 1.00 0.00 C ATOM 0 H LEU A 24 5.866 10.587 2.498 1.00 0.00 H new ATOM 0 HA LEU A 24 7.069 11.888 0.134 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.923 10.430 0.141 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.774 10.942 1.810 1.00 0.00 H new ATOM 0 HG LEU A 24 9.260 8.677 1.997 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.198 7.542 2.763 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.265 9.226 3.334 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.216 8.792 1.963 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.205 6.914 0.588 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.257 8.163 -0.252 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.029 8.135 -0.411 1.00 0.00 H new ATOM 392 N LEU A 25 4.888 9.674 0.319 1.00 0.00 N ATOM 393 CA LEU A 25 4.033 8.763 -0.441 1.00 0.00 C ATOM 394 C LEU A 25 3.481 9.466 -1.680 1.00 0.00 C ATOM 395 O LEU A 25 3.652 10.673 -1.851 1.00 0.00 O ATOM 396 CB LEU A 25 2.871 8.275 0.426 1.00 0.00 C ATOM 397 CG LEU A 25 2.401 6.839 0.163 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.595 5.881 0.205 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.392 6.438 1.240 1.00 0.00 C ATOM 0 H LEU A 25 4.487 10.010 1.195 1.00 0.00 H new ATOM 0 HA LEU A 25 4.634 7.907 -0.750 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.164 8.356 1.473 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.025 8.947 0.279 1.00 0.00 H new ATOM 0 HG LEU A 25 1.936 6.786 -0.822 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.252 4.864 0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.318 6.167 -0.559 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.066 5.930 1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.053 5.418 1.059 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.864 6.495 2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.538 7.115 1.209 1.00 0.00 H new ATOM 411 N SER A 26 2.825 8.697 -2.548 1.00 0.00 N ATOM 412 CA SER A 26 2.262 9.262 -3.774 1.00 0.00 C ATOM 413 C SER A 26 0.763 8.985 -3.868 1.00 0.00 C ATOM 414 O SER A 26 -0.055 9.903 -3.811 1.00 0.00 O ATOM 415 CB SER A 26 2.957 8.670 -5.001 1.00 0.00 C ATOM 416 OG SER A 26 3.047 9.665 -6.013 1.00 0.00 O ATOM 0 H SER A 26 2.671 7.696 -2.429 1.00 0.00 H new ATOM 0 HA SER A 26 2.422 10.340 -3.745 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.952 8.315 -4.734 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.399 7.809 -5.369 1.00 0.00 H new ATOM 0 HG SER A 26 3.493 9.291 -6.801 1.00 0.00 H new ATOM 422 N SER A 27 0.409 7.710 -4.024 1.00 0.00 N ATOM 423 CA SER A 27 -0.998 7.329 -4.137 1.00 0.00 C ATOM 424 C SER A 27 -1.182 5.853 -3.790 1.00 0.00 C ATOM 425 O SER A 27 -0.263 5.195 -3.301 1.00 0.00 O ATOM 426 CB SER A 27 -1.506 7.575 -5.559 1.00 0.00 C ATOM 427 OG SER A 27 -0.723 8.591 -6.173 1.00 0.00 O ATOM 0 H SER A 27 1.067 6.933 -4.075 1.00 0.00 H new ATOM 0 HA SER A 27 -1.569 7.939 -3.437 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.449 6.655 -6.141 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.554 7.873 -5.536 1.00 0.00 H new ATOM 0 HG SER A 27 -1.047 8.748 -7.084 1.00 0.00 H new ATOM 433 N TRP A 28 -2.384 5.341 -4.047 1.00 0.00 N ATOM 434 CA TRP A 28 -2.688 3.940 -3.758 1.00 0.00 C ATOM 435 C TRP A 28 -3.632 3.371 -4.809 1.00 0.00 C ATOM 436 O TRP A 28 -4.600 4.020 -5.209 1.00 0.00 O ATOM 437 CB TRP A 28 -3.348 3.798 -2.382 1.00 0.00 C ATOM 438 CG TRP A 28 -4.492 4.756 -2.268 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.387 6.042 -1.857 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.903 4.534 -2.562 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.642 6.622 -1.877 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.610 5.734 -2.306 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.633 3.421 -3.021 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.989 5.824 -2.500 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -8.020 3.510 -3.215 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.697 4.709 -2.956 1.00 0.00 C ATOM 0 H TRP A 28 -3.157 5.869 -4.451 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.747 3.391 -3.769 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.702 2.777 -2.242 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.618 3.993 -1.596 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.472 6.534 -1.562 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.830 7.588 -1.608 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.122 2.492 -3.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.506 6.750 -2.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.569 2.649 -3.566 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.764 4.771 -3.109 1.00 0.00 H new ATOM 457 N TYR A 29 -3.351 2.145 -5.244 1.00 0.00 N ATOM 458 CA TYR A 29 -4.197 1.497 -6.243 1.00 0.00 C ATOM 459 C TYR A 29 -4.879 0.260 -5.634 1.00 0.00 C ATOM 460 O TYR A 29 -4.288 -0.423 -4.798 1.00 0.00 O ATOM 461 CB TYR A 29 -3.382 1.116 -7.496 1.00 0.00 C ATOM 462 CG TYR A 29 -2.464 -0.066 -7.237 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.194 0.131 -6.678 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.885 -1.357 -7.576 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.349 -0.963 -6.459 1.00 0.00 C ATOM 466 CE2 TYR A 29 -2.039 -2.451 -7.359 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.771 -2.255 -6.801 1.00 0.00 C ATOM 468 OH TYR A 29 0.063 -3.332 -6.587 1.00 0.00 O ATOM 0 H TYR A 29 -2.558 1.588 -4.927 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.968 2.202 -6.554 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.063 0.875 -8.312 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.789 1.972 -7.818 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.868 1.127 -6.416 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.864 -1.509 -8.006 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.629 -0.812 -6.026 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.365 -3.446 -7.622 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.383 -4.154 -6.878 1.00 0.00 H new ATOM 478 N PRO A 30 -6.129 -0.040 -6.027 1.00 0.00 N ATOM 479 CA PRO A 30 -6.856 -1.200 -5.477 1.00 0.00 C ATOM 480 C PRO A 30 -6.439 -2.522 -6.115 1.00 0.00 C ATOM 481 O PRO A 30 -5.972 -2.561 -7.253 1.00 0.00 O ATOM 482 CB PRO A 30 -8.305 -0.867 -5.812 1.00 0.00 C ATOM 483 CG PRO A 30 -8.281 0.091 -6.996 1.00 0.00 C ATOM 484 CD PRO A 30 -6.893 0.736 -7.035 1.00 0.00 C ATOM 0 HA PRO A 30 -6.662 -1.346 -4.414 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.861 -1.771 -6.059 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.803 -0.410 -4.957 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.483 -0.442 -7.925 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.055 0.851 -6.890 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.443 0.663 -8.025 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.934 1.795 -6.781 1.00 0.00 H new ATOM 492 N THR A 31 -6.616 -3.602 -5.361 1.00 0.00 N ATOM 493 CA THR A 31 -6.258 -4.932 -5.848 1.00 0.00 C ATOM 494 C THR A 31 -7.472 -5.620 -6.462 1.00 0.00 C ATOM 495 O THR A 31 -8.557 -5.046 -6.541 1.00 0.00 O ATOM 496 CB THR A 31 -5.730 -5.792 -4.698 1.00 0.00 C ATOM 497 OG1 THR A 31 -6.410 -5.442 -3.501 1.00 0.00 O ATOM 498 CG2 THR A 31 -4.231 -5.550 -4.521 1.00 0.00 C ATOM 0 H THR A 31 -7.002 -3.585 -4.417 1.00 0.00 H new ATOM 0 HA THR A 31 -5.484 -4.817 -6.607 1.00 0.00 H new ATOM 0 HB THR A 31 -5.901 -6.845 -4.923 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.068 -4.586 -3.169 1.00 0.00 H new ATOM 0 HG21 THR A 31 -3.858 -6.164 -3.701 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.709 -5.815 -5.440 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.056 -4.498 -4.295 1.00 0.00 H new ATOM 506 N SER A 32 -7.275 -6.864 -6.894 1.00 0.00 N ATOM 507 CA SER A 32 -8.359 -7.632 -7.499 1.00 0.00 C ATOM 508 C SER A 32 -9.187 -8.320 -6.417 1.00 0.00 C ATOM 509 O SER A 32 -8.680 -8.649 -5.345 1.00 0.00 O ATOM 510 CB SER A 32 -7.798 -8.690 -8.450 1.00 0.00 C ATOM 511 OG SER A 32 -7.724 -8.148 -9.763 1.00 0.00 O ATOM 0 H SER A 32 -6.384 -7.357 -6.837 1.00 0.00 H new ATOM 0 HA SER A 32 -8.992 -6.944 -8.059 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.809 -9.006 -8.118 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.434 -9.575 -8.444 1.00 0.00 H new ATOM 0 HG SER A 32 -7.363 -8.823 -10.376 1.00 0.00 H new ATOM 517 N GLN A 33 -10.467 -8.531 -6.709 1.00 0.00 N ATOM 518 CA GLN A 33 -11.359 -9.178 -5.750 1.00 0.00 C ATOM 519 C GLN A 33 -11.537 -10.659 -6.084 1.00 0.00 C ATOM 520 O GLN A 33 -12.572 -11.254 -5.783 1.00 0.00 O ATOM 521 CB GLN A 33 -12.730 -8.501 -5.754 1.00 0.00 C ATOM 522 CG GLN A 33 -13.449 -8.790 -4.435 1.00 0.00 C ATOM 523 CD GLN A 33 -14.754 -8.003 -4.383 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.782 -8.460 -4.880 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.773 -6.834 -3.804 1.00 0.00 N ATOM 0 H GLN A 33 -10.907 -8.267 -7.591 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.906 -9.084 -4.763 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.615 -7.426 -5.889 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.325 -8.866 -6.591 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.652 -9.857 -4.346 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.813 -8.515 -3.594 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -13.920 -6.455 -3.392 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -15.640 -6.299 -3.763 1.00 0.00 H new ATOM 534 N LEU A 34 -10.519 -11.249 -6.707 1.00 0.00 N ATOM 535 CA LEU A 34 -10.579 -12.662 -7.071 1.00 0.00 C ATOM 536 C LEU A 34 -9.384 -13.415 -6.488 1.00 0.00 C ATOM 537 O LEU A 34 -8.773 -14.256 -7.149 1.00 0.00 O ATOM 538 CB LEU A 34 -10.584 -12.829 -8.598 1.00 0.00 C ATOM 539 CG LEU A 34 -11.525 -11.896 -9.377 1.00 0.00 C ATOM 540 CD1 LEU A 34 -12.905 -11.856 -8.707 1.00 0.00 C ATOM 541 CD2 LEU A 34 -10.932 -10.484 -9.410 1.00 0.00 C ATOM 0 H LEU A 34 -9.653 -10.777 -6.968 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.502 -13.074 -6.662 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.569 -12.675 -8.963 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -10.853 -13.859 -8.830 1.00 0.00 H new ATOM 0 HG LEU A 34 -11.635 -12.272 -10.394 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.563 -11.192 -9.268 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.331 -12.859 -8.691 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -12.803 -11.488 -7.686 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -11.599 -9.822 -9.962 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.816 -10.114 -8.391 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.959 -10.510 -9.900 1.00 0.00 H new ATOM 553 N CYS A 35 -9.060 -13.105 -5.235 1.00 0.00 N ATOM 554 CA CYS A 35 -7.937 -13.758 -4.567 1.00 0.00 C ATOM 555 C CYS A 35 -8.419 -14.526 -3.339 1.00 0.00 C ATOM 556 O CYS A 35 -8.499 -15.754 -3.348 1.00 0.00 O ATOM 557 CB CYS A 35 -6.893 -12.723 -4.138 1.00 0.00 C ATOM 558 SG CYS A 35 -5.989 -12.139 -5.594 1.00 0.00 S ATOM 0 H CYS A 35 -9.552 -12.415 -4.668 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.484 -14.455 -5.272 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.380 -11.885 -3.639 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.202 -13.164 -3.420 1.00 0.00 H new ATOM 563 N SER A 36 -8.739 -13.787 -2.280 1.00 0.00 N ATOM 564 CA SER A 36 -9.213 -14.402 -1.043 1.00 0.00 C ATOM 565 C SER A 36 -9.522 -13.331 -0.003 1.00 0.00 C ATOM 566 O SER A 36 -10.566 -13.358 0.648 1.00 0.00 O ATOM 567 CB SER A 36 -8.159 -15.355 -0.476 1.00 0.00 C ATOM 568 OG SER A 36 -8.805 -16.382 0.265 1.00 0.00 O ATOM 0 H SER A 36 -8.680 -12.769 -2.253 1.00 0.00 H new ATOM 0 HA SER A 36 -10.120 -14.962 -1.273 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.571 -15.789 -1.285 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.466 -14.810 0.164 1.00 0.00 H new ATOM 0 HG SER A 36 -8.133 -16.996 0.628 1.00 0.00 H new ATOM 574 N LYS A 37 -8.600 -12.387 0.141 1.00 0.00 N ATOM 575 CA LYS A 37 -8.775 -11.301 1.101 1.00 0.00 C ATOM 576 C LYS A 37 -7.734 -10.196 0.855 1.00 0.00 C ATOM 577 O LYS A 37 -6.885 -9.930 1.708 1.00 0.00 O ATOM 578 CB LYS A 37 -8.633 -11.829 2.533 1.00 0.00 C ATOM 579 CG LYS A 37 -7.296 -12.556 2.679 1.00 0.00 C ATOM 580 CD LYS A 37 -6.779 -12.397 4.110 1.00 0.00 C ATOM 581 CE LYS A 37 -5.821 -11.206 4.181 1.00 0.00 C ATOM 582 NZ LYS A 37 -5.359 -11.023 5.586 1.00 0.00 N ATOM 0 H LYS A 37 -7.730 -12.350 -0.389 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.774 -10.886 0.970 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.690 -11.004 3.243 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -9.455 -12.507 2.765 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.417 -13.613 2.441 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.571 -12.151 1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.614 -12.246 4.794 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.268 -13.307 4.426 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.967 -11.373 3.525 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.320 -10.303 3.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.344 -10.795 5.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.891 -10.246 6.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.519 -11.900 6.121 1.00 0.00 H new ATOM 596 N PRO A 38 -7.783 -9.535 -0.315 1.00 0.00 N ATOM 597 CA PRO A 38 -6.828 -8.461 -0.640 1.00 0.00 C ATOM 598 C PRO A 38 -7.235 -7.113 -0.050 1.00 0.00 C ATOM 599 O PRO A 38 -8.209 -7.016 0.698 1.00 0.00 O ATOM 600 CB PRO A 38 -6.888 -8.425 -2.162 1.00 0.00 C ATOM 601 CG PRO A 38 -8.239 -9.003 -2.571 1.00 0.00 C ATOM 602 CD PRO A 38 -8.775 -9.806 -1.381 1.00 0.00 C ATOM 0 HA PRO A 38 -5.834 -8.646 -0.232 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -6.779 -7.404 -2.528 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -6.073 -9.007 -2.594 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -8.932 -8.206 -2.839 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.133 -9.641 -3.448 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.775 -9.480 -1.093 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.840 -10.870 -1.610 1.00 0.00 H new ATOM 610 N GLY A 39 -6.477 -6.076 -0.394 1.00 0.00 N ATOM 611 CA GLY A 39 -6.765 -4.734 0.106 1.00 0.00 C ATOM 612 C GLY A 39 -6.350 -3.679 -0.914 1.00 0.00 C ATOM 613 O GLY A 39 -6.957 -3.550 -1.977 1.00 0.00 O ATOM 0 H GLY A 39 -5.667 -6.136 -1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.830 -4.641 0.320 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -6.235 -4.568 1.044 1.00 0.00 H new ATOM 617 N VAL A 40 -5.305 -2.927 -0.579 1.00 0.00 N ATOM 618 CA VAL A 40 -4.812 -1.886 -1.477 1.00 0.00 C ATOM 619 C VAL A 40 -3.316 -1.676 -1.278 1.00 0.00 C ATOM 620 O VAL A 40 -2.819 -1.657 -0.152 1.00 0.00 O ATOM 621 CB VAL A 40 -5.538 -0.561 -1.224 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.141 0.456 -2.290 1.00 0.00 C ATOM 623 CG2 VAL A 40 -7.047 -0.786 -1.278 1.00 0.00 C ATOM 0 H VAL A 40 -4.789 -3.016 0.296 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.003 -2.212 -2.499 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.260 -0.183 -0.240 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.660 1.397 -2.106 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.064 0.622 -2.252 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.415 0.077 -3.275 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.562 0.157 -1.098 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.323 -1.168 -2.261 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.335 -1.508 -0.514 1.00 0.00 H new ATOM 633 N ILE A 41 -2.608 -1.507 -2.389 1.00 0.00 N ATOM 634 CA ILE A 41 -1.169 -1.287 -2.339 1.00 0.00 C ATOM 635 C ILE A 41 -0.866 0.195 -2.574 1.00 0.00 C ATOM 636 O ILE A 41 -1.529 0.865 -3.366 1.00 0.00 O ATOM 637 CB ILE A 41 -0.469 -2.162 -3.400 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.497 -3.619 -2.935 1.00 0.00 C ATOM 639 CG2 ILE A 41 0.994 -1.735 -3.604 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.866 -4.227 -3.243 1.00 0.00 C ATOM 0 H ILE A 41 -3.004 -1.518 -3.329 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.791 -1.568 -1.356 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.997 -2.043 -4.346 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.286 -4.187 -3.437 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.295 -3.674 -1.865 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.457 -2.372 -4.358 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.027 -0.697 -3.936 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.536 -1.833 -2.663 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.886 -5.265 -2.912 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.640 -3.664 -2.721 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.049 -4.185 -4.317 1.00 0.00 H new ATOM 652 N PHE A 42 0.154 0.688 -1.878 1.00 0.00 N ATOM 653 CA PHE A 42 0.554 2.083 -2.014 1.00 0.00 C ATOM 654 C PHE A 42 1.741 2.196 -2.962 1.00 0.00 C ATOM 655 O PHE A 42 2.396 1.204 -3.275 1.00 0.00 O ATOM 656 CB PHE A 42 0.955 2.662 -0.654 1.00 0.00 C ATOM 657 CG PHE A 42 -0.272 3.167 0.064 1.00 0.00 C ATOM 658 CD1 PHE A 42 -0.688 4.492 -0.115 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.991 2.313 0.907 1.00 0.00 C ATOM 660 CE1 PHE A 42 -1.826 4.962 0.553 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.128 2.784 1.574 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.546 4.108 1.396 1.00 0.00 C ATOM 0 H PHE A 42 0.714 0.147 -1.219 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.294 2.641 -2.411 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.451 1.898 -0.055 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.669 3.474 -0.790 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.133 5.150 -0.767 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.669 1.291 1.043 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.148 5.984 0.417 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.683 2.126 2.226 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.424 4.471 1.909 1.00 0.00 H new ATOM 672 N LEU A 43 2.007 3.415 -3.415 1.00 0.00 N ATOM 673 CA LEU A 43 3.120 3.652 -4.328 1.00 0.00 C ATOM 674 C LEU A 43 3.823 4.954 -3.964 1.00 0.00 C ATOM 675 O LEU A 43 3.378 6.038 -4.340 1.00 0.00 O ATOM 676 CB LEU A 43 2.623 3.746 -5.772 1.00 0.00 C ATOM 677 CG LEU A 43 1.457 2.819 -6.126 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.157 3.389 -5.559 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.342 2.713 -7.644 1.00 0.00 C ATOM 0 H LEU A 43 1.473 4.248 -3.168 1.00 0.00 H new ATOM 0 HA LEU A 43 3.815 2.817 -4.240 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.320 4.775 -5.968 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.456 3.526 -6.440 1.00 0.00 H new ATOM 0 HG LEU A 43 1.635 1.832 -5.700 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.671 2.727 -5.812 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.238 3.471 -4.475 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -0.024 4.376 -5.985 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.513 2.054 -7.901 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.163 3.702 -8.065 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.268 2.307 -8.052 1.00 0.00 H new ATOM 691 N THR A 44 4.925 4.841 -3.226 1.00 0.00 N ATOM 692 CA THR A 44 5.672 6.027 -2.824 1.00 0.00 C ATOM 693 C THR A 44 6.212 6.750 -4.053 1.00 0.00 C ATOM 694 O THR A 44 6.198 6.214 -5.161 1.00 0.00 O ATOM 695 CB THR A 44 6.840 5.639 -1.919 1.00 0.00 C ATOM 696 OG1 THR A 44 7.737 4.811 -2.643 1.00 0.00 O ATOM 697 CG2 THR A 44 6.316 4.883 -0.697 1.00 0.00 C ATOM 0 H THR A 44 5.314 3.956 -2.900 1.00 0.00 H new ATOM 0 HA THR A 44 4.997 6.687 -2.279 1.00 0.00 H new ATOM 0 HB THR A 44 7.359 6.538 -1.588 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.228 4.196 -3.211 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.152 4.608 -0.054 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.626 5.520 -0.143 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.796 3.982 -1.022 1.00 0.00 H new ATOM 705 N LYS A 45 6.688 7.975 -3.848 1.00 0.00 N ATOM 706 CA LYS A 45 7.231 8.764 -4.951 1.00 0.00 C ATOM 707 C LYS A 45 8.420 8.047 -5.585 1.00 0.00 C ATOM 708 O LYS A 45 8.427 7.765 -6.784 1.00 0.00 O ATOM 709 CB LYS A 45 7.685 10.137 -4.454 1.00 0.00 C ATOM 710 CG LYS A 45 6.495 10.880 -3.844 1.00 0.00 C ATOM 711 CD LYS A 45 6.989 11.815 -2.737 1.00 0.00 C ATOM 712 CE LYS A 45 7.607 13.065 -3.365 1.00 0.00 C ATOM 713 NZ LYS A 45 6.566 14.123 -3.494 1.00 0.00 N ATOM 0 H LYS A 45 6.709 8.439 -2.940 1.00 0.00 H new ATOM 0 HA LYS A 45 6.444 8.889 -5.694 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.475 10.023 -3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.103 10.714 -5.279 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.977 11.452 -4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.777 10.167 -3.439 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.161 12.094 -2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.725 11.304 -2.116 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.432 13.424 -2.749 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.021 12.826 -4.345 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.986 14.973 -3.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.793 13.778 -4.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.191 14.358 -2.553 1.00 0.00 H new ATOM 727 N ARG A 46 9.425 7.760 -4.766 1.00 0.00 N ATOM 728 CA ARG A 46 10.623 7.078 -5.250 1.00 0.00 C ATOM 729 C ARG A 46 10.975 5.859 -4.388 1.00 0.00 C ATOM 730 O ARG A 46 11.967 5.177 -4.648 1.00 0.00 O ATOM 731 CB ARG A 46 11.808 8.039 -5.228 1.00 0.00 C ATOM 732 CG ARG A 46 12.868 7.564 -6.223 1.00 0.00 C ATOM 733 CD ARG A 46 14.222 8.171 -5.855 1.00 0.00 C ATOM 734 NE ARG A 46 14.121 9.627 -5.727 1.00 0.00 N ATOM 735 CZ ARG A 46 15.089 10.362 -5.162 1.00 0.00 C ATOM 736 NH1 ARG A 46 16.181 9.806 -4.694 1.00 0.00 N ATOM 737 NH2 ARG A 46 14.943 11.656 -5.076 1.00 0.00 N ATOM 0 H ARG A 46 9.437 7.986 -3.771 1.00 0.00 H new ATOM 0 HA ARG A 46 10.415 6.740 -6.265 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.478 9.046 -5.484 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.232 8.088 -4.225 1.00 0.00 H new ATOM 0 HG2 ARG A 46 12.930 6.476 -6.212 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.589 7.857 -7.235 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.575 7.742 -4.917 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.958 7.919 -6.618 1.00 0.00 H new ATOM 0 HE ARG A 46 13.287 10.097 -6.079 1.00 0.00 H new ATOM 0 HH11 ARG A 46 16.306 8.796 -4.756 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.905 10.384 -4.268 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.098 12.099 -5.437 1.00 0.00 H new ATOM 0 HH22 ARG A 46 15.674 12.224 -4.648 1.00 0.00 H new ATOM 751 N GLY A 47 10.173 5.588 -3.357 1.00 0.00 N ATOM 752 CA GLY A 47 10.442 4.455 -2.481 1.00 0.00 C ATOM 753 C GLY A 47 10.034 3.140 -3.135 1.00 0.00 C ATOM 754 O GLY A 47 10.662 2.681 -4.088 1.00 0.00 O ATOM 0 H GLY A 47 9.344 6.131 -3.113 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.503 4.427 -2.235 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.900 4.581 -1.544 1.00 0.00 H new ATOM 758 N ARG A 48 8.975 2.536 -2.602 1.00 0.00 N ATOM 759 CA ARG A 48 8.489 1.264 -3.131 1.00 0.00 C ATOM 760 C ARG A 48 6.990 1.116 -2.875 1.00 0.00 C ATOM 761 O ARG A 48 6.335 2.038 -2.389 1.00 0.00 O ATOM 762 CB ARG A 48 9.233 0.097 -2.469 1.00 0.00 C ATOM 763 CG ARG A 48 10.402 -0.337 -3.357 1.00 0.00 C ATOM 764 CD ARG A 48 10.652 -1.835 -3.175 1.00 0.00 C ATOM 765 NE ARG A 48 11.509 -2.077 -2.011 1.00 0.00 N ATOM 766 CZ ARG A 48 12.084 -3.268 -1.784 1.00 0.00 C ATOM 767 NH1 ARG A 48 11.902 -4.277 -2.602 1.00 0.00 N ATOM 768 NH2 ARG A 48 12.837 -3.424 -0.731 1.00 0.00 N ATOM 0 H ARG A 48 8.442 2.901 -1.813 1.00 0.00 H new ATOM 0 HA ARG A 48 8.672 1.249 -4.205 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.601 0.397 -1.488 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.552 -0.740 -2.312 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.180 -0.119 -4.402 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.298 0.226 -3.098 1.00 0.00 H new ATOM 0 HD2 ARG A 48 9.702 -2.355 -3.049 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.122 -2.242 -4.070 1.00 0.00 H new ATOM 0 HE ARG A 48 11.674 -1.316 -1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 48 11.315 -4.164 -3.428 1.00 0.00 H new ATOM 0 HH12 ARG A 48 12.348 -5.174 -2.412 1.00 0.00 H new ATOM 0 HH21 ARG A 48 12.984 -2.645 -0.089 1.00 0.00 H new ATOM 0 HH22 ARG A 48 13.279 -4.325 -0.549 1.00 0.00 H new ATOM 782 N GLN A 49 6.459 -0.062 -3.198 1.00 0.00 N ATOM 783 CA GLN A 49 5.041 -0.328 -2.989 1.00 0.00 C ATOM 784 C GLN A 49 4.830 -1.025 -1.647 1.00 0.00 C ATOM 785 O GLN A 49 5.753 -1.619 -1.091 1.00 0.00 O ATOM 786 CB GLN A 49 4.492 -1.216 -4.107 1.00 0.00 C ATOM 787 CG GLN A 49 4.051 -0.343 -5.285 1.00 0.00 C ATOM 788 CD GLN A 49 5.183 -0.248 -6.301 1.00 0.00 C ATOM 789 OE1 GLN A 49 6.073 0.594 -6.172 1.00 0.00 O ATOM 790 NE2 GLN A 49 5.204 -1.068 -7.316 1.00 0.00 N ATOM 0 H GLN A 49 6.984 -0.838 -3.601 1.00 0.00 H new ATOM 0 HA GLN A 49 4.511 0.624 -2.994 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.255 -1.924 -4.431 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.649 -1.802 -3.740 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.163 -0.768 -5.753 1.00 0.00 H new ATOM 0 HG3 GLN A 49 3.781 0.652 -4.932 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.468 -1.765 -7.424 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.957 -1.011 -8.002 1.00 0.00 H new ATOM 799 N VAL A 50 3.606 -0.942 -1.130 1.00 0.00 N ATOM 800 CA VAL A 50 3.291 -1.568 0.154 1.00 0.00 C ATOM 801 C VAL A 50 1.802 -1.896 0.246 1.00 0.00 C ATOM 802 O VAL A 50 0.948 -1.076 -0.087 1.00 0.00 O ATOM 803 CB VAL A 50 3.667 -0.625 1.309 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.353 -1.284 2.657 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.160 -0.310 1.246 1.00 0.00 C ATOM 0 H VAL A 50 2.826 -0.455 -1.572 1.00 0.00 H new ATOM 0 HA VAL A 50 3.866 -2.491 0.228 1.00 0.00 H new ATOM 0 HB VAL A 50 3.087 0.293 1.214 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.624 -0.605 3.466 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.288 -1.508 2.713 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.924 -2.208 2.752 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.426 0.358 2.065 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.731 -1.235 1.332 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.391 0.171 0.296 1.00 0.00 H new ATOM 815 N CYS A 51 1.509 -3.099 0.733 1.00 0.00 N ATOM 816 CA CYS A 51 0.124 -3.527 0.903 1.00 0.00 C ATOM 817 C CYS A 51 -0.435 -2.920 2.183 1.00 0.00 C ATOM 818 O CYS A 51 0.196 -2.990 3.238 1.00 0.00 O ATOM 819 CB CYS A 51 0.040 -5.052 0.994 1.00 0.00 C ATOM 820 SG CYS A 51 0.631 -5.786 -0.551 1.00 0.00 S ATOM 0 H CYS A 51 2.205 -3.789 1.015 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.455 -3.192 0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.639 -5.410 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.988 -5.359 1.184 1.00 0.00 H new ATOM 825 N ALA A 52 -1.613 -2.312 2.089 1.00 0.00 N ATOM 826 CA ALA A 52 -2.217 -1.688 3.262 1.00 0.00 C ATOM 827 C ALA A 52 -3.685 -2.069 3.397 1.00 0.00 C ATOM 828 O ALA A 52 -4.434 -2.083 2.421 1.00 0.00 O ATOM 829 CB ALA A 52 -2.107 -0.166 3.168 1.00 0.00 C ATOM 0 H ALA A 52 -2.160 -2.238 1.231 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.677 -2.047 4.138 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.561 0.287 4.049 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.057 0.120 3.114 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.624 0.182 2.274 1.00 0.00 H new ATOM 835 N ASP A 53 -4.087 -2.363 4.630 1.00 0.00 N ATOM 836 CA ASP A 53 -5.470 -2.728 4.907 1.00 0.00 C ATOM 837 C ASP A 53 -6.188 -1.553 5.558 1.00 0.00 C ATOM 838 O ASP A 53 -5.741 -1.023 6.576 1.00 0.00 O ATOM 839 CB ASP A 53 -5.534 -3.937 5.845 1.00 0.00 C ATOM 840 CG ASP A 53 -5.599 -5.221 5.024 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.210 -5.198 3.968 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.039 -6.210 5.465 1.00 0.00 O ATOM 0 H ASP A 53 -3.478 -2.355 5.448 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.954 -2.986 3.965 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.658 -3.953 6.494 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.409 -3.862 6.491 1.00 0.00 H new ATOM 847 N LYS A 54 -7.303 -1.144 4.960 1.00 0.00 N ATOM 848 CA LYS A 54 -8.074 -0.019 5.489 1.00 0.00 C ATOM 849 C LYS A 54 -8.470 -0.255 6.949 1.00 0.00 C ATOM 850 O LYS A 54 -8.736 0.692 7.690 1.00 0.00 O ATOM 851 CB LYS A 54 -9.341 0.199 4.660 1.00 0.00 C ATOM 852 CG LYS A 54 -8.956 0.552 3.222 1.00 0.00 C ATOM 853 CD LYS A 54 -10.053 0.079 2.268 1.00 0.00 C ATOM 854 CE LYS A 54 -11.206 1.084 2.276 1.00 0.00 C ATOM 855 NZ LYS A 54 -12.364 0.518 1.529 1.00 0.00 N ATOM 0 H LYS A 54 -7.691 -1.568 4.118 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.440 0.866 5.432 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.956 -0.701 4.673 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.939 1.000 5.095 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -8.816 1.629 3.126 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -8.007 0.082 2.963 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -9.653 -0.023 1.259 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.412 -0.905 2.570 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -11.497 1.311 3.302 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.888 2.022 1.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -13.148 1.201 1.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.082 0.323 0.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.672 -0.366 1.983 1.00 0.00 H new ATOM 869 N SER A 55 -8.503 -1.525 7.360 1.00 0.00 N ATOM 870 CA SER A 55 -8.862 -1.863 8.737 1.00 0.00 C ATOM 871 C SER A 55 -7.928 -1.162 9.723 1.00 0.00 C ATOM 872 O SER A 55 -8.323 -0.811 10.835 1.00 0.00 O ATOM 873 CB SER A 55 -8.782 -3.376 8.952 1.00 0.00 C ATOM 874 OG SER A 55 -10.079 -3.939 8.808 1.00 0.00 O ATOM 0 H SER A 55 -8.288 -2.326 6.767 1.00 0.00 H new ATOM 0 HA SER A 55 -9.884 -1.527 8.912 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.097 -3.822 8.231 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.386 -3.594 9.944 1.00 0.00 H new ATOM 0 HG SER A 55 -10.032 -4.908 8.943 1.00 0.00 H new ATOM 880 N LYS A 56 -6.684 -0.957 9.296 1.00 0.00 N ATOM 881 CA LYS A 56 -5.699 -0.290 10.142 1.00 0.00 C ATOM 882 C LYS A 56 -6.127 1.151 10.405 1.00 0.00 C ATOM 883 O LYS A 56 -7.234 1.557 10.048 1.00 0.00 O ATOM 884 CB LYS A 56 -4.324 -0.289 9.467 1.00 0.00 C ATOM 885 CG LYS A 56 -3.920 -1.725 9.129 1.00 0.00 C ATOM 886 CD LYS A 56 -3.171 -2.337 10.314 1.00 0.00 C ATOM 887 CE LYS A 56 -4.176 -2.906 11.316 1.00 0.00 C ATOM 888 NZ LYS A 56 -3.557 -4.046 12.049 1.00 0.00 N ATOM 0 H LYS A 56 -6.337 -1.240 8.379 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.635 -0.833 11.085 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.353 0.315 8.560 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.583 0.163 10.127 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.805 -2.318 8.899 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.288 -1.737 8.241 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.502 -3.125 9.967 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.551 -1.581 10.795 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -4.483 -2.132 12.019 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -5.075 -3.239 10.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -4.241 -4.433 12.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.285 -4.787 11.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.712 -3.714 12.557 1.00 0.00 H new ATOM 902 N ASP A 57 -5.244 1.921 11.035 1.00 0.00 N ATOM 903 CA ASP A 57 -5.552 3.315 11.339 1.00 0.00 C ATOM 904 C ASP A 57 -4.711 4.254 10.483 1.00 0.00 C ATOM 905 O ASP A 57 -5.214 5.241 9.947 1.00 0.00 O ATOM 906 CB ASP A 57 -5.287 3.613 12.816 1.00 0.00 C ATOM 907 CG ASP A 57 -6.311 2.880 13.675 1.00 0.00 C ATOM 908 OD1 ASP A 57 -6.053 1.742 14.030 1.00 0.00 O ATOM 909 OD2 ASP A 57 -7.341 3.467 13.965 1.00 0.00 O ATOM 0 H ASP A 57 -4.322 1.609 11.341 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.607 3.477 11.119 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.279 3.299 13.086 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.346 4.686 12.998 1.00 0.00 H new ATOM 914 N TRP A 58 -3.424 3.940 10.356 1.00 0.00 N ATOM 915 CA TRP A 58 -2.536 4.776 9.556 1.00 0.00 C ATOM 916 C TRP A 58 -2.827 4.599 8.069 1.00 0.00 C ATOM 917 O TRP A 58 -2.597 5.505 7.268 1.00 0.00 O ATOM 918 CB TRP A 58 -1.064 4.459 9.837 1.00 0.00 C ATOM 919 CG TRP A 58 -0.759 3.019 9.557 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.797 2.026 10.474 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.342 2.401 8.304 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.424 0.840 9.866 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.138 1.018 8.526 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.122 2.903 7.010 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.273 0.164 7.497 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.290 2.048 5.975 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.488 0.682 6.218 1.00 0.00 C ATOM 0 H TRP A 58 -2.980 3.129 10.788 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.723 5.813 9.837 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.428 5.095 9.221 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.832 4.687 10.877 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.073 2.140 11.512 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.367 -0.057 10.349 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.271 3.954 6.810 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.423 -0.888 7.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.455 2.446 4.985 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.806 0.031 5.417 1.00 0.00 H new ATOM 938 N VAL A 59 -3.352 3.431 7.708 1.00 0.00 N ATOM 939 CA VAL A 59 -3.688 3.167 6.315 1.00 0.00 C ATOM 940 C VAL A 59 -4.893 4.003 5.913 1.00 0.00 C ATOM 941 O VAL A 59 -4.955 4.544 4.811 1.00 0.00 O ATOM 942 CB VAL A 59 -4.015 1.687 6.109 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.208 1.404 4.618 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.863 0.835 6.640 1.00 0.00 C ATOM 0 H VAL A 59 -3.551 2.664 8.350 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.829 3.429 5.698 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.932 1.442 6.645 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.441 0.349 4.475 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.028 2.012 4.236 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.293 1.650 4.080 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.094 -0.220 6.494 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.948 1.084 6.102 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.724 1.033 7.703 1.00 0.00 H new ATOM 954 N LYS A 60 -5.851 4.103 6.829 1.00 0.00 N ATOM 955 CA LYS A 60 -7.063 4.874 6.573 1.00 0.00 C ATOM 956 C LYS A 60 -6.726 6.332 6.283 1.00 0.00 C ATOM 957 O LYS A 60 -7.239 6.925 5.334 1.00 0.00 O ATOM 958 CB LYS A 60 -7.996 4.809 7.784 1.00 0.00 C ATOM 959 CG LYS A 60 -9.415 5.187 7.359 1.00 0.00 C ATOM 960 CD LYS A 60 -10.426 4.456 8.245 1.00 0.00 C ATOM 961 CE LYS A 60 -11.822 4.571 7.630 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.792 3.792 8.449 1.00 0.00 N ATOM 0 H LYS A 60 -5.813 3.664 7.749 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.558 4.442 5.703 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.988 3.805 8.208 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.646 5.487 8.562 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.556 6.265 7.442 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.575 4.924 6.313 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.146 3.407 8.345 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.423 4.883 9.248 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.126 5.617 7.585 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.812 4.197 6.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.741 3.870 8.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.504 2.793 8.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.809 4.168 9.418 1.00 0.00 H new ATOM 976 N LYS A 61 -5.854 6.904 7.108 1.00 0.00 N ATOM 977 CA LYS A 61 -5.456 8.296 6.924 1.00 0.00 C ATOM 978 C LYS A 61 -4.746 8.468 5.586 1.00 0.00 C ATOM 979 O LYS A 61 -4.872 9.501 4.931 1.00 0.00 O ATOM 980 CB LYS A 61 -4.524 8.747 8.050 1.00 0.00 C ATOM 981 CG LYS A 61 -4.616 10.266 8.214 1.00 0.00 C ATOM 982 CD LYS A 61 -5.632 10.602 9.308 1.00 0.00 C ATOM 983 CE LYS A 61 -7.050 10.492 8.742 1.00 0.00 C ATOM 984 NZ LYS A 61 -7.602 9.141 9.044 1.00 0.00 N ATOM 0 H LYS A 61 -5.415 6.434 7.899 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.357 8.909 6.941 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.798 8.253 8.982 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.498 8.457 7.825 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.639 10.674 8.473 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -4.914 10.726 7.272 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -5.512 9.922 10.151 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.457 11.610 9.684 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -7.687 11.262 9.176 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.037 10.659 7.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.004 8.729 8.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.842 8.527 9.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.346 9.223 9.766 1.00 0.00 H new ATOM 998 N LEU A 62 -4.007 7.439 5.184 1.00 0.00 N ATOM 999 CA LEU A 62 -3.292 7.486 3.913 1.00 0.00 C ATOM 1000 C LEU A 62 -4.286 7.521 2.766 1.00 0.00 C ATOM 1001 O LEU A 62 -4.238 8.396 1.902 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.406 6.257 3.744 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.141 6.238 4.596 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.503 4.855 4.501 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.159 7.292 4.077 1.00 0.00 C ATOM 0 H LEU A 62 -3.888 6.574 5.711 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.672 8.383 3.908 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.995 5.371 3.979 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.118 6.179 2.696 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.390 6.460 5.634 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.403 4.830 5.107 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.205 4.105 4.866 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.251 4.641 3.462 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.745 7.278 4.686 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.098 7.071 3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.620 8.278 4.134 1.00 0.00 H new ATOM 1017 N MET A 63 -5.196 6.548 2.772 1.00 0.00 N ATOM 1018 CA MET A 63 -6.221 6.455 1.727 1.00 0.00 C ATOM 1019 C MET A 63 -6.963 7.782 1.577 1.00 0.00 C ATOM 1020 O MET A 63 -7.209 8.253 0.468 1.00 0.00 O ATOM 1021 CB MET A 63 -7.236 5.362 2.063 1.00 0.00 C ATOM 1022 CG MET A 63 -6.543 3.995 2.101 1.00 0.00 C ATOM 1023 SD MET A 63 -5.920 3.569 0.456 1.00 0.00 S ATOM 1024 CE MET A 63 -7.455 2.872 -0.202 1.00 0.00 C ATOM 0 H MET A 63 -5.247 5.817 3.482 1.00 0.00 H new ATOM 0 HA MET A 63 -5.716 6.212 0.792 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.701 5.570 3.027 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.033 5.354 1.320 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.721 4.015 2.816 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.243 3.233 2.442 1.00 0.00 H new ATOM 0 HE1 MET A 63 -7.230 2.248 -1.067 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.939 2.268 0.566 1.00 0.00 H new ATOM 0 HE3 MET A 63 -8.122 3.680 -0.502 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.304 8.378 2.713 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.009 9.657 2.708 1.00 0.00 C ATOM 1036 C GLN A 64 -7.041 10.793 2.384 1.00 0.00 C ATOM 1037 O GLN A 64 -7.423 11.803 1.792 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.650 9.921 4.072 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.023 9.249 4.129 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.695 9.577 5.459 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -10.549 10.683 5.979 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.429 8.672 6.045 1.00 0.00 N ATOM 0 H GLN A 64 -7.107 8.003 3.641 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.787 9.612 1.946 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.011 9.535 4.867 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.751 10.994 4.237 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.643 9.594 3.301 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.916 8.170 4.020 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.550 7.756 5.614 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.882 8.881 6.935 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.783 10.616 2.783 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.762 11.629 2.536 1.00 0.00 C ATOM 1053 C GLN A 65 -4.404 11.688 1.056 1.00 0.00 C ATOM 1054 O GLN A 65 -4.156 12.760 0.504 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.499 11.316 3.342 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.613 11.933 4.740 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.815 13.232 4.797 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -3.039 14.142 4.000 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -1.886 13.372 5.704 1.00 0.00 N ATOM 0 H GLN A 65 -5.449 9.787 3.275 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.166 12.593 2.845 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.364 10.237 3.420 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.622 11.711 2.830 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.659 12.127 4.978 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.240 11.233 5.488 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.700 12.617 6.365 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.346 14.236 5.752 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.379 10.521 0.418 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.049 10.451 -1.002 1.00 0.00 C ATOM 1070 C LEU A 66 -5.317 10.246 -1.832 1.00 0.00 C ATOM 1071 O LEU A 66 -6.310 9.719 -1.329 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.086 9.299 -1.273 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.628 9.567 -0.886 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.152 10.887 -1.500 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.512 9.642 0.637 1.00 0.00 C ATOM 0 H LEU A 66 -4.581 9.622 0.855 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.575 11.391 -1.284 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.434 8.420 -0.731 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.125 9.055 -2.335 1.00 0.00 H new ATOM 0 HG LEU A 66 -1.005 8.756 -1.263 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.115 11.066 -1.218 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.228 10.832 -2.586 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.774 11.704 -1.134 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.475 9.833 0.914 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -2.142 10.449 1.011 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.836 8.697 1.074 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.308 10.649 -3.111 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.485 10.482 -3.977 1.00 0.00 C ATOM 1089 C PRO A 67 -6.614 9.049 -4.502 1.00 0.00 C ATOM 1090 O PRO A 67 -7.402 8.266 -3.980 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.214 11.482 -5.098 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.708 11.715 -5.134 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.145 11.286 -3.775 1.00 0.00 C ATOM 0 HA PRO A 67 -7.429 10.658 -3.461 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.567 11.095 -6.054 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.745 12.417 -4.917 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.250 11.139 -5.938 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.487 12.765 -5.327 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.314 10.590 -3.885 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.774 12.138 -3.206 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.820 8.717 -5.522 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.836 7.374 -6.108 1.00 0.00 C ATOM 1103 C VAL A 68 -4.836 7.331 -7.273 1.00 0.00 C ATOM 1104 O VAL A 68 -4.406 8.367 -7.779 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.286 6.994 -6.560 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.314 6.251 -7.909 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.928 6.088 -5.497 1.00 0.00 C ATOM 0 H VAL A 68 -5.158 9.358 -5.959 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.533 6.634 -5.367 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.838 7.927 -6.677 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.345 6.013 -8.172 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -6.879 6.884 -8.682 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.738 5.329 -7.829 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.938 5.821 -5.808 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.332 5.182 -5.383 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.970 6.617 -4.545 1.00 0.00 H new ATOM 1117 N THR A 69 -4.478 6.119 -7.687 1.00 0.00 N ATOM 1118 CA THR A 69 -3.533 5.950 -8.787 1.00 0.00 C ATOM 1119 C THR A 69 -4.169 6.385 -10.104 1.00 0.00 C ATOM 1120 O THR A 69 -3.571 7.127 -10.884 1.00 0.00 O ATOM 1121 CB THR A 69 -3.098 4.487 -8.901 1.00 0.00 C ATOM 1122 OG1 THR A 69 -4.141 3.647 -8.425 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.837 4.261 -8.067 1.00 0.00 C ATOM 0 H THR A 69 -4.823 5.248 -7.283 1.00 0.00 H new ATOM 0 HA THR A 69 -2.661 6.571 -8.581 1.00 0.00 H new ATOM 0 HB THR A 69 -2.887 4.250 -9.944 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.433 3.048 -9.144 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.528 3.219 -8.149 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.038 4.906 -8.433 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.044 4.497 -7.023 1.00 0.00 H new