USER MOD reduce.3.24.130724 H: found=0, std=0, add=358, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 359 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 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -2.89! C(o=-2.9!,f=-2.5!) USER MOD Single : A 30 ASN : amide:sc= -0.793 X(o=-0.79,f=-0.95) USER MOD Single : A 34 LYS NZ :NH3+ 174:sc= -0.6 (180deg=-0.718) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.201 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 71:sc= -5.05! USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 57 GLN : amide:sc= -0.147 X(o=-0.15,f=-0.012) USER MOD ----------------------------------------------------------------- ATOM 118 N VAL A 9 1.162 7.350 -9.870 1.00 0.00 N ATOM 119 CA VAL A 9 0.406 6.170 -10.373 1.00 0.00 C ATOM 120 C VAL A 9 1.060 5.634 -11.649 1.00 0.00 C ATOM 121 O VAL A 9 0.436 5.550 -12.689 1.00 0.00 O ATOM 122 CB VAL A 9 -1.040 6.575 -10.678 1.00 0.00 C ATOM 123 CG1 VAL A 9 -1.923 6.264 -9.468 1.00 0.00 C ATOM 124 CG2 VAL A 9 -1.110 8.077 -10.974 1.00 0.00 C ATOM 0 HA VAL A 9 0.416 5.393 -9.609 1.00 0.00 H new ATOM 0 HB VAL A 9 -1.390 6.017 -11.546 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -2.952 6.552 -9.685 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -1.883 5.196 -9.253 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -1.565 6.822 -8.603 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -2.141 8.358 -11.190 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.756 8.635 -10.108 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.483 8.308 -11.835 1.00 0.00 H new ATOM 134 N SER A 10 2.308 5.263 -11.580 1.00 0.00 N ATOM 135 CA SER A 10 2.991 4.727 -12.790 1.00 0.00 C ATOM 136 C SER A 10 2.999 3.198 -12.732 1.00 0.00 C ATOM 137 O SER A 10 2.141 2.541 -13.286 1.00 0.00 O ATOM 138 CB SER A 10 4.429 5.244 -12.836 1.00 0.00 C ATOM 139 OG SER A 10 4.416 6.650 -13.041 1.00 0.00 O ATOM 0 H SER A 10 2.884 5.308 -10.739 1.00 0.00 H new ATOM 0 HA SER A 10 2.460 5.055 -13.684 1.00 0.00 H new ATOM 0 HB2 SER A 10 4.943 5.005 -11.905 1.00 0.00 H new ATOM 0 HB3 SER A 10 4.979 4.753 -13.639 1.00 0.00 H new ATOM 0 HG SER A 10 5.337 6.985 -13.069 1.00 0.00 H new ATOM 145 N THR A 11 3.960 2.629 -12.059 1.00 0.00 N ATOM 146 CA THR A 11 4.024 1.143 -11.956 1.00 0.00 C ATOM 147 C THR A 11 3.940 0.739 -10.480 1.00 0.00 C ATOM 148 O THR A 11 2.867 0.614 -9.925 1.00 0.00 O ATOM 149 CB THR A 11 5.340 0.650 -12.569 1.00 0.00 C ATOM 150 OG1 THR A 11 5.310 0.856 -13.975 1.00 0.00 O ATOM 151 CG2 THR A 11 5.518 -0.840 -12.277 1.00 0.00 C ATOM 0 H THR A 11 4.705 3.129 -11.575 1.00 0.00 H new ATOM 0 HA THR A 11 3.192 0.693 -12.497 1.00 0.00 H new ATOM 0 HB THR A 11 6.172 1.204 -12.135 1.00 0.00 H new ATOM 0 HG1 THR A 11 6.151 0.543 -14.369 1.00 0.00 H new ATOM 0 HG21 THR A 11 6.454 -1.187 -12.714 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.540 -0.999 -11.199 1.00 0.00 H new ATOM 0 HG23 THR A 11 4.687 -1.397 -12.710 1.00 0.00 H new ATOM 159 N LYS A 12 5.060 0.551 -9.830 1.00 0.00 N ATOM 160 CA LYS A 12 5.029 0.175 -8.387 1.00 0.00 C ATOM 161 C LYS A 12 6.002 1.067 -7.604 1.00 0.00 C ATOM 162 O LYS A 12 6.896 0.570 -6.948 1.00 0.00 O ATOM 163 CB LYS A 12 5.451 -1.287 -8.227 1.00 0.00 C ATOM 164 CG LYS A 12 4.752 -2.147 -9.284 1.00 0.00 C ATOM 165 CD LYS A 12 5.804 -2.844 -10.148 1.00 0.00 C ATOM 166 CE LYS A 12 6.314 -4.094 -9.427 1.00 0.00 C ATOM 167 NZ LYS A 12 6.010 -5.300 -10.246 1.00 0.00 N ATOM 0 H LYS A 12 5.991 0.642 -10.236 1.00 0.00 H new ATOM 0 HA LYS A 12 4.017 0.308 -8.004 1.00 0.00 H new ATOM 0 HB2 LYS A 12 6.533 -1.376 -8.329 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.195 -1.642 -7.229 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.113 -2.887 -8.802 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.108 -1.526 -9.906 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.375 -3.118 -11.112 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.632 -2.165 -10.349 1.00 0.00 H new ATOM 0 HE2 LYS A 12 7.388 -4.017 -9.259 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.844 -4.179 -8.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.357 -6.149 -9.756 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.982 -5.376 -10.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.479 -5.219 -11.171 1.00 0.00 H new ATOM 181 N PRO A 13 5.801 2.360 -7.696 1.00 0.00 N ATOM 182 CA PRO A 13 6.651 3.349 -7.004 1.00 0.00 C ATOM 183 C PRO A 13 6.284 3.441 -5.519 1.00 0.00 C ATOM 184 O PRO A 13 5.493 2.669 -5.013 1.00 0.00 O ATOM 185 CB PRO A 13 6.322 4.664 -7.713 1.00 0.00 C ATOM 186 CG PRO A 13 4.928 4.476 -8.354 1.00 0.00 C ATOM 187 CD PRO A 13 4.713 2.959 -8.498 1.00 0.00 C ATOM 0 HA PRO A 13 7.710 3.092 -7.042 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.316 5.495 -7.008 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.070 4.895 -8.471 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.152 4.920 -7.731 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.878 4.969 -9.325 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.733 2.659 -8.127 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.768 2.646 -9.541 1.00 0.00 H new ATOM 195 N GLY A 14 6.847 4.391 -4.824 1.00 0.00 N ATOM 196 CA GLY A 14 6.532 4.553 -3.377 1.00 0.00 C ATOM 197 C GLY A 14 6.797 3.244 -2.633 1.00 0.00 C ATOM 198 O GLY A 14 7.013 2.209 -3.231 1.00 0.00 O ATOM 0 H GLY A 14 7.515 5.065 -5.198 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.140 5.352 -2.952 1.00 0.00 H new ATOM 0 HA3 GLY A 14 5.489 4.846 -3.254 1.00 0.00 H new ATOM 202 N SER A 15 6.780 3.285 -1.328 1.00 0.00 N ATOM 203 CA SER A 15 7.030 2.049 -0.534 1.00 0.00 C ATOM 204 C SER A 15 5.915 1.879 0.502 1.00 0.00 C ATOM 205 O SER A 15 5.526 2.819 1.167 1.00 0.00 O ATOM 206 CB SER A 15 8.377 2.168 0.180 1.00 0.00 C ATOM 207 OG SER A 15 8.746 0.902 0.710 1.00 0.00 O ATOM 0 H SER A 15 6.603 4.125 -0.776 1.00 0.00 H new ATOM 0 HA SER A 15 7.046 1.184 -1.197 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.139 2.519 -0.515 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.312 2.905 0.981 1.00 0.00 H new ATOM 0 HG SER A 15 9.610 0.978 1.166 1.00 0.00 H new ATOM 213 N CYS A 16 5.395 0.689 0.641 1.00 0.00 N ATOM 214 CA CYS A 16 4.305 0.462 1.627 1.00 0.00 C ATOM 215 C CYS A 16 4.848 0.643 3.050 1.00 0.00 C ATOM 216 O CYS A 16 6.042 0.582 3.269 1.00 0.00 O ATOM 217 CB CYS A 16 3.766 -0.958 1.452 1.00 0.00 C ATOM 218 SG CYS A 16 3.241 -1.199 -0.266 1.00 0.00 S ATOM 0 H CYS A 16 5.680 -0.135 0.112 1.00 0.00 H new ATOM 0 HA CYS A 16 3.503 1.181 1.463 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.535 -1.685 1.714 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.926 -1.125 2.127 1.00 0.00 H new ATOM 223 N PRO A 17 3.944 0.872 3.974 1.00 0.00 N ATOM 224 CA PRO A 17 4.280 1.080 5.398 1.00 0.00 C ATOM 225 C PRO A 17 4.544 -0.252 6.117 1.00 0.00 C ATOM 226 O PRO A 17 4.094 -0.461 7.223 1.00 0.00 O ATOM 227 CB PRO A 17 3.027 1.754 5.962 1.00 0.00 C ATOM 228 CG PRO A 17 1.862 1.381 5.014 1.00 0.00 C ATOM 229 CD PRO A 17 2.498 0.956 3.678 1.00 0.00 C ATOM 0 HA PRO A 17 5.188 1.669 5.530 1.00 0.00 H new ATOM 0 HB2 PRO A 17 2.826 1.411 6.977 1.00 0.00 H new ATOM 0 HB3 PRO A 17 3.157 2.835 6.010 1.00 0.00 H new ATOM 0 HG2 PRO A 17 1.266 0.571 5.434 1.00 0.00 H new ATOM 0 HG3 PRO A 17 1.192 2.229 4.871 1.00 0.00 H new ATOM 0 HD2 PRO A 17 2.105 -0.002 3.337 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.294 1.682 2.891 1.00 0.00 H new ATOM 237 N ILE A 18 5.275 -1.143 5.503 1.00 0.00 N ATOM 238 CA ILE A 18 5.581 -2.459 6.145 1.00 0.00 C ATOM 239 C ILE A 18 4.346 -3.009 6.874 1.00 0.00 C ATOM 240 O ILE A 18 4.029 -2.620 7.981 1.00 0.00 O ATOM 241 CB ILE A 18 6.741 -2.294 7.134 1.00 0.00 C ATOM 242 CG1 ILE A 18 6.934 -3.598 7.918 1.00 0.00 C ATOM 243 CG2 ILE A 18 6.448 -1.148 8.108 1.00 0.00 C ATOM 244 CD1 ILE A 18 7.726 -4.592 7.065 1.00 0.00 C ATOM 0 H ILE A 18 5.678 -1.016 4.575 1.00 0.00 H new ATOM 0 HA ILE A 18 5.865 -3.168 5.367 1.00 0.00 H new ATOM 0 HB ILE A 18 7.650 -2.062 6.579 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.463 -3.400 8.850 1.00 0.00 H new ATOM 0 HG13 ILE A 18 5.966 -4.022 8.185 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.279 -1.041 8.805 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.321 -0.220 7.550 1.00 0.00 H new ATOM 0 HG23 ILE A 18 5.535 -1.366 8.663 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.864 -5.519 7.621 1.00 0.00 H new ATOM 0 HD12 ILE A 18 7.179 -4.798 6.145 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.700 -4.167 6.821 1.00 0.00 H new ATOM 256 N ILE A 19 3.659 -3.935 6.266 1.00 0.00 N ATOM 257 CA ILE A 19 2.455 -4.533 6.912 1.00 0.00 C ATOM 258 C ILE A 19 2.577 -6.063 6.836 1.00 0.00 C ATOM 259 O ILE A 19 3.511 -6.578 6.255 1.00 0.00 O ATOM 260 CB ILE A 19 1.207 -4.059 6.165 1.00 0.00 C ATOM 261 CG1 ILE A 19 1.426 -2.629 5.664 1.00 0.00 C ATOM 262 CG2 ILE A 19 -0.006 -4.077 7.096 1.00 0.00 C ATOM 263 CD1 ILE A 19 1.856 -2.659 4.198 1.00 0.00 C ATOM 0 H ILE A 19 3.881 -4.307 5.342 1.00 0.00 H new ATOM 0 HA ILE A 19 2.379 -4.227 7.955 1.00 0.00 H new ATOM 0 HB ILE A 19 1.026 -4.728 5.324 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.509 -2.051 5.772 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.188 -2.135 6.267 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -0.887 -3.737 6.552 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.172 -5.092 7.458 1.00 0.00 H new ATOM 0 HG23 ILE A 19 0.175 -3.415 7.943 1.00 0.00 H new ATOM 0 HD11 ILE A 19 2.011 -1.640 3.843 1.00 0.00 H new ATOM 0 HD12 ILE A 19 2.785 -3.222 4.103 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.079 -3.137 3.601 1.00 0.00 H new ATOM 275 N LEU A 20 1.667 -6.804 7.424 1.00 0.00 N ATOM 276 CA LEU A 20 1.801 -8.293 7.365 1.00 0.00 C ATOM 277 C LEU A 20 0.449 -8.977 7.131 1.00 0.00 C ATOM 278 O LEU A 20 0.257 -9.630 6.131 1.00 0.00 O ATOM 279 CB LEU A 20 2.395 -8.805 8.684 1.00 0.00 C ATOM 280 CG LEU A 20 2.251 -10.337 8.790 1.00 0.00 C ATOM 281 CD1 LEU A 20 0.886 -10.691 9.385 1.00 0.00 C ATOM 282 CD2 LEU A 20 2.382 -10.988 7.406 1.00 0.00 C ATOM 0 H LEU A 20 0.855 -6.452 7.931 1.00 0.00 H new ATOM 0 HA LEU A 20 2.456 -8.535 6.528 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.448 -8.529 8.746 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.891 -8.329 9.525 1.00 0.00 H new ATOM 0 HG LEU A 20 3.044 -10.713 9.437 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.790 -11.774 9.457 1.00 0.00 H new ATOM 0 HD12 LEU A 20 0.797 -10.252 10.379 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.097 -10.299 8.743 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.278 -12.069 7.501 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.602 -10.605 6.748 1.00 0.00 H new ATOM 0 HD23 LEU A 20 3.360 -10.753 6.985 1.00 0.00 H new ATOM 294 N ILE A 21 -0.460 -8.873 8.067 1.00 0.00 N ATOM 295 CA ILE A 21 -1.785 -9.565 7.935 1.00 0.00 C ATOM 296 C ILE A 21 -2.291 -9.522 6.488 1.00 0.00 C ATOM 297 O ILE A 21 -3.068 -8.680 6.116 1.00 0.00 O ATOM 298 CB ILE A 21 -2.790 -8.908 8.895 1.00 0.00 C ATOM 299 CG1 ILE A 21 -2.712 -9.637 10.239 1.00 0.00 C ATOM 300 CG2 ILE A 21 -4.225 -8.986 8.347 1.00 0.00 C ATOM 301 CD1 ILE A 21 -3.549 -10.920 10.193 1.00 0.00 C ATOM 0 H ILE A 21 -0.343 -8.335 8.925 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.669 -10.616 8.200 1.00 0.00 H new ATOM 0 HB ILE A 21 -2.538 -7.854 9.009 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.675 -9.879 10.471 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.073 -8.987 11.036 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -4.909 -8.512 9.051 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -4.277 -8.471 7.388 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -4.507 -10.030 8.214 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.486 -11.430 11.154 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -4.589 -10.669 9.983 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -3.168 -11.575 9.409 1.00 0.00 H new ATOM 313 N ARG A 22 -1.873 -10.448 5.682 1.00 0.00 N ATOM 314 CA ARG A 22 -2.346 -10.468 4.271 1.00 0.00 C ATOM 315 C ARG A 22 -3.724 -11.132 4.217 1.00 0.00 C ATOM 316 O ARG A 22 -4.300 -11.309 3.162 1.00 0.00 O ATOM 317 CB ARG A 22 -1.353 -11.252 3.410 1.00 0.00 C ATOM 318 CG ARG A 22 0.023 -10.585 3.484 1.00 0.00 C ATOM 319 CD ARG A 22 0.511 -10.260 2.072 1.00 0.00 C ATOM 320 NE ARG A 22 1.977 -9.999 2.102 1.00 0.00 N ATOM 321 CZ ARG A 22 2.462 -8.936 1.521 1.00 0.00 C ATOM 322 NH1 ARG A 22 2.609 -8.912 0.225 1.00 0.00 N ATOM 323 NH2 ARG A 22 2.799 -7.897 2.236 1.00 0.00 N ATOM 0 H ARG A 22 -1.224 -11.193 5.935 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.418 -9.450 3.889 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.289 -12.283 3.758 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.698 -11.285 2.377 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.035 -9.673 4.079 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.733 -11.246 3.982 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.292 -11.090 1.400 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.017 -9.388 1.685 1.00 0.00 H new ATOM 0 HE ARG A 22 2.602 -10.651 2.577 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.345 -9.724 -0.333 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.988 -8.081 -0.230 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.683 -7.916 3.249 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.178 -7.066 1.781 1.00 0.00 H new ATOM 337 N CYS A 23 -4.249 -11.503 5.356 1.00 0.00 N ATOM 338 CA CYS A 23 -5.588 -12.164 5.401 1.00 0.00 C ATOM 339 C CYS A 23 -5.755 -13.122 4.226 1.00 0.00 C ATOM 340 O CYS A 23 -6.732 -13.065 3.512 1.00 0.00 O ATOM 341 CB CYS A 23 -6.710 -11.125 5.368 1.00 0.00 C ATOM 342 SG CYS A 23 -6.838 -10.370 3.729 1.00 0.00 S ATOM 0 H CYS A 23 -3.804 -11.375 6.265 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.648 -12.724 6.334 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -7.657 -11.597 5.631 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.520 -10.354 6.115 1.00 0.00 H new ATOM 347 N ALA A 24 -4.822 -14.009 4.020 1.00 0.00 N ATOM 348 CA ALA A 24 -4.959 -14.968 2.887 1.00 0.00 C ATOM 349 C ALA A 24 -6.299 -15.688 3.004 1.00 0.00 C ATOM 350 O ALA A 24 -6.409 -16.732 3.617 1.00 0.00 O ATOM 351 CB ALA A 24 -3.816 -15.984 2.931 1.00 0.00 C ATOM 0 H ALA A 24 -3.977 -14.112 4.582 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.916 -14.429 1.940 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.919 -16.684 2.102 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.862 -15.463 2.850 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.851 -16.531 3.873 1.00 0.00 H new ATOM 357 N MET A 25 -7.320 -15.128 2.424 1.00 0.00 N ATOM 358 CA MET A 25 -8.665 -15.763 2.500 1.00 0.00 C ATOM 359 C MET A 25 -9.244 -15.921 1.085 1.00 0.00 C ATOM 360 O MET A 25 -8.851 -16.805 0.351 1.00 0.00 O ATOM 361 CB MET A 25 -9.582 -14.892 3.363 1.00 0.00 C ATOM 362 CG MET A 25 -9.510 -15.367 4.816 1.00 0.00 C ATOM 363 SD MET A 25 -11.184 -15.490 5.493 1.00 0.00 S ATOM 364 CE MET A 25 -11.263 -17.296 5.585 1.00 0.00 C ATOM 0 H MET A 25 -7.283 -14.255 1.898 1.00 0.00 H new ATOM 0 HA MET A 25 -8.585 -16.752 2.952 1.00 0.00 H new ATOM 0 HB2 MET A 25 -9.280 -13.847 3.295 1.00 0.00 H new ATOM 0 HB3 MET A 25 -10.608 -14.952 2.999 1.00 0.00 H new ATOM 0 HG2 MET A 25 -9.012 -16.335 4.869 1.00 0.00 H new ATOM 0 HG3 MET A 25 -8.917 -14.671 5.409 1.00 0.00 H new ATOM 0 HE1 MET A 25 -12.231 -17.598 5.984 1.00 0.00 H new ATOM 0 HE2 MET A 25 -11.134 -17.717 4.588 1.00 0.00 H new ATOM 0 HE3 MET A 25 -10.471 -17.662 6.238 1.00 0.00 H new ATOM 374 N LEU A 26 -10.175 -15.088 0.685 1.00 0.00 N ATOM 375 CA LEU A 26 -10.748 -15.239 -0.686 1.00 0.00 C ATOM 376 C LEU A 26 -11.516 -13.978 -1.098 1.00 0.00 C ATOM 377 O LEU A 26 -12.413 -14.038 -1.916 1.00 0.00 O ATOM 378 CB LEU A 26 -11.705 -16.433 -0.701 1.00 0.00 C ATOM 379 CG LEU A 26 -12.871 -16.156 0.249 1.00 0.00 C ATOM 380 CD1 LEU A 26 -13.995 -17.159 -0.016 1.00 0.00 C ATOM 381 CD2 LEU A 26 -12.394 -16.297 1.695 1.00 0.00 C ATOM 0 H LEU A 26 -10.557 -14.322 1.240 1.00 0.00 H new ATOM 0 HA LEU A 26 -9.931 -15.397 -1.390 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.076 -16.604 -1.711 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -11.180 -17.339 -0.397 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.241 -15.144 0.084 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.826 -16.962 0.661 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -14.335 -17.060 -1.047 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.626 -18.171 0.148 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.224 -16.100 2.373 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.024 -17.309 1.859 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -11.593 -15.583 1.885 1.00 0.00 H new ATOM 393 N ASN A 27 -11.179 -12.839 -0.556 1.00 0.00 N ATOM 394 CA ASN A 27 -11.907 -11.594 -0.945 1.00 0.00 C ATOM 395 C ASN A 27 -11.618 -10.477 0.063 1.00 0.00 C ATOM 396 O ASN A 27 -12.425 -10.208 0.931 1.00 0.00 O ATOM 397 CB ASN A 27 -13.412 -11.870 -0.973 1.00 0.00 C ATOM 398 CG ASN A 27 -13.890 -11.957 -2.423 1.00 0.00 C ATOM 399 OD1 ASN A 27 -13.688 -11.044 -3.198 1.00 0.00 O ATOM 400 ND2 ASN A 27 -14.520 -13.026 -2.823 1.00 0.00 N ATOM 0 H ASN A 27 -10.438 -12.715 0.134 1.00 0.00 H new ATOM 0 HA ASN A 27 -11.569 -11.281 -1.933 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -13.631 -12.801 -0.451 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -13.947 -11.078 -0.450 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -14.844 -13.096 -3.788 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -14.689 -13.792 -2.171 1.00 0.00 H new ATOM 407 N PRO A 28 -10.479 -9.852 -0.090 1.00 0.00 N ATOM 408 CA PRO A 28 -10.058 -8.748 0.788 1.00 0.00 C ATOM 409 C PRO A 28 -10.763 -7.448 0.382 1.00 0.00 C ATOM 410 O PRO A 28 -11.405 -7.389 -0.647 1.00 0.00 O ATOM 411 CB PRO A 28 -8.550 -8.651 0.545 1.00 0.00 C ATOM 412 CG PRO A 28 -8.289 -9.293 -0.840 1.00 0.00 C ATOM 413 CD PRO A 28 -9.504 -10.188 -1.148 1.00 0.00 C ATOM 0 HA PRO A 28 -10.304 -8.914 1.837 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -8.220 -7.612 0.560 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -7.996 -9.173 1.326 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -8.169 -8.526 -1.606 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -7.370 -9.879 -0.828 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -9.907 -9.985 -2.140 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -9.237 -11.245 -1.123 1.00 0.00 H new ATOM 421 N PRO A 29 -10.619 -6.445 1.209 1.00 0.00 N ATOM 422 CA PRO A 29 -11.228 -5.124 0.972 1.00 0.00 C ATOM 423 C PRO A 29 -10.410 -4.337 -0.057 1.00 0.00 C ATOM 424 O PRO A 29 -9.363 -4.771 -0.493 1.00 0.00 O ATOM 425 CB PRO A 29 -11.160 -4.447 2.344 1.00 0.00 C ATOM 426 CG PRO A 29 -10.034 -5.161 3.127 1.00 0.00 C ATOM 427 CD PRO A 29 -9.833 -6.533 2.456 1.00 0.00 C ATOM 0 HA PRO A 29 -12.242 -5.185 0.578 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -10.948 -3.383 2.242 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -12.112 -4.533 2.867 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.113 -4.578 3.100 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -10.306 -5.279 4.176 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -8.780 -6.725 2.250 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -10.186 -7.344 3.093 1.00 0.00 H new ATOM 435 N ASN A 30 -10.876 -3.183 -0.443 1.00 0.00 N ATOM 436 CA ASN A 30 -10.118 -2.373 -1.436 1.00 0.00 C ATOM 437 C ASN A 30 -10.273 -0.887 -1.104 1.00 0.00 C ATOM 438 O ASN A 30 -11.221 -0.244 -1.507 1.00 0.00 O ATOM 439 CB ASN A 30 -10.659 -2.646 -2.842 1.00 0.00 C ATOM 440 CG ASN A 30 -10.792 -4.155 -3.054 1.00 0.00 C ATOM 441 OD1 ASN A 30 -9.812 -4.836 -3.284 1.00 0.00 O ATOM 442 ND2 ASN A 30 -11.971 -4.711 -2.987 1.00 0.00 N ATOM 0 H ASN A 30 -11.747 -2.766 -0.115 1.00 0.00 H new ATOM 0 HA ASN A 30 -9.063 -2.645 -1.398 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -11.628 -2.163 -2.970 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.989 -2.221 -3.590 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.069 -5.716 -3.128 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.794 -4.140 -2.794 1.00 0.00 H new ATOM 449 N ARG A 31 -9.349 -0.339 -0.362 1.00 0.00 N ATOM 450 CA ARG A 31 -9.439 1.102 0.009 1.00 0.00 C ATOM 451 C ARG A 31 -8.735 1.956 -1.053 1.00 0.00 C ATOM 452 O ARG A 31 -8.848 3.166 -1.060 1.00 0.00 O ATOM 453 CB ARG A 31 -8.768 1.304 1.375 1.00 0.00 C ATOM 454 CG ARG A 31 -8.360 2.772 1.565 1.00 0.00 C ATOM 455 CD ARG A 31 -9.611 3.643 1.630 1.00 0.00 C ATOM 456 NE ARG A 31 -9.224 5.048 1.952 1.00 0.00 N ATOM 457 CZ ARG A 31 -9.398 5.512 3.160 1.00 0.00 C ATOM 458 NH1 ARG A 31 -9.456 4.690 4.172 1.00 0.00 N ATOM 459 NH2 ARG A 31 -9.515 6.797 3.356 1.00 0.00 N ATOM 0 H ARG A 31 -8.533 -0.829 0.004 1.00 0.00 H new ATOM 0 HA ARG A 31 -10.484 1.406 0.065 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -9.452 1.005 2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.889 0.664 1.453 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -7.778 2.883 2.480 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -7.723 3.093 0.741 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.140 3.610 0.678 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -10.294 3.260 2.388 1.00 0.00 H new ATOM 0 HE ARG A 31 -8.824 5.645 1.229 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.365 3.686 4.019 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.592 5.052 5.116 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -9.471 7.440 2.565 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -9.651 7.159 4.300 1.00 0.00 H new ATOM 473 N CYS A 32 -8.008 1.344 -1.948 1.00 0.00 N ATOM 474 CA CYS A 32 -7.305 2.139 -2.995 1.00 0.00 C ATOM 475 C CYS A 32 -7.093 1.282 -4.240 1.00 0.00 C ATOM 476 O CYS A 32 -7.288 0.084 -4.226 1.00 0.00 O ATOM 477 CB CYS A 32 -5.949 2.611 -2.460 1.00 0.00 C ATOM 478 SG CYS A 32 -4.814 1.205 -2.347 1.00 0.00 S ATOM 0 H CYS A 32 -7.871 0.335 -2.000 1.00 0.00 H new ATOM 0 HA CYS A 32 -7.913 3.005 -3.255 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.533 3.374 -3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.074 3.070 -1.479 1.00 0.00 H new ATOM 483 N LEU A 33 -6.692 1.893 -5.318 1.00 0.00 N ATOM 484 CA LEU A 33 -6.466 1.124 -6.569 1.00 0.00 C ATOM 485 C LEU A 33 -6.012 2.086 -7.668 1.00 0.00 C ATOM 486 O LEU A 33 -6.454 2.007 -8.796 1.00 0.00 O ATOM 487 CB LEU A 33 -7.768 0.440 -6.984 1.00 0.00 C ATOM 488 CG LEU A 33 -8.924 1.431 -6.863 1.00 0.00 C ATOM 489 CD1 LEU A 33 -9.691 1.478 -8.185 1.00 0.00 C ATOM 490 CD2 LEU A 33 -9.866 0.983 -5.744 1.00 0.00 C ATOM 0 H LEU A 33 -6.511 2.894 -5.386 1.00 0.00 H new ATOM 0 HA LEU A 33 -5.699 0.366 -6.408 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -7.691 0.078 -8.009 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -7.952 -0.429 -6.352 1.00 0.00 H new ATOM 0 HG LEU A 33 -8.532 2.422 -6.632 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -10.517 2.185 -8.102 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -9.021 1.796 -8.983 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -10.083 0.487 -8.414 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -10.691 1.690 -5.658 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -10.260 -0.007 -5.974 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -9.320 0.946 -4.801 1.00 0.00 H new ATOM 502 N LYS A 34 -5.134 2.995 -7.337 1.00 0.00 N ATOM 503 CA LYS A 34 -4.637 3.975 -8.346 1.00 0.00 C ATOM 504 C LYS A 34 -5.793 4.886 -8.795 1.00 0.00 C ATOM 505 O LYS A 34 -6.267 5.706 -8.033 1.00 0.00 O ATOM 506 CB LYS A 34 -4.039 3.222 -9.539 1.00 0.00 C ATOM 507 CG LYS A 34 -2.637 2.727 -9.173 1.00 0.00 C ATOM 508 CD LYS A 34 -1.996 2.059 -10.391 1.00 0.00 C ATOM 509 CE LYS A 34 -1.389 3.128 -11.301 1.00 0.00 C ATOM 510 NZ LYS A 34 -0.099 2.632 -11.861 1.00 0.00 N ATOM 0 H LYS A 34 -4.737 3.101 -6.403 1.00 0.00 H new ATOM 0 HA LYS A 34 -3.859 4.598 -7.905 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -4.676 2.379 -9.808 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -3.991 3.876 -10.410 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.022 3.562 -8.837 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -2.694 2.020 -8.346 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -1.225 1.359 -10.071 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -2.743 1.483 -10.937 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.080 3.368 -12.109 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.224 4.048 -10.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.263 3.315 -12.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 0.593 2.521 -11.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.252 1.714 -12.324 1.00 0.00 H new ATOM 524 N ASP A 35 -6.256 4.762 -10.013 1.00 0.00 N ATOM 525 CA ASP A 35 -7.376 5.634 -10.471 1.00 0.00 C ATOM 526 C ASP A 35 -7.122 7.077 -10.029 1.00 0.00 C ATOM 527 O ASP A 35 -8.021 7.766 -9.586 1.00 0.00 O ATOM 528 CB ASP A 35 -8.690 5.143 -9.859 1.00 0.00 C ATOM 529 CG ASP A 35 -9.488 4.371 -10.911 1.00 0.00 C ATOM 530 OD1 ASP A 35 -9.239 4.579 -12.086 1.00 0.00 O ATOM 531 OD2 ASP A 35 -10.336 3.585 -10.522 1.00 0.00 O ATOM 0 H ASP A 35 -5.908 4.098 -10.705 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.440 5.593 -11.558 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -8.486 4.503 -9.000 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.272 5.989 -9.495 1.00 0.00 H new ATOM 536 N THR A 36 -5.907 7.542 -10.145 1.00 0.00 N ATOM 537 CA THR A 36 -5.603 8.941 -9.731 1.00 0.00 C ATOM 538 C THR A 36 -6.290 9.243 -8.398 1.00 0.00 C ATOM 539 O THR A 36 -7.242 9.997 -8.336 1.00 0.00 O ATOM 540 CB THR A 36 -6.112 9.911 -10.801 1.00 0.00 C ATOM 541 OG1 THR A 36 -6.651 9.171 -11.888 1.00 0.00 O ATOM 542 CG2 THR A 36 -4.953 10.781 -11.296 1.00 0.00 C ATOM 0 H THR A 36 -5.113 7.014 -10.508 1.00 0.00 H new ATOM 0 HA THR A 36 -4.526 9.059 -9.616 1.00 0.00 H new ATOM 0 HB THR A 36 -6.886 10.550 -10.376 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.979 9.789 -12.574 1.00 0.00 H new ATOM 0 HG21 THR A 36 -5.316 11.471 -12.058 1.00 0.00 H new ATOM 0 HG22 THR A 36 -4.540 11.347 -10.461 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.177 10.145 -11.723 1.00 0.00 H new ATOM 550 N ASP A 37 -5.817 8.661 -7.330 1.00 0.00 N ATOM 551 CA ASP A 37 -6.447 8.916 -6.004 1.00 0.00 C ATOM 552 C ASP A 37 -5.361 9.061 -4.936 1.00 0.00 C ATOM 553 O ASP A 37 -4.187 9.158 -5.238 1.00 0.00 O ATOM 554 CB ASP A 37 -7.364 7.746 -5.641 1.00 0.00 C ATOM 555 CG ASP A 37 -8.683 7.876 -6.404 1.00 0.00 C ATOM 556 OD1 ASP A 37 -9.092 8.998 -6.655 1.00 0.00 O ATOM 557 OD2 ASP A 37 -9.264 6.851 -6.724 1.00 0.00 O ATOM 0 H ASP A 37 -5.023 8.021 -7.318 1.00 0.00 H new ATOM 0 HA ASP A 37 -7.030 9.836 -6.054 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -6.880 6.801 -5.888 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -7.552 7.737 -4.567 1.00 0.00 H new ATOM 562 N CYS A 38 -5.744 9.080 -3.688 1.00 0.00 N ATOM 563 CA CYS A 38 -4.738 9.224 -2.599 1.00 0.00 C ATOM 564 C CYS A 38 -4.032 10.576 -2.739 1.00 0.00 C ATOM 565 O CYS A 38 -2.969 10.661 -3.324 1.00 0.00 O ATOM 566 CB CYS A 38 -3.707 8.096 -2.699 1.00 0.00 C ATOM 567 SG CYS A 38 -4.557 6.516 -2.948 1.00 0.00 S ATOM 0 H CYS A 38 -6.712 9.002 -3.376 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.238 9.170 -1.632 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.023 8.287 -3.526 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.106 8.058 -1.791 1.00 0.00 H new ATOM 572 N PRO A 39 -4.649 11.596 -2.198 1.00 0.00 N ATOM 573 CA PRO A 39 -4.109 12.968 -2.245 1.00 0.00 C ATOM 574 C PRO A 39 -2.978 13.136 -1.225 1.00 0.00 C ATOM 575 O PRO A 39 -2.454 12.174 -0.700 1.00 0.00 O ATOM 576 CB PRO A 39 -5.313 13.840 -1.877 1.00 0.00 C ATOM 577 CG PRO A 39 -6.292 12.927 -1.101 1.00 0.00 C ATOM 578 CD PRO A 39 -5.938 11.477 -1.487 1.00 0.00 C ATOM 0 HA PRO A 39 -3.681 13.227 -3.214 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -5.006 14.688 -1.266 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -5.786 14.246 -2.771 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -6.193 13.077 -0.026 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -7.325 13.156 -1.361 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -5.850 10.841 -0.606 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -6.705 11.036 -2.124 1.00 0.00 H new ATOM 586 N GLY A 40 -2.599 14.352 -0.943 1.00 0.00 N ATOM 587 CA GLY A 40 -1.504 14.582 0.043 1.00 0.00 C ATOM 588 C GLY A 40 -0.262 13.790 -0.372 1.00 0.00 C ATOM 589 O GLY A 40 0.171 13.845 -1.506 1.00 0.00 O ATOM 0 H GLY A 40 -2.999 15.196 -1.352 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.268 15.645 0.098 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.827 14.276 1.038 1.00 0.00 H new ATOM 593 N ILE A 41 0.316 13.054 0.540 1.00 0.00 N ATOM 594 CA ILE A 41 1.531 12.260 0.199 1.00 0.00 C ATOM 595 C ILE A 41 1.273 10.781 0.493 1.00 0.00 C ATOM 596 O ILE A 41 1.878 10.198 1.371 1.00 0.00 O ATOM 597 CB ILE A 41 2.712 12.747 1.042 1.00 0.00 C ATOM 598 CG1 ILE A 41 3.883 11.772 0.892 1.00 0.00 C ATOM 599 CG2 ILE A 41 2.294 12.813 2.512 1.00 0.00 C ATOM 600 CD1 ILE A 41 5.202 12.545 0.949 1.00 0.00 C ATOM 0 H ILE A 41 -0.001 12.969 1.506 1.00 0.00 H new ATOM 0 HA ILE A 41 1.762 12.386 -0.859 1.00 0.00 H new ATOM 0 HB ILE A 41 3.016 13.737 0.703 1.00 0.00 H new ATOM 0 HG12 ILE A 41 3.852 11.025 1.686 1.00 0.00 H new ATOM 0 HG13 ILE A 41 3.804 11.235 -0.054 1.00 0.00 H new ATOM 0 HG21 ILE A 41 3.134 13.160 3.114 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.459 13.505 2.622 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.991 11.822 2.849 1.00 0.00 H new ATOM 0 HD11 ILE A 41 6.035 11.851 0.842 1.00 0.00 H new ATOM 0 HD12 ILE A 41 5.231 13.275 0.140 1.00 0.00 H new ATOM 0 HD13 ILE A 41 5.280 13.061 1.906 1.00 0.00 H new ATOM 612 N LYS A 42 0.375 10.170 -0.231 1.00 0.00 N ATOM 613 CA LYS A 42 0.078 8.730 0.011 1.00 0.00 C ATOM 614 C LYS A 42 0.351 7.925 -1.261 1.00 0.00 C ATOM 615 O LYS A 42 1.028 8.376 -2.164 1.00 0.00 O ATOM 616 CB LYS A 42 -1.392 8.573 0.405 1.00 0.00 C ATOM 617 CG LYS A 42 -1.727 9.552 1.531 1.00 0.00 C ATOM 618 CD LYS A 42 -2.082 8.770 2.797 1.00 0.00 C ATOM 619 CE LYS A 42 -1.284 9.321 3.979 1.00 0.00 C ATOM 620 NZ LYS A 42 -1.544 8.487 5.185 1.00 0.00 N ATOM 0 H LYS A 42 -0.165 10.605 -0.979 1.00 0.00 H new ATOM 0 HA LYS A 42 0.715 8.361 0.815 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -2.032 8.761 -0.457 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -1.585 7.550 0.729 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -0.878 10.208 1.722 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -2.562 10.189 1.238 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -3.150 8.849 2.998 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.861 7.712 2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -0.219 9.319 3.745 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -1.567 10.356 4.172 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -1.001 8.861 5.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -2.559 8.510 5.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -1.253 7.506 4.998 1.00 0.00 H new ATOM 634 N LYS A 43 -0.174 6.733 -1.337 1.00 0.00 N ATOM 635 CA LYS A 43 0.047 5.889 -2.546 1.00 0.00 C ATOM 636 C LYS A 43 -0.649 4.541 -2.349 1.00 0.00 C ATOM 637 O LYS A 43 -0.383 3.826 -1.404 1.00 0.00 O ATOM 638 CB LYS A 43 1.546 5.662 -2.747 1.00 0.00 C ATOM 639 CG LYS A 43 1.821 5.360 -4.222 1.00 0.00 C ATOM 640 CD LYS A 43 1.458 3.904 -4.521 1.00 0.00 C ATOM 641 CE LYS A 43 1.890 3.554 -5.946 1.00 0.00 C ATOM 642 NZ LYS A 43 0.710 3.072 -6.718 1.00 0.00 N ATOM 0 H LYS A 43 -0.749 6.305 -0.611 1.00 0.00 H new ATOM 0 HA LYS A 43 -0.362 6.392 -3.423 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.104 6.545 -2.435 1.00 0.00 H new ATOM 0 HB3 LYS A 43 1.886 4.834 -2.125 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.239 6.029 -4.856 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.872 5.538 -4.451 1.00 0.00 H new ATOM 0 HD2 LYS A 43 1.949 3.242 -3.808 1.00 0.00 H new ATOM 0 HD3 LYS A 43 0.384 3.755 -4.408 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.323 4.429 -6.431 1.00 0.00 H new ATOM 0 HE3 LYS A 43 2.663 2.786 -5.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.003 2.834 -7.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 0.316 2.227 -6.258 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -0.013 3.819 -6.749 1.00 0.00 H new ATOM 656 N CYS A 44 -1.542 4.192 -3.232 1.00 0.00 N ATOM 657 CA CYS A 44 -2.262 2.895 -3.093 1.00 0.00 C ATOM 658 C CYS A 44 -1.262 1.758 -2.863 1.00 0.00 C ATOM 659 O CYS A 44 -0.773 1.147 -3.793 1.00 0.00 O ATOM 660 CB CYS A 44 -3.063 2.622 -4.367 1.00 0.00 C ATOM 661 SG CYS A 44 -3.986 1.077 -4.184 1.00 0.00 S ATOM 0 H CYS A 44 -1.805 4.749 -4.045 1.00 0.00 H new ATOM 0 HA CYS A 44 -2.936 2.950 -2.238 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -3.749 3.446 -4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -2.392 2.557 -5.224 1.00 0.00 H new ATOM 666 N CYS A 45 -0.971 1.465 -1.625 1.00 0.00 N ATOM 667 CA CYS A 45 -0.021 0.359 -1.317 1.00 0.00 C ATOM 668 C CYS A 45 -0.819 -0.837 -0.792 1.00 0.00 C ATOM 669 O CYS A 45 -2.026 -0.884 -0.913 1.00 0.00 O ATOM 670 CB CYS A 45 0.977 0.828 -0.259 1.00 0.00 C ATOM 671 SG CYS A 45 2.672 0.643 -0.875 1.00 0.00 S ATOM 0 H CYS A 45 -1.352 1.946 -0.810 1.00 0.00 H new ATOM 0 HA CYS A 45 0.526 0.069 -2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 45 0.786 1.871 -0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 45 0.849 0.248 0.655 1.00 0.00 H new ATOM 676 N GLU A 46 -0.165 -1.802 -0.212 1.00 0.00 N ATOM 677 CA GLU A 46 -0.903 -2.986 0.314 1.00 0.00 C ATOM 678 C GLU A 46 -0.695 -3.081 1.823 1.00 0.00 C ATOM 679 O GLU A 46 0.365 -3.447 2.287 1.00 0.00 O ATOM 680 CB GLU A 46 -0.374 -4.255 -0.361 1.00 0.00 C ATOM 681 CG GLU A 46 -1.191 -5.463 0.101 1.00 0.00 C ATOM 682 CD GLU A 46 -1.657 -6.262 -1.118 1.00 0.00 C ATOM 683 OE1 GLU A 46 -0.806 -6.717 -1.864 1.00 0.00 O ATOM 684 OE2 GLU A 46 -2.858 -6.406 -1.283 1.00 0.00 O ATOM 0 H GLU A 46 0.846 -1.824 -0.079 1.00 0.00 H new ATOM 0 HA GLU A 46 -1.967 -2.881 0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.436 -4.155 -1.445 1.00 0.00 H new ATOM 0 HB3 GLU A 46 0.678 -4.399 -0.114 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.588 -6.094 0.754 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -2.051 -5.132 0.683 1.00 0.00 H new ATOM 691 N GLY A 47 -1.692 -2.746 2.594 1.00 0.00 N ATOM 692 CA GLY A 47 -1.537 -2.810 4.073 1.00 0.00 C ATOM 693 C GLY A 47 -2.126 -4.110 4.608 1.00 0.00 C ATOM 694 O GLY A 47 -3.281 -4.176 4.980 1.00 0.00 O ATOM 0 H GLY A 47 -2.605 -2.432 2.265 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -0.482 -2.744 4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -2.036 -1.959 4.536 1.00 0.00 H new ATOM 698 N SER A 48 -1.333 -5.138 4.663 1.00 0.00 N ATOM 699 CA SER A 48 -1.820 -6.440 5.189 1.00 0.00 C ATOM 700 C SER A 48 -3.032 -6.907 4.377 1.00 0.00 C ATOM 701 O SER A 48 -2.888 -7.479 3.314 1.00 0.00 O ATOM 702 CB SER A 48 -2.192 -6.295 6.675 1.00 0.00 C ATOM 703 OG SER A 48 -2.406 -4.926 6.991 1.00 0.00 O ATOM 0 H SER A 48 -0.358 -5.133 4.363 1.00 0.00 H new ATOM 0 HA SER A 48 -1.030 -7.185 5.097 1.00 0.00 H new ATOM 0 HB2 SER A 48 -3.091 -6.872 6.891 1.00 0.00 H new ATOM 0 HB3 SER A 48 -1.396 -6.701 7.299 1.00 0.00 H new ATOM 0 HG SER A 48 -3.238 -4.620 6.574 1.00 0.00 H new ATOM 709 N CYS A 49 -4.222 -6.695 4.868 1.00 0.00 N ATOM 710 CA CYS A 49 -5.417 -7.156 4.116 1.00 0.00 C ATOM 711 C CYS A 49 -6.044 -5.985 3.359 1.00 0.00 C ATOM 712 O CYS A 49 -6.488 -5.020 3.948 1.00 0.00 O ATOM 713 CB CYS A 49 -6.446 -7.736 5.082 1.00 0.00 C ATOM 714 SG CYS A 49 -7.710 -8.598 4.124 1.00 0.00 S ATOM 0 H CYS A 49 -4.416 -6.225 5.752 1.00 0.00 H new ATOM 0 HA CYS A 49 -5.109 -7.923 3.406 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -5.966 -8.422 5.780 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -6.897 -6.942 5.676 1.00 0.00 H new ATOM 719 N GLY A 50 -6.094 -6.065 2.058 1.00 0.00 N ATOM 720 CA GLY A 50 -6.705 -4.961 1.267 1.00 0.00 C ATOM 721 C GLY A 50 -5.705 -3.812 1.106 1.00 0.00 C ATOM 722 O GLY A 50 -4.943 -3.506 2.000 1.00 0.00 O ATOM 0 H GLY A 50 -5.738 -6.847 1.509 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -7.008 -5.330 0.287 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -7.606 -4.602 1.765 1.00 0.00 H new ATOM 726 N MET A 51 -5.712 -3.173 -0.032 1.00 0.00 N ATOM 727 CA MET A 51 -4.774 -2.038 -0.265 1.00 0.00 C ATOM 728 C MET A 51 -5.416 -0.739 0.232 1.00 0.00 C ATOM 729 O MET A 51 -6.593 -0.690 0.522 1.00 0.00 O ATOM 730 CB MET A 51 -4.492 -1.915 -1.767 1.00 0.00 C ATOM 731 CG MET A 51 -3.822 -3.195 -2.273 1.00 0.00 C ATOM 732 SD MET A 51 -4.480 -3.610 -3.909 1.00 0.00 S ATOM 733 CE MET A 51 -2.931 -4.188 -4.645 1.00 0.00 C ATOM 0 H MET A 51 -6.330 -3.389 -0.814 1.00 0.00 H new ATOM 0 HA MET A 51 -3.843 -2.218 0.272 1.00 0.00 H new ATOM 0 HB2 MET A 51 -5.422 -1.741 -2.308 1.00 0.00 H new ATOM 0 HB3 MET A 51 -3.848 -1.056 -1.957 1.00 0.00 H new ATOM 0 HG2 MET A 51 -2.742 -3.057 -2.327 1.00 0.00 H new ATOM 0 HG3 MET A 51 -4.004 -4.014 -1.577 1.00 0.00 H new ATOM 0 HE1 MET A 51 -3.111 -4.499 -5.674 1.00 0.00 H new ATOM 0 HE2 MET A 51 -2.199 -3.381 -4.632 1.00 0.00 H new ATOM 0 HE3 MET A 51 -2.549 -5.033 -4.072 1.00 0.00 H new ATOM 743 N ALA A 52 -4.651 0.315 0.322 1.00 0.00 N ATOM 744 CA ALA A 52 -5.214 1.617 0.786 1.00 0.00 C ATOM 745 C ALA A 52 -4.185 2.719 0.531 1.00 0.00 C ATOM 746 O ALA A 52 -3.009 2.455 0.395 1.00 0.00 O ATOM 747 CB ALA A 52 -5.527 1.545 2.282 1.00 0.00 C ATOM 0 H ALA A 52 -3.657 0.331 0.094 1.00 0.00 H new ATOM 0 HA ALA A 52 -6.134 1.833 0.242 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.938 2.499 2.614 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -6.254 0.754 2.464 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -4.612 1.331 2.835 1.00 0.00 H new ATOM 753 N CYS A 53 -4.607 3.952 0.462 1.00 0.00 N ATOM 754 CA CYS A 53 -3.634 5.047 0.216 1.00 0.00 C ATOM 755 C CYS A 53 -2.656 5.124 1.390 1.00 0.00 C ATOM 756 O CYS A 53 -2.922 5.751 2.396 1.00 0.00 O ATOM 757 CB CYS A 53 -4.384 6.371 0.074 1.00 0.00 C ATOM 758 SG CYS A 53 -5.613 6.235 -1.249 1.00 0.00 S ATOM 0 H CYS A 53 -5.579 4.245 0.565 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.080 4.851 -0.702 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.874 6.626 1.014 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.683 7.175 -0.149 1.00 0.00 H new ATOM 763 N PHE A 54 -1.529 4.477 1.269 1.00 0.00 N ATOM 764 CA PHE A 54 -0.530 4.495 2.373 1.00 0.00 C ATOM 765 C PHE A 54 0.494 5.604 2.136 1.00 0.00 C ATOM 766 O PHE A 54 0.451 6.304 1.145 1.00 0.00 O ATOM 767 CB PHE A 54 0.197 3.152 2.410 1.00 0.00 C ATOM 768 CG PHE A 54 -0.769 2.064 2.804 1.00 0.00 C ATOM 769 CD1 PHE A 54 -1.126 1.912 4.144 1.00 0.00 C ATOM 770 CD2 PHE A 54 -1.300 1.203 1.834 1.00 0.00 C ATOM 771 CE1 PHE A 54 -2.013 0.902 4.525 1.00 0.00 C ATOM 772 CE2 PHE A 54 -2.187 0.188 2.214 1.00 0.00 C ATOM 773 CZ PHE A 54 -2.544 0.039 3.560 1.00 0.00 C ATOM 0 H PHE A 54 -1.257 3.935 0.449 1.00 0.00 H new ATOM 0 HA PHE A 54 -1.044 4.674 3.317 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.628 2.933 1.433 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.023 3.194 3.120 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.715 2.577 4.889 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -1.026 1.322 0.796 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -2.288 0.788 5.563 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -2.595 -0.479 1.470 1.00 0.00 H new ATOM 0 HZ PHE A 54 -3.229 -0.742 3.853 1.00 0.00 H new ATOM 783 N VAL A 55 1.426 5.757 3.038 1.00 0.00 N ATOM 784 CA VAL A 55 2.465 6.809 2.867 1.00 0.00 C ATOM 785 C VAL A 55 3.754 6.151 2.357 1.00 0.00 C ATOM 786 O VAL A 55 4.196 5.163 2.911 1.00 0.00 O ATOM 787 CB VAL A 55 2.732 7.482 4.216 1.00 0.00 C ATOM 788 CG1 VAL A 55 2.907 6.411 5.296 1.00 0.00 C ATOM 789 CG2 VAL A 55 4.011 8.318 4.123 1.00 0.00 C ATOM 0 H VAL A 55 1.511 5.197 3.886 1.00 0.00 H new ATOM 0 HA VAL A 55 2.124 7.558 2.152 1.00 0.00 H new ATOM 0 HB VAL A 55 1.891 8.126 4.473 1.00 0.00 H new ATOM 0 HG11 VAL A 55 3.097 6.890 6.256 1.00 0.00 H new ATOM 0 HG12 VAL A 55 2.000 5.811 5.363 1.00 0.00 H new ATOM 0 HG13 VAL A 55 3.749 5.769 5.038 1.00 0.00 H new ATOM 0 HG21 VAL A 55 4.203 8.798 5.083 1.00 0.00 H new ATOM 0 HG22 VAL A 55 4.850 7.672 3.867 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.892 9.081 3.353 1.00 0.00 H new ATOM 799 N PRO A 56 4.319 6.707 1.311 1.00 0.00 N ATOM 800 CA PRO A 56 5.553 6.177 0.708 1.00 0.00 C ATOM 801 C PRO A 56 6.773 6.589 1.535 1.00 0.00 C ATOM 802 O PRO A 56 6.737 7.552 2.274 1.00 0.00 O ATOM 803 CB PRO A 56 5.589 6.830 -0.676 1.00 0.00 C ATOM 804 CG PRO A 56 4.716 8.103 -0.579 1.00 0.00 C ATOM 805 CD PRO A 56 3.787 7.909 0.635 1.00 0.00 C ATOM 0 HA PRO A 56 5.571 5.088 0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 56 6.611 7.080 -0.961 1.00 0.00 H new ATOM 0 HB3 PRO A 56 5.203 6.151 -1.436 1.00 0.00 H new ATOM 0 HG2 PRO A 56 5.337 8.990 -0.454 1.00 0.00 H new ATOM 0 HG3 PRO A 56 4.137 8.246 -1.491 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.806 8.777 1.294 1.00 0.00 H new ATOM 0 HD3 PRO A 56 2.752 7.766 0.325 1.00 0.00 H new ATOM 813 N GLN A 57 7.851 5.868 1.413 1.00 0.00 N ATOM 814 CA GLN A 57 9.072 6.217 2.189 1.00 0.00 C ATOM 815 C GLN A 57 9.330 7.721 2.081 1.00 0.00 C ATOM 816 O GLN A 57 8.800 8.329 1.166 1.00 0.00 O ATOM 817 CB GLN A 57 10.268 5.451 1.621 1.00 0.00 C ATOM 818 CG GLN A 57 10.526 5.907 0.185 1.00 0.00 C ATOM 819 CD GLN A 57 11.971 6.388 0.055 1.00 0.00 C ATOM 820 OE1 GLN A 57 12.221 7.467 -0.444 1.00 0.00 O ATOM 821 NE2 GLN A 57 12.940 5.628 0.487 1.00 0.00 N ATOM 822 OXT GLN A 57 10.053 8.240 2.915 1.00 0.00 O ATOM 0 H GLN A 57 7.939 5.051 0.809 1.00 0.00 H new ATOM 0 HA GLN A 57 8.931 5.948 3.236 1.00 0.00 H new ATOM 0 HB2 GLN A 57 11.152 5.627 2.235 1.00 0.00 H new ATOM 0 HB3 GLN A 57 10.072 4.379 1.644 1.00 0.00 H new ATOM 0 HG2 GLN A 57 10.341 5.086 -0.507 1.00 0.00 H new ATOM 0 HG3 GLN A 57 9.839 6.710 -0.082 1.00 0.00 H new ATOM 0 HE21 GLN A 57 12.730 4.722 0.906 1.00 0.00 H new ATOM 0 HE22 GLN A 57 13.908 5.940 0.406 1.00 0.00 H new