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 Set 1.1: A 31 THR OG1 : rot -109:sc= -0.353 USER MOD Set 1.2: A 32 SER OG : rot 136:sc= 1.42 USER MOD Set 2.1: A 29 TYR OH : rot -62:sc= 0.583 USER MOD Set 2.2: A 49 GLN : amide:sc= 0.273 K(o=0.86,f=-4.7!) USER MOD Set 3.1: A 22 GLN : amide:sc= -0.0944 K(o=-0.4,f=-1.3) USER MOD Set 3.2: A 65 GLN : amide:sc= -0.307 K(o=-0.4,f=-2.4!) USER MOD Single : A 15 TYR OH : rot -80:sc= 1.13 USER MOD Single : A 16 GLN : amide:sc= -2.86! C(o=-2.9!,f=-11!) USER MOD Single : A 17 LYS NZ :NH3+ -151:sc= -0.0347 (180deg=-0.982) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.028) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -21:sc= -2.97 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -155:sc= -0.117 (180deg=-0.339) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -178:sc= -6.52! (180deg=-6.6!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.535 -8.733 -6.470 1.00 0.00 N ATOM 164 CA CYS A 11 -3.084 -9.328 -5.254 1.00 0.00 C ATOM 165 C CYS A 11 -2.216 -8.971 -4.050 1.00 0.00 C ATOM 166 O CYS A 11 -1.266 -8.197 -4.157 1.00 0.00 O ATOM 167 CB CYS A 11 -3.142 -10.854 -5.380 1.00 0.00 C ATOM 168 SG CYS A 11 -4.047 -11.319 -6.880 1.00 0.00 S ATOM 0 HA CYS A 11 -4.091 -8.934 -5.114 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.132 -11.263 -5.413 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.630 -11.281 -4.504 1.00 0.00 H new ATOM 173 N CYS A 12 -2.553 -9.554 -2.902 1.00 0.00 N ATOM 174 CA CYS A 12 -1.798 -9.303 -1.677 1.00 0.00 C ATOM 175 C CYS A 12 -1.623 -10.601 -0.896 1.00 0.00 C ATOM 176 O CYS A 12 -2.371 -11.560 -1.083 1.00 0.00 O ATOM 177 CB CYS A 12 -2.524 -8.290 -0.787 1.00 0.00 C ATOM 178 SG CYS A 12 -2.102 -6.607 -1.303 1.00 0.00 S ATOM 0 H CYS A 12 -3.337 -10.198 -2.794 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.825 -8.901 -1.960 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.601 -8.441 -0.853 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.244 -8.442 0.255 1.00 0.00 H new ATOM 183 N LEU A 13 -0.630 -10.618 -0.013 1.00 0.00 N ATOM 184 CA LEU A 13 -0.366 -11.799 0.804 1.00 0.00 C ATOM 185 C LEU A 13 -0.384 -11.420 2.279 1.00 0.00 C ATOM 186 O LEU A 13 -1.028 -12.073 3.100 1.00 0.00 O ATOM 187 CB LEU A 13 0.997 -12.402 0.457 1.00 0.00 C ATOM 188 CG LEU A 13 1.164 -13.880 0.818 1.00 0.00 C ATOM 189 CD1 LEU A 13 2.468 -14.408 0.219 1.00 0.00 C ATOM 190 CD2 LEU A 13 1.206 -14.030 2.341 1.00 0.00 C ATOM 0 H LEU A 13 0.001 -9.835 0.155 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.142 -12.537 0.601 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.167 -12.284 -0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.771 -11.829 0.968 1.00 0.00 H new ATOM 0 HG LEU A 13 0.324 -14.449 0.418 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.587 -15.461 0.476 1.00 0.00 H new ATOM 0 HD12 LEU A 13 2.440 -14.300 -0.865 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.308 -13.840 0.618 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.325 -15.082 2.600 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.046 -13.461 2.740 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.277 -13.654 2.769 1.00 0.00 H new ATOM 202 N GLY A 14 0.325 -10.344 2.595 1.00 0.00 N ATOM 203 CA GLY A 14 0.389 -9.851 3.966 1.00 0.00 C ATOM 204 C GLY A 14 0.245 -8.337 3.980 1.00 0.00 C ATOM 205 O GLY A 14 0.645 -7.654 3.038 1.00 0.00 O ATOM 0 H GLY A 14 0.863 -9.797 1.923 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.402 -10.306 4.562 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.337 -10.139 4.421 1.00 0.00 H new ATOM 209 N TYR A 15 -0.337 -7.818 5.054 1.00 0.00 N ATOM 210 CA TYR A 15 -0.533 -6.376 5.169 1.00 0.00 C ATOM 211 C TYR A 15 0.657 -5.722 5.856 1.00 0.00 C ATOM 212 O TYR A 15 1.501 -6.392 6.452 1.00 0.00 O ATOM 213 CB TYR A 15 -1.793 -6.061 5.971 1.00 0.00 C ATOM 214 CG TYR A 15 -3.006 -6.540 5.217 1.00 0.00 C ATOM 215 CD1 TYR A 15 -3.473 -7.849 5.388 1.00 0.00 C ATOM 216 CD2 TYR A 15 -3.666 -5.671 4.347 1.00 0.00 C ATOM 217 CE1 TYR A 15 -4.602 -8.285 4.683 1.00 0.00 C ATOM 218 CE2 TYR A 15 -4.793 -6.102 3.643 1.00 0.00 C ATOM 219 CZ TYR A 15 -5.263 -7.410 3.811 1.00 0.00 C ATOM 220 OH TYR A 15 -6.377 -7.838 3.119 1.00 0.00 O ATOM 0 H TYR A 15 -0.677 -8.362 5.847 1.00 0.00 H new ATOM 0 HA TYR A 15 -0.635 -5.980 4.159 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.745 -6.544 6.947 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.864 -4.988 6.149 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.963 -8.521 6.062 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -3.304 -4.662 4.218 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.963 -9.295 4.811 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -5.301 -5.427 2.970 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.097 -8.365 2.341 1.00 0.00 H new ATOM 230 N GLN A 16 0.702 -4.399 5.772 1.00 0.00 N ATOM 231 CA GLN A 16 1.783 -3.641 6.392 1.00 0.00 C ATOM 232 C GLN A 16 1.586 -3.605 7.907 1.00 0.00 C ATOM 233 O GLN A 16 0.468 -3.466 8.402 1.00 0.00 O ATOM 234 CB GLN A 16 1.818 -2.205 5.838 1.00 0.00 C ATOM 235 CG GLN A 16 2.910 -1.379 6.531 1.00 0.00 C ATOM 236 CD GLN A 16 4.276 -2.018 6.291 1.00 0.00 C ATOM 237 OE1 GLN A 16 4.657 -2.962 6.982 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.043 -1.554 5.343 1.00 0.00 N ATOM 0 H GLN A 16 0.009 -3.831 5.285 1.00 0.00 H new ATOM 0 HA GLN A 16 2.730 -4.129 6.161 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.001 -2.229 4.764 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.848 -1.730 5.985 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.904 -0.358 6.148 1.00 0.00 H new ATOM 0 HG3 GLN A 16 2.709 -1.320 7.601 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.728 -0.771 4.769 1.00 0.00 H new ATOM 0 HE22 GLN A 16 5.957 -1.974 5.175 1.00 0.00 H new ATOM 247 N LYS A 17 2.692 -3.729 8.631 1.00 0.00 N ATOM 248 CA LYS A 17 2.644 -3.707 10.089 1.00 0.00 C ATOM 249 C LYS A 17 3.126 -2.361 10.634 1.00 0.00 C ATOM 250 O LYS A 17 2.846 -2.012 11.781 1.00 0.00 O ATOM 251 CB LYS A 17 3.518 -4.820 10.669 1.00 0.00 C ATOM 252 CG LYS A 17 3.096 -5.102 12.112 1.00 0.00 C ATOM 253 CD LYS A 17 4.013 -6.167 12.714 1.00 0.00 C ATOM 254 CE LYS A 17 5.176 -5.490 13.440 1.00 0.00 C ATOM 255 NZ LYS A 17 6.317 -5.316 12.497 1.00 0.00 N ATOM 0 H LYS A 17 3.626 -3.845 8.237 1.00 0.00 H new ATOM 0 HA LYS A 17 1.607 -3.861 10.387 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.421 -5.724 10.067 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.567 -4.527 10.637 1.00 0.00 H new ATOM 0 HG2 LYS A 17 3.147 -4.187 12.702 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.060 -5.441 12.139 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.453 -6.794 13.408 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.392 -6.821 11.929 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.861 -4.522 13.829 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.485 -6.092 14.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 7.211 -5.334 13.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 6.312 -6.088 11.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 6.225 -4.404 12.005 1.00 0.00 H new ATOM 269 N ARG A 18 3.856 -1.605 9.809 1.00 0.00 N ATOM 270 CA ARG A 18 4.363 -0.305 10.244 1.00 0.00 C ATOM 271 C ARG A 18 3.700 0.825 9.446 1.00 0.00 C ATOM 272 O ARG A 18 3.435 0.671 8.256 1.00 0.00 O ATOM 273 CB ARG A 18 5.878 -0.230 10.047 1.00 0.00 C ATOM 274 CG ARG A 18 6.564 -1.239 10.969 1.00 0.00 C ATOM 275 CD ARG A 18 8.017 -0.819 11.196 1.00 0.00 C ATOM 276 NE ARG A 18 8.104 0.185 12.260 1.00 0.00 N ATOM 277 CZ ARG A 18 9.237 0.857 12.513 1.00 0.00 C ATOM 278 NH1 ARG A 18 10.326 0.645 11.814 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.255 1.741 13.474 1.00 0.00 N ATOM 0 H ARG A 18 4.104 -1.866 8.855 1.00 0.00 H new ATOM 0 HA ARG A 18 4.127 -0.189 11.302 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.131 -0.441 9.008 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.234 0.777 10.264 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.037 -1.293 11.922 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.527 -2.235 10.527 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.616 -1.690 11.461 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.433 -0.415 10.273 1.00 0.00 H new ATOM 0 HE ARG A 18 7.278 0.379 12.826 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.323 -0.042 11.060 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.176 1.168 12.024 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.413 1.914 14.023 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.111 2.258 13.675 1.00 0.00 H new ATOM 293 N PRO A 19 3.423 1.977 10.080 1.00 0.00 N ATOM 294 CA PRO A 19 2.788 3.111 9.382 1.00 0.00 C ATOM 295 C PRO A 19 3.789 3.947 8.591 1.00 0.00 C ATOM 296 O PRO A 19 4.716 4.531 9.153 1.00 0.00 O ATOM 297 CB PRO A 19 2.195 3.912 10.534 1.00 0.00 C ATOM 298 CG PRO A 19 2.988 3.554 11.786 1.00 0.00 C ATOM 299 CD PRO A 19 3.717 2.235 11.509 1.00 0.00 C ATOM 0 HA PRO A 19 2.058 2.792 8.638 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.257 4.981 10.332 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.140 3.673 10.666 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.701 4.343 12.027 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.324 3.452 12.644 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.788 2.322 11.690 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.350 1.431 12.147 1.00 0.00 H new ATOM 307 N LEU A 20 3.591 3.992 7.276 1.00 0.00 N ATOM 308 CA LEU A 20 4.484 4.756 6.407 1.00 0.00 C ATOM 309 C LEU A 20 4.087 6.237 6.407 1.00 0.00 C ATOM 310 O LEU A 20 2.899 6.560 6.458 1.00 0.00 O ATOM 311 CB LEU A 20 4.429 4.228 4.967 1.00 0.00 C ATOM 312 CG LEU A 20 4.136 2.730 4.819 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.269 2.327 3.349 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.133 1.927 5.658 1.00 0.00 C ATOM 0 H LEU A 20 2.830 3.515 6.793 1.00 0.00 H new ATOM 0 HA LEU A 20 5.498 4.645 6.792 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.665 4.784 4.424 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.382 4.442 4.484 1.00 0.00 H new ATOM 0 HG LEU A 20 3.123 2.524 5.164 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.061 1.262 3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.559 2.897 2.750 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.282 2.534 3.005 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.924 0.863 5.552 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.147 2.133 5.315 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.040 2.212 6.706 1.00 0.00 H new ATOM 326 N PRO A 21 5.063 7.161 6.347 1.00 0.00 N ATOM 327 CA PRO A 21 4.764 8.604 6.339 1.00 0.00 C ATOM 328 C PRO A 21 4.426 9.125 4.945 1.00 0.00 C ATOM 329 O PRO A 21 5.041 8.731 3.955 1.00 0.00 O ATOM 330 CB PRO A 21 6.072 9.209 6.832 1.00 0.00 C ATOM 331 CG PRO A 21 7.177 8.204 6.520 1.00 0.00 C ATOM 332 CD PRO A 21 6.509 6.845 6.285 1.00 0.00 C ATOM 0 HA PRO A 21 3.893 8.853 6.945 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.266 10.161 6.338 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.024 9.409 7.902 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.739 8.513 5.638 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.886 8.145 7.346 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.787 6.422 5.320 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.795 6.119 7.046 1.00 0.00 H new ATOM 340 N GLN A 22 3.452 10.026 4.881 1.00 0.00 N ATOM 341 CA GLN A 22 3.053 10.610 3.603 1.00 0.00 C ATOM 342 C GLN A 22 4.161 11.513 3.041 1.00 0.00 C ATOM 343 O GLN A 22 4.116 11.911 1.877 1.00 0.00 O ATOM 344 CB GLN A 22 1.777 11.435 3.774 1.00 0.00 C ATOM 345 CG GLN A 22 1.142 11.690 2.405 1.00 0.00 C ATOM 346 CD GLN A 22 0.494 13.071 2.391 1.00 0.00 C ATOM 347 OE1 GLN A 22 -0.146 13.472 3.363 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.624 13.829 1.338 1.00 0.00 N ATOM 0 H GLN A 22 2.929 10.366 5.688 1.00 0.00 H new ATOM 0 HA GLN A 22 2.873 9.792 2.905 1.00 0.00 H new ATOM 0 HB2 GLN A 22 1.075 10.907 4.419 1.00 0.00 H new ATOM 0 HB3 GLN A 22 2.007 12.382 4.261 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.899 11.625 1.624 1.00 0.00 H new ATOM 0 HG3 GLN A 22 0.396 10.925 2.191 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.154 13.497 0.533 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.195 14.754 1.320 1.00 0.00 H new ATOM 357 N VAL A 23 5.151 11.840 3.880 1.00 0.00 N ATOM 358 CA VAL A 23 6.258 12.700 3.463 1.00 0.00 C ATOM 359 C VAL A 23 6.933 12.169 2.193 1.00 0.00 C ATOM 360 O VAL A 23 7.497 12.936 1.412 1.00 0.00 O ATOM 361 CB VAL A 23 7.288 12.803 4.601 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.877 11.421 4.902 1.00 0.00 C ATOM 363 CG2 VAL A 23 8.416 13.760 4.202 1.00 0.00 C ATOM 0 H VAL A 23 5.206 11.522 4.848 1.00 0.00 H new ATOM 0 HA VAL A 23 5.856 13.688 3.239 1.00 0.00 H new ATOM 0 HB VAL A 23 6.788 13.184 5.491 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.605 11.504 5.709 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.078 10.743 5.202 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.367 11.032 4.009 1.00 0.00 H new ATOM 0 HG21 VAL A 23 9.141 13.827 5.014 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.910 13.387 3.305 1.00 0.00 H new ATOM 0 HG23 VAL A 23 8.001 14.748 4.003 1.00 0.00 H new ATOM 373 N LEU A 24 6.876 10.853 1.994 1.00 0.00 N ATOM 374 CA LEU A 24 7.497 10.252 0.810 1.00 0.00 C ATOM 375 C LEU A 24 6.521 9.353 0.039 1.00 0.00 C ATOM 376 O LEU A 24 6.881 8.786 -0.991 1.00 0.00 O ATOM 377 CB LEU A 24 8.760 9.456 1.200 1.00 0.00 C ATOM 378 CG LEU A 24 8.560 8.035 1.767 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.386 8.005 2.749 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.293 7.052 0.622 1.00 0.00 C ATOM 0 H LEU A 24 6.417 10.193 2.621 1.00 0.00 H new ATOM 0 HA LEU A 24 7.782 11.071 0.149 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.395 9.380 0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.310 10.039 1.939 1.00 0.00 H new ATOM 0 HG LEU A 24 9.468 7.744 2.296 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.262 6.994 3.137 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.584 8.689 3.574 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.474 8.311 2.236 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.153 6.050 1.028 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.395 7.355 0.084 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.142 7.051 -0.062 1.00 0.00 H new ATOM 392 N LEU A 25 5.285 9.228 0.530 1.00 0.00 N ATOM 393 CA LEU A 25 4.299 8.398 -0.152 1.00 0.00 C ATOM 394 C LEU A 25 3.732 9.141 -1.358 1.00 0.00 C ATOM 395 O LEU A 25 3.951 10.341 -1.522 1.00 0.00 O ATOM 396 CB LEU A 25 3.159 8.043 0.800 1.00 0.00 C ATOM 397 CG LEU A 25 2.454 6.712 0.524 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.481 5.578 0.443 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.474 6.426 1.661 1.00 0.00 C ATOM 0 H LEU A 25 4.951 9.682 1.380 1.00 0.00 H new ATOM 0 HA LEU A 25 4.790 7.484 -0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.552 8.021 1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.417 8.841 0.763 1.00 0.00 H new ATOM 0 HG LEU A 25 1.921 6.775 -0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.968 4.636 0.246 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.186 5.782 -0.363 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.020 5.507 1.388 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.966 5.480 1.474 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.018 6.366 2.604 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.738 7.228 1.717 1.00 0.00 H new ATOM 411 N SER A 26 3.003 8.418 -2.204 1.00 0.00 N ATOM 412 CA SER A 26 2.415 9.029 -3.395 1.00 0.00 C ATOM 413 C SER A 26 0.906 8.804 -3.427 1.00 0.00 C ATOM 414 O SER A 26 0.127 9.751 -3.531 1.00 0.00 O ATOM 415 CB SER A 26 3.033 8.440 -4.663 1.00 0.00 C ATOM 416 OG SER A 26 3.097 9.446 -5.665 1.00 0.00 O ATOM 0 H SER A 26 2.807 7.423 -2.091 1.00 0.00 H new ATOM 0 HA SER A 26 2.620 10.099 -3.355 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.031 8.058 -4.451 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.437 7.598 -5.015 1.00 0.00 H new ATOM 0 HG SER A 26 3.494 9.072 -6.479 1.00 0.00 H new ATOM 422 N SER A 27 0.500 7.539 -3.339 1.00 0.00 N ATOM 423 CA SER A 27 -0.922 7.207 -3.363 1.00 0.00 C ATOM 424 C SER A 27 -1.131 5.715 -3.100 1.00 0.00 C ATOM 425 O SER A 27 -0.215 5.009 -2.679 1.00 0.00 O ATOM 426 CB SER A 27 -1.528 7.571 -4.721 1.00 0.00 C ATOM 427 OG SER A 27 -1.094 6.632 -5.696 1.00 0.00 O ATOM 0 H SER A 27 1.125 6.738 -3.252 1.00 0.00 H new ATOM 0 HA SER A 27 -1.417 7.780 -2.579 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.616 7.571 -4.658 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.225 8.578 -5.009 1.00 0.00 H new ATOM 0 HG SER A 27 -1.482 6.861 -6.566 1.00 0.00 H new ATOM 433 N TRP A 28 -2.353 5.247 -3.350 1.00 0.00 N ATOM 434 CA TRP A 28 -2.686 3.839 -3.138 1.00 0.00 C ATOM 435 C TRP A 28 -3.627 3.351 -4.231 1.00 0.00 C ATOM 436 O TRP A 28 -4.550 4.058 -4.631 1.00 0.00 O ATOM 437 CB TRP A 28 -3.370 3.639 -1.779 1.00 0.00 C ATOM 438 CG TRP A 28 -4.491 4.622 -1.627 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.352 5.883 -1.155 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.907 4.456 -1.939 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.588 6.502 -1.158 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.579 5.663 -1.633 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.670 3.387 -2.453 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.953 5.807 -1.830 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -8.053 3.531 -2.652 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.692 4.738 -2.341 1.00 0.00 C ATOM 0 H TRP A 28 -3.124 5.817 -3.697 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.757 3.270 -3.163 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.753 2.621 -1.700 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.647 3.771 -0.974 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.426 6.333 -0.829 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.749 7.460 -0.848 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -6.188 2.452 -2.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.442 6.739 -1.589 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.627 2.706 -3.047 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.756 4.842 -2.496 1.00 0.00 H new ATOM 457 N TYR A 29 -3.394 2.129 -4.707 1.00 0.00 N ATOM 458 CA TYR A 29 -4.249 1.566 -5.750 1.00 0.00 C ATOM 459 C TYR A 29 -4.922 0.277 -5.249 1.00 0.00 C ATOM 460 O TYR A 29 -4.303 -0.504 -4.528 1.00 0.00 O ATOM 461 CB TYR A 29 -3.449 1.287 -7.033 1.00 0.00 C ATOM 462 CG TYR A 29 -2.431 0.184 -6.826 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.243 0.436 -6.126 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.670 -1.089 -7.359 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.301 -0.585 -5.959 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.726 -2.108 -7.194 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.540 -1.856 -6.494 1.00 0.00 C ATOM 468 OH TYR A 29 0.392 -2.861 -6.331 1.00 0.00 O ATOM 0 H TYR A 29 -2.637 1.521 -4.395 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.020 2.299 -5.987 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.132 1.007 -7.835 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.941 2.197 -7.351 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -1.055 1.417 -5.716 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.585 -1.284 -7.898 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.612 -0.392 -5.416 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.912 -3.089 -7.606 1.00 0.00 H new ATOM 0 HH TYR A 29 1.232 -2.601 -6.763 1.00 0.00 H new ATOM 478 N PRO A 30 -6.197 0.041 -5.609 1.00 0.00 N ATOM 479 CA PRO A 30 -6.918 -1.163 -5.159 1.00 0.00 C ATOM 480 C PRO A 30 -6.595 -2.397 -5.996 1.00 0.00 C ATOM 481 O PRO A 30 -6.250 -2.297 -7.174 1.00 0.00 O ATOM 482 CB PRO A 30 -8.375 -0.758 -5.337 1.00 0.00 C ATOM 483 CG PRO A 30 -8.409 0.344 -6.389 1.00 0.00 C ATOM 484 CD PRO A 30 -6.998 0.936 -6.477 1.00 0.00 C ATOM 0 HA PRO A 30 -6.650 -1.450 -4.142 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.976 -1.611 -5.653 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.794 -0.404 -4.395 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.718 -0.056 -7.354 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.132 1.113 -6.116 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.627 0.940 -7.502 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.972 1.967 -6.124 1.00 0.00 H new ATOM 492 N THR A 31 -6.719 -3.562 -5.370 1.00 0.00 N ATOM 493 CA THR A 31 -6.445 -4.821 -6.055 1.00 0.00 C ATOM 494 C THR A 31 -7.755 -5.545 -6.364 1.00 0.00 C ATOM 495 O THR A 31 -8.840 -5.034 -6.091 1.00 0.00 O ATOM 496 CB THR A 31 -5.550 -5.718 -5.190 1.00 0.00 C ATOM 497 OG1 THR A 31 -5.333 -6.958 -5.849 1.00 0.00 O ATOM 498 CG2 THR A 31 -6.214 -5.967 -3.835 1.00 0.00 C ATOM 0 H THR A 31 -7.005 -3.662 -4.396 1.00 0.00 H new ATOM 0 HA THR A 31 -5.927 -4.601 -6.988 1.00 0.00 H new ATOM 0 HB THR A 31 -4.593 -5.219 -5.033 1.00 0.00 H new ATOM 0 HG1 THR A 31 -5.820 -7.667 -5.380 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.572 -6.605 -3.227 1.00 0.00 H new ATOM 0 HG22 THR A 31 -6.368 -5.016 -3.325 1.00 0.00 H new ATOM 0 HG23 THR A 31 -7.175 -6.458 -3.986 1.00 0.00 H new ATOM 506 N SER A 32 -7.642 -6.738 -6.942 1.00 0.00 N ATOM 507 CA SER A 32 -8.824 -7.527 -7.290 1.00 0.00 C ATOM 508 C SER A 32 -9.678 -7.798 -6.054 1.00 0.00 C ATOM 509 O SER A 32 -9.322 -7.412 -4.939 1.00 0.00 O ATOM 510 CB SER A 32 -8.415 -8.861 -7.913 1.00 0.00 C ATOM 511 OG SER A 32 -7.144 -8.721 -8.534 1.00 0.00 O ATOM 0 H SER A 32 -6.753 -7.178 -7.178 1.00 0.00 H new ATOM 0 HA SER A 32 -9.405 -6.951 -8.010 1.00 0.00 H new ATOM 0 HB2 SER A 32 -8.375 -9.636 -7.147 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.158 -9.176 -8.646 1.00 0.00 H new ATOM 0 HG SER A 32 -6.585 -9.495 -8.313 1.00 0.00 H new ATOM 517 N GLN A 33 -10.811 -8.461 -6.264 1.00 0.00 N ATOM 518 CA GLN A 33 -11.714 -8.775 -5.160 1.00 0.00 C ATOM 519 C GLN A 33 -11.163 -9.927 -4.327 1.00 0.00 C ATOM 520 O GLN A 33 -10.782 -9.746 -3.170 1.00 0.00 O ATOM 521 CB GLN A 33 -13.100 -9.152 -5.690 1.00 0.00 C ATOM 522 CG GLN A 33 -14.170 -8.687 -4.700 1.00 0.00 C ATOM 523 CD GLN A 33 -15.518 -9.284 -5.088 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.692 -10.503 -5.072 1.00 0.00 O ATOM 525 NE2 GLN A 33 -16.492 -8.492 -5.442 1.00 0.00 N ATOM 0 H GLN A 33 -11.124 -8.789 -7.178 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.798 -7.887 -4.533 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -13.266 -8.691 -6.664 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.165 -10.231 -5.832 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -13.902 -8.994 -3.689 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -14.230 -7.599 -4.698 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -16.349 -7.482 -5.456 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -17.397 -8.882 -5.705 1.00 0.00 H new ATOM 534 N LEU A 34 -11.127 -11.113 -4.923 1.00 0.00 N ATOM 535 CA LEU A 34 -10.623 -12.288 -4.221 1.00 0.00 C ATOM 536 C LEU A 34 -9.099 -12.217 -4.075 1.00 0.00 C ATOM 537 O LEU A 34 -8.588 -11.788 -3.041 1.00 0.00 O ATOM 538 CB LEU A 34 -11.025 -13.575 -4.960 1.00 0.00 C ATOM 539 CG LEU A 34 -12.526 -13.903 -4.959 1.00 0.00 C ATOM 540 CD1 LEU A 34 -13.098 -13.747 -3.547 1.00 0.00 C ATOM 541 CD2 LEU A 34 -13.256 -12.955 -5.910 1.00 0.00 C ATOM 0 H LEU A 34 -11.437 -11.286 -5.879 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.068 -12.305 -3.226 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -10.689 -13.498 -5.994 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -10.489 -14.412 -4.512 1.00 0.00 H new ATOM 0 HG LEU A 34 -12.664 -14.933 -5.288 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.162 -13.982 -3.558 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -12.583 -14.427 -2.869 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -12.956 -12.721 -3.208 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -14.321 -13.188 -5.909 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -13.109 -11.926 -5.582 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -12.859 -13.074 -6.918 1.00 0.00 H new ATOM 553 N CYS A 35 -8.375 -12.633 -5.117 1.00 0.00 N ATOM 554 CA CYS A 35 -6.910 -12.603 -5.082 1.00 0.00 C ATOM 555 C CYS A 35 -6.367 -13.381 -3.877 1.00 0.00 C ATOM 556 O CYS A 35 -5.236 -13.152 -3.449 1.00 0.00 O ATOM 557 CB CYS A 35 -6.418 -11.149 -4.990 1.00 0.00 C ATOM 558 SG CYS A 35 -5.902 -10.557 -6.624 1.00 0.00 S ATOM 0 H CYS A 35 -8.773 -12.991 -5.986 1.00 0.00 H new ATOM 0 HA CYS A 35 -6.547 -13.069 -5.998 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.212 -10.513 -4.599 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.584 -11.083 -4.291 1.00 0.00 H new ATOM 563 N SER A 36 -7.180 -14.296 -3.329 1.00 0.00 N ATOM 564 CA SER A 36 -6.767 -15.084 -2.161 1.00 0.00 C ATOM 565 C SER A 36 -6.680 -14.179 -0.935 1.00 0.00 C ATOM 566 O SER A 36 -7.491 -14.270 -0.013 1.00 0.00 O ATOM 567 CB SER A 36 -5.409 -15.759 -2.396 1.00 0.00 C ATOM 568 OG SER A 36 -5.441 -17.075 -1.859 1.00 0.00 O ATOM 0 H SER A 36 -8.117 -14.506 -3.672 1.00 0.00 H new ATOM 0 HA SER A 36 -7.512 -15.862 -1.997 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.187 -15.794 -3.463 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.615 -15.180 -1.924 1.00 0.00 H new ATOM 0 HG SER A 36 -4.576 -17.510 -2.009 1.00 0.00 H new ATOM 574 N LYS A 37 -5.698 -13.289 -0.956 1.00 0.00 N ATOM 575 CA LYS A 37 -5.500 -12.335 0.129 1.00 0.00 C ATOM 576 C LYS A 37 -5.580 -10.913 -0.444 1.00 0.00 C ATOM 577 O LYS A 37 -4.605 -10.423 -1.012 1.00 0.00 O ATOM 578 CB LYS A 37 -4.127 -12.543 0.782 1.00 0.00 C ATOM 579 CG LYS A 37 -4.286 -13.335 2.083 1.00 0.00 C ATOM 580 CD LYS A 37 -4.002 -14.816 1.821 1.00 0.00 C ATOM 581 CE LYS A 37 -2.523 -14.998 1.473 1.00 0.00 C ATOM 582 NZ LYS A 37 -2.048 -16.311 1.995 1.00 0.00 N ATOM 0 H LYS A 37 -5.022 -13.207 -1.716 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.272 -12.484 0.884 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -3.466 -13.077 0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -3.662 -11.579 0.987 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -3.602 -12.952 2.840 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.296 -13.212 2.474 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -4.255 -15.407 2.701 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -4.626 -15.178 1.004 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -2.384 -14.952 0.393 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -1.934 -14.188 1.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -1.043 -16.435 1.759 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -2.167 -16.338 3.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -2.602 -17.077 1.563 1.00 0.00 H new ATOM 596 N PRO A 38 -6.738 -10.237 -0.333 1.00 0.00 N ATOM 597 CA PRO A 38 -6.893 -8.877 -0.884 1.00 0.00 C ATOM 598 C PRO A 38 -6.221 -7.801 -0.034 1.00 0.00 C ATOM 599 O PRO A 38 -5.412 -8.095 0.845 1.00 0.00 O ATOM 600 CB PRO A 38 -8.406 -8.697 -0.901 1.00 0.00 C ATOM 601 CG PRO A 38 -8.978 -9.650 0.138 1.00 0.00 C ATOM 602 CD PRO A 38 -7.948 -10.764 0.346 1.00 0.00 C ATOM 0 HA PRO A 38 -6.418 -8.772 -1.859 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -8.675 -7.666 -0.669 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.810 -8.916 -1.889 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.173 -9.127 1.074 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.928 -10.063 -0.200 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -7.766 -10.952 1.404 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.279 -11.705 -0.093 1.00 0.00 H new ATOM 610 N GLY A 39 -6.561 -6.548 -0.324 1.00 0.00 N ATOM 611 CA GLY A 39 -5.984 -5.420 0.400 1.00 0.00 C ATOM 612 C GLY A 39 -5.422 -4.402 -0.584 1.00 0.00 C ATOM 613 O GLY A 39 -4.859 -4.768 -1.614 1.00 0.00 O ATOM 0 H GLY A 39 -7.229 -6.289 -1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -6.744 -4.952 1.026 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.194 -5.770 1.065 1.00 0.00 H new ATOM 617 N VAL A 40 -5.579 -3.121 -0.264 1.00 0.00 N ATOM 618 CA VAL A 40 -5.079 -2.070 -1.147 1.00 0.00 C ATOM 619 C VAL A 40 -3.576 -1.883 -0.955 1.00 0.00 C ATOM 620 O VAL A 40 -3.066 -1.917 0.165 1.00 0.00 O ATOM 621 CB VAL A 40 -5.785 -0.738 -0.869 1.00 0.00 C ATOM 622 CG1 VAL A 40 -5.358 0.303 -1.907 1.00 0.00 C ATOM 623 CG2 VAL A 40 -7.300 -0.930 -0.949 1.00 0.00 C ATOM 0 H VAL A 40 -6.039 -2.789 0.583 1.00 0.00 H new ATOM 0 HA VAL A 40 -5.283 -2.376 -2.173 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.510 -0.394 0.128 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.863 1.247 -1.704 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.279 0.449 -1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.627 -0.046 -2.904 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.798 0.019 -0.751 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.570 -1.280 -1.945 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.613 -1.666 -0.208 1.00 0.00 H new ATOM 633 N ILE A 41 -2.879 -1.676 -2.066 1.00 0.00 N ATOM 634 CA ILE A 41 -1.436 -1.473 -2.030 1.00 0.00 C ATOM 635 C ILE A 41 -1.119 0.023 -2.103 1.00 0.00 C ATOM 636 O ILE A 41 -1.830 0.796 -2.746 1.00 0.00 O ATOM 637 CB ILE A 41 -0.776 -2.207 -3.213 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.890 -3.714 -2.993 1.00 0.00 C ATOM 639 CG2 ILE A 41 0.709 -1.832 -3.342 1.00 0.00 C ATOM 640 CD1 ILE A 41 -2.314 -4.166 -3.318 1.00 0.00 C ATOM 0 H ILE A 41 -3.288 -1.644 -3.000 1.00 0.00 H new ATOM 0 HA ILE A 41 -1.042 -1.875 -1.096 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.288 -1.912 -4.129 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -0.176 -4.241 -3.626 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.644 -3.962 -1.960 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.147 -2.366 -4.185 1.00 0.00 H new ATOM 0 HG22 ILE A 41 0.800 -0.758 -3.505 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.234 -2.106 -2.427 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.399 -5.241 -3.162 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -3.018 -3.648 -2.666 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.542 -3.931 -4.358 1.00 0.00 H new ATOM 652 N PHE A 42 -0.025 0.410 -1.455 1.00 0.00 N ATOM 653 CA PHE A 42 0.402 1.805 -1.469 1.00 0.00 C ATOM 654 C PHE A 42 1.499 1.982 -2.510 1.00 0.00 C ATOM 655 O PHE A 42 2.173 1.025 -2.883 1.00 0.00 O ATOM 656 CB PHE A 42 0.946 2.231 -0.103 1.00 0.00 C ATOM 657 CG PHE A 42 -0.186 2.735 0.759 1.00 0.00 C ATOM 658 CD1 PHE A 42 -0.700 4.021 0.555 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.721 1.919 1.764 1.00 0.00 C ATOM 660 CE1 PHE A 42 -1.748 4.491 1.355 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.769 2.389 2.564 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.283 3.676 2.359 1.00 0.00 C ATOM 0 H PHE A 42 0.577 -0.215 -0.919 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.462 2.425 -1.710 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.438 1.388 0.382 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.697 3.011 -0.227 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.288 4.651 -0.220 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.325 0.927 1.922 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.144 5.483 1.197 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.181 1.760 3.339 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.092 4.039 2.976 1.00 0.00 H new ATOM 672 N LEU A 43 1.669 3.213 -2.976 1.00 0.00 N ATOM 673 CA LEU A 43 2.690 3.499 -3.977 1.00 0.00 C ATOM 674 C LEU A 43 3.498 4.724 -3.571 1.00 0.00 C ATOM 675 O LEU A 43 3.059 5.858 -3.754 1.00 0.00 O ATOM 676 CB LEU A 43 2.045 3.765 -5.337 1.00 0.00 C ATOM 677 CG LEU A 43 1.282 2.582 -5.935 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.288 3.091 -6.980 1.00 0.00 C ATOM 679 CD2 LEU A 43 2.274 1.625 -6.598 1.00 0.00 C ATOM 0 H LEU A 43 1.121 4.021 -2.681 1.00 0.00 H new ATOM 0 HA LEU A 43 3.346 2.631 -4.047 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.360 4.607 -5.238 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.823 4.067 -6.038 1.00 0.00 H new ATOM 0 HG LEU A 43 0.741 2.060 -5.146 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.256 2.248 -7.406 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.417 3.776 -6.509 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.827 3.612 -7.771 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.734 0.780 -7.026 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.812 2.149 -7.388 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.983 1.263 -5.854 1.00 0.00 H new ATOM 691 N THR A 44 4.688 4.491 -3.021 1.00 0.00 N ATOM 692 CA THR A 44 5.535 5.600 -2.605 1.00 0.00 C ATOM 693 C THR A 44 6.104 6.306 -3.830 1.00 0.00 C ATOM 694 O THR A 44 6.049 5.784 -4.943 1.00 0.00 O ATOM 695 CB THR A 44 6.686 5.098 -1.731 1.00 0.00 C ATOM 696 OG1 THR A 44 7.521 4.247 -2.501 1.00 0.00 O ATOM 697 CG2 THR A 44 6.125 4.324 -0.538 1.00 0.00 C ATOM 0 H THR A 44 5.079 3.563 -2.857 1.00 0.00 H new ATOM 0 HA THR A 44 4.929 6.298 -2.028 1.00 0.00 H new ATOM 0 HB THR A 44 7.265 5.947 -1.367 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.020 3.908 -3.272 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.947 3.967 0.083 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.483 4.979 0.051 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.545 3.473 -0.896 1.00 0.00 H new ATOM 705 N LYS A 45 6.647 7.502 -3.618 1.00 0.00 N ATOM 706 CA LYS A 45 7.221 8.275 -4.719 1.00 0.00 C ATOM 707 C LYS A 45 8.331 7.487 -5.408 1.00 0.00 C ATOM 708 O LYS A 45 8.281 7.236 -6.612 1.00 0.00 O ATOM 709 CB LYS A 45 7.795 9.596 -4.202 1.00 0.00 C ATOM 710 CG LYS A 45 6.651 10.555 -3.868 1.00 0.00 C ATOM 711 CD LYS A 45 7.079 11.485 -2.731 1.00 0.00 C ATOM 712 CE LYS A 45 7.867 12.664 -3.304 1.00 0.00 C ATOM 713 NZ LYS A 45 8.048 13.700 -2.249 1.00 0.00 N ATOM 0 H LYS A 45 6.702 7.954 -2.705 1.00 0.00 H new ATOM 0 HA LYS A 45 6.425 8.479 -5.435 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.404 9.418 -3.316 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.448 10.040 -4.954 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.383 11.139 -4.748 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.764 9.992 -3.577 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.202 11.847 -2.194 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.691 10.940 -2.012 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.838 12.325 -3.666 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.339 13.088 -4.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.584 14.502 -2.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.117 14.031 -1.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.570 13.292 -1.447 1.00 0.00 H new ATOM 727 N ARG A 46 9.336 7.103 -4.627 1.00 0.00 N ATOM 728 CA ARG A 46 10.463 6.343 -5.166 1.00 0.00 C ATOM 729 C ARG A 46 10.768 5.099 -4.321 1.00 0.00 C ATOM 730 O ARG A 46 11.721 4.374 -4.601 1.00 0.00 O ATOM 731 CB ARG A 46 11.710 7.220 -5.196 1.00 0.00 C ATOM 732 CG ARG A 46 12.812 6.518 -5.992 1.00 0.00 C ATOM 733 CD ARG A 46 13.745 7.564 -6.606 1.00 0.00 C ATOM 734 NE ARG A 46 14.336 7.064 -7.849 1.00 0.00 N ATOM 735 CZ ARG A 46 13.628 6.959 -8.983 1.00 0.00 C ATOM 736 NH1 ARG A 46 12.362 7.302 -9.029 1.00 0.00 N ATOM 737 NH2 ARG A 46 14.208 6.506 -10.060 1.00 0.00 N ATOM 0 H ARG A 46 9.395 7.302 -3.628 1.00 0.00 H new ATOM 0 HA ARG A 46 10.188 6.025 -6.172 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.478 8.184 -5.649 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.052 7.419 -4.180 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.376 5.850 -5.341 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.372 5.902 -6.777 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.191 8.481 -6.804 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.534 7.815 -5.897 1.00 0.00 H new ATOM 0 HE ARG A 46 15.318 6.787 -7.852 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.899 7.656 -8.192 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.841 7.214 -9.902 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.191 6.236 -10.034 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.678 6.422 -10.928 1.00 0.00 H new ATOM 751 N GLY A 47 9.968 4.860 -3.281 1.00 0.00 N ATOM 752 CA GLY A 47 10.194 3.708 -2.418 1.00 0.00 C ATOM 753 C GLY A 47 9.740 2.416 -3.088 1.00 0.00 C ATOM 754 O GLY A 47 10.360 1.941 -4.038 1.00 0.00 O ATOM 0 H GLY A 47 9.171 5.441 -3.021 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.253 3.639 -2.170 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.655 3.842 -1.480 1.00 0.00 H new ATOM 758 N ARG A 48 8.654 1.848 -2.570 1.00 0.00 N ATOM 759 CA ARG A 48 8.129 0.598 -3.116 1.00 0.00 C ATOM 760 C ARG A 48 6.625 0.490 -2.869 1.00 0.00 C ATOM 761 O ARG A 48 5.989 1.432 -2.398 1.00 0.00 O ATOM 762 CB ARG A 48 8.840 -0.599 -2.467 1.00 0.00 C ATOM 763 CG ARG A 48 9.928 -1.126 -3.409 1.00 0.00 C ATOM 764 CD ARG A 48 11.076 -1.711 -2.584 1.00 0.00 C ATOM 765 NE ARG A 48 11.742 -0.662 -1.809 1.00 0.00 N ATOM 766 CZ ARG A 48 12.918 -0.866 -1.196 1.00 0.00 C ATOM 767 NH1 ARG A 48 13.529 -2.024 -1.265 1.00 0.00 N ATOM 768 NH2 ARG A 48 13.464 0.107 -0.519 1.00 0.00 N ATOM 0 H ARG A 48 8.126 2.226 -1.784 1.00 0.00 H new ATOM 0 HA ARG A 48 8.311 0.592 -4.191 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.282 -0.300 -1.516 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.120 -1.388 -2.250 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.515 -1.889 -4.069 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.296 -0.320 -4.044 1.00 0.00 H new ATOM 0 HD2 ARG A 48 10.693 -2.479 -1.912 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.796 -2.195 -3.244 1.00 0.00 H new ATOM 0 HE ARG A 48 11.298 0.253 -1.733 1.00 0.00 H new ATOM 0 HH11 ARG A 48 13.111 -2.791 -1.792 1.00 0.00 H new ATOM 0 HH12 ARG A 48 14.422 -2.158 -0.792 1.00 0.00 H new ATOM 0 HH21 ARG A 48 12.997 1.012 -0.460 1.00 0.00 H new ATOM 0 HH22 ARG A 48 14.358 -0.037 -0.049 1.00 0.00 H new ATOM 782 N GLN A 49 6.072 -0.681 -3.180 1.00 0.00 N ATOM 783 CA GLN A 49 4.646 -0.920 -2.977 1.00 0.00 C ATOM 784 C GLN A 49 4.429 -1.723 -1.698 1.00 0.00 C ATOM 785 O GLN A 49 5.287 -2.506 -1.291 1.00 0.00 O ATOM 786 CB GLN A 49 4.059 -1.692 -4.159 1.00 0.00 C ATOM 787 CG GLN A 49 3.543 -0.707 -5.209 1.00 0.00 C ATOM 788 CD GLN A 49 3.367 -1.428 -6.541 1.00 0.00 C ATOM 789 OE1 GLN A 49 2.883 -2.560 -6.583 1.00 0.00 O ATOM 790 NE2 GLN A 49 3.736 -0.836 -7.644 1.00 0.00 N ATOM 0 H GLN A 49 6.585 -1.472 -3.570 1.00 0.00 H new ATOM 0 HA GLN A 49 4.145 0.045 -2.895 1.00 0.00 H new ATOM 0 HB2 GLN A 49 4.818 -2.341 -4.596 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.247 -2.335 -3.819 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.593 -0.280 -4.887 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.243 0.121 -5.321 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.137 0.101 -7.610 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.624 -1.311 -8.540 1.00 0.00 H new ATOM 799 N VAL A 50 3.277 -1.518 -1.062 1.00 0.00 N ATOM 800 CA VAL A 50 2.975 -2.235 0.179 1.00 0.00 C ATOM 801 C VAL A 50 1.471 -2.430 0.351 1.00 0.00 C ATOM 802 O VAL A 50 0.689 -1.489 0.227 1.00 0.00 O ATOM 803 CB VAL A 50 3.507 -1.459 1.388 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.330 -2.290 2.661 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.993 -1.157 1.191 1.00 0.00 C ATOM 0 H VAL A 50 2.550 -0.875 -1.376 1.00 0.00 H new ATOM 0 HA VAL A 50 3.460 -3.209 0.118 1.00 0.00 H new ATOM 0 HB VAL A 50 2.950 -0.527 1.482 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.711 -1.731 3.516 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.272 -2.506 2.810 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.881 -3.225 2.564 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.369 -0.605 2.052 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.544 -2.092 1.090 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.126 -0.558 0.290 1.00 0.00 H new ATOM 815 N CYS A 51 1.083 -3.665 0.671 1.00 0.00 N ATOM 816 CA CYS A 51 -0.325 -3.981 0.894 1.00 0.00 C ATOM 817 C CYS A 51 -0.796 -3.307 2.178 1.00 0.00 C ATOM 818 O CYS A 51 0.010 -3.017 3.064 1.00 0.00 O ATOM 819 CB CYS A 51 -0.521 -5.492 1.033 1.00 0.00 C ATOM 820 SG CYS A 51 -0.247 -6.297 -0.566 1.00 0.00 S ATOM 0 H CYS A 51 1.719 -4.455 0.780 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.901 -3.621 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.171 -5.891 1.774 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -1.528 -5.706 1.390 1.00 0.00 H new ATOM 825 N ALA A 52 -2.099 -3.053 2.280 1.00 0.00 N ATOM 826 CA ALA A 52 -2.626 -2.407 3.481 1.00 0.00 C ATOM 827 C ALA A 52 -4.150 -2.425 3.511 1.00 0.00 C ATOM 828 O ALA A 52 -4.814 -2.126 2.516 1.00 0.00 O ATOM 829 CB ALA A 52 -2.154 -0.956 3.550 1.00 0.00 C ATOM 0 H ALA A 52 -2.793 -3.277 1.567 1.00 0.00 H new ATOM 0 HA ALA A 52 -2.252 -2.969 4.337 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.553 -0.486 4.449 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.065 -0.929 3.579 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.507 -0.416 2.671 1.00 0.00 H new ATOM 835 N ASP A 53 -4.694 -2.757 4.681 1.00 0.00 N ATOM 836 CA ASP A 53 -6.144 -2.788 4.860 1.00 0.00 C ATOM 837 C ASP A 53 -6.638 -1.396 5.245 1.00 0.00 C ATOM 838 O ASP A 53 -6.089 -0.755 6.140 1.00 0.00 O ATOM 839 CB ASP A 53 -6.535 -3.782 5.964 1.00 0.00 C ATOM 840 CG ASP A 53 -7.022 -5.085 5.338 1.00 0.00 C ATOM 841 OD1 ASP A 53 -7.732 -5.015 4.349 1.00 0.00 O ATOM 842 OD2 ASP A 53 -6.678 -6.132 5.858 1.00 0.00 O ATOM 0 H ASP A 53 -4.158 -3.006 5.512 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.602 -3.104 3.923 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.679 -3.976 6.611 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -7.318 -3.354 6.591 1.00 0.00 H new ATOM 847 N LYS A 54 -7.678 -0.935 4.559 1.00 0.00 N ATOM 848 CA LYS A 54 -8.235 0.387 4.839 1.00 0.00 C ATOM 849 C LYS A 54 -8.712 0.478 6.291 1.00 0.00 C ATOM 850 O LYS A 54 -8.727 1.556 6.885 1.00 0.00 O ATOM 851 CB LYS A 54 -9.413 0.681 3.906 1.00 0.00 C ATOM 852 CG LYS A 54 -10.468 -0.420 4.044 1.00 0.00 C ATOM 853 CD LYS A 54 -11.136 -0.662 2.688 1.00 0.00 C ATOM 854 CE LYS A 54 -12.046 -1.887 2.779 1.00 0.00 C ATOM 855 NZ LYS A 54 -11.283 -3.104 2.385 1.00 0.00 N ATOM 0 H LYS A 54 -8.149 -1.448 3.814 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.447 1.122 4.673 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.850 1.649 4.150 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.067 0.739 2.874 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.005 -1.339 4.402 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -11.215 -0.131 4.783 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.715 0.214 2.395 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.378 -0.815 1.920 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.426 -1.996 3.795 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -12.910 -1.760 2.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.902 -3.937 2.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -10.941 -2.998 1.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.472 -3.227 3.024 1.00 0.00 H new ATOM 869 N SER A 55 -9.100 -0.667 6.853 1.00 0.00 N ATOM 870 CA SER A 55 -9.574 -0.707 8.236 1.00 0.00 C ATOM 871 C SER A 55 -8.511 -0.168 9.198 1.00 0.00 C ATOM 872 O SER A 55 -8.829 0.299 10.291 1.00 0.00 O ATOM 873 CB SER A 55 -9.930 -2.140 8.634 1.00 0.00 C ATOM 874 OG SER A 55 -11.114 -2.127 9.420 1.00 0.00 O ATOM 0 H SER A 55 -9.096 -1.570 6.378 1.00 0.00 H new ATOM 0 HA SER A 55 -10.461 -0.077 8.301 1.00 0.00 H new ATOM 0 HB2 SER A 55 -10.077 -2.751 7.744 1.00 0.00 H new ATOM 0 HB3 SER A 55 -9.111 -2.588 9.196 1.00 0.00 H new ATOM 0 HG SER A 55 -11.347 -3.044 9.676 1.00 0.00 H new ATOM 880 N LYS A 56 -7.245 -0.238 8.781 1.00 0.00 N ATOM 881 CA LYS A 56 -6.147 0.246 9.619 1.00 0.00 C ATOM 882 C LYS A 56 -6.344 1.719 9.970 1.00 0.00 C ATOM 883 O LYS A 56 -7.350 2.329 9.606 1.00 0.00 O ATOM 884 CB LYS A 56 -4.809 0.082 8.895 1.00 0.00 C ATOM 885 CG LYS A 56 -4.234 -1.305 9.189 1.00 0.00 C ATOM 886 CD LYS A 56 -4.986 -2.355 8.370 1.00 0.00 C ATOM 887 CE LYS A 56 -4.545 -3.754 8.804 1.00 0.00 C ATOM 888 NZ LYS A 56 -3.234 -4.079 8.175 1.00 0.00 N ATOM 0 H LYS A 56 -6.957 -0.620 7.880 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.142 -0.345 10.535 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.947 0.210 7.821 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.111 0.853 9.221 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -3.172 -1.329 8.944 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -4.320 -1.528 10.252 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -6.061 -2.241 8.512 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -4.788 -2.213 7.308 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -4.461 -3.800 9.890 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -5.294 -4.490 8.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.130 -5.111 8.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.191 -3.659 7.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.464 -3.694 8.758 1.00 0.00 H new ATOM 902 N ASP A 57 -5.374 2.281 10.684 1.00 0.00 N ATOM 903 CA ASP A 57 -5.452 3.683 11.085 1.00 0.00 C ATOM 904 C ASP A 57 -4.676 4.567 10.113 1.00 0.00 C ATOM 905 O ASP A 57 -5.254 5.403 9.419 1.00 0.00 O ATOM 906 CB ASP A 57 -4.880 3.870 12.492 1.00 0.00 C ATOM 907 CG ASP A 57 -5.575 5.044 13.173 1.00 0.00 C ATOM 908 OD1 ASP A 57 -6.732 4.894 13.531 1.00 0.00 O ATOM 909 OD2 ASP A 57 -4.942 6.074 13.327 1.00 0.00 O ATOM 0 H ASP A 57 -4.533 1.794 10.995 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.503 3.973 11.076 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.021 2.961 13.077 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -3.806 4.051 12.438 1.00 0.00 H new ATOM 914 N TRP A 58 -3.358 4.379 10.078 1.00 0.00 N ATOM 915 CA TRP A 58 -2.512 5.176 9.190 1.00 0.00 C ATOM 916 C TRP A 58 -2.919 4.987 7.731 1.00 0.00 C ATOM 917 O TRP A 58 -2.746 5.884 6.905 1.00 0.00 O ATOM 918 CB TRP A 58 -1.028 4.821 9.362 1.00 0.00 C ATOM 919 CG TRP A 58 -0.795 3.354 9.161 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.922 2.406 10.117 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.367 2.657 7.953 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.602 1.175 9.576 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.255 1.276 8.243 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.070 3.085 6.648 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.139 0.353 7.270 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.327 2.161 5.667 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.431 0.799 5.978 1.00 0.00 C ATOM 0 H TRP A 58 -2.858 3.693 10.644 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.653 6.221 9.465 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.431 5.388 8.648 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.695 5.112 10.358 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.225 2.582 11.139 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.620 0.299 10.098 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.148 4.133 6.397 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.217 -0.696 7.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.553 2.503 4.668 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.737 0.094 5.219 1.00 0.00 H new ATOM 938 N VAL A 59 -3.482 3.823 7.422 1.00 0.00 N ATOM 939 CA VAL A 59 -3.927 3.547 6.059 1.00 0.00 C ATOM 940 C VAL A 59 -5.191 4.348 5.756 1.00 0.00 C ATOM 941 O VAL A 59 -5.425 4.765 4.622 1.00 0.00 O ATOM 942 CB VAL A 59 -4.228 2.056 5.883 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.531 1.762 4.411 1.00 0.00 C ATOM 944 CG2 VAL A 59 -3.015 1.237 6.324 1.00 0.00 C ATOM 0 H VAL A 59 -3.640 3.065 8.086 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.131 3.835 5.373 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.092 1.788 6.491 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.745 0.700 4.289 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.396 2.345 4.094 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.669 2.031 3.801 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.228 0.175 6.199 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.152 1.508 5.715 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.799 1.443 7.372 1.00 0.00 H new ATOM 954 N LYS A 60 -6.003 4.552 6.789 1.00 0.00 N ATOM 955 CA LYS A 60 -7.249 5.297 6.641 1.00 0.00 C ATOM 956 C LYS A 60 -6.974 6.766 6.332 1.00 0.00 C ATOM 957 O LYS A 60 -7.531 7.330 5.390 1.00 0.00 O ATOM 958 CB LYS A 60 -8.071 5.205 7.927 1.00 0.00 C ATOM 959 CG LYS A 60 -9.563 5.205 7.586 1.00 0.00 C ATOM 960 CD LYS A 60 -10.379 4.970 8.860 1.00 0.00 C ATOM 961 CE LYS A 60 -10.808 6.317 9.447 1.00 0.00 C ATOM 962 NZ LYS A 60 -11.148 6.144 10.887 1.00 0.00 N ATOM 0 H LYS A 60 -5.822 4.213 7.734 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.805 4.858 5.812 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.812 4.297 8.471 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.837 6.046 8.580 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.843 6.156 7.132 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.779 4.427 6.854 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -11.256 4.363 8.636 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -9.786 4.416 9.588 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -10.005 7.046 9.337 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.669 6.706 8.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -11.440 7.059 11.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.927 5.461 10.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -10.315 5.791 11.400 1.00 0.00 H new ATOM 976 N LYS A 61 -6.113 7.383 7.139 1.00 0.00 N ATOM 977 CA LYS A 61 -5.776 8.794 6.946 1.00 0.00 C ATOM 978 C LYS A 61 -5.195 9.023 5.555 1.00 0.00 C ATOM 979 O LYS A 61 -5.604 9.939 4.841 1.00 0.00 O ATOM 980 CB LYS A 61 -4.761 9.253 7.994 1.00 0.00 C ATOM 981 CG LYS A 61 -4.662 10.779 7.975 1.00 0.00 C ATOM 982 CD LYS A 61 -4.194 11.279 9.344 1.00 0.00 C ATOM 983 CE LYS A 61 -5.362 11.233 10.331 1.00 0.00 C ATOM 984 NZ LYS A 61 -4.842 11.362 11.721 1.00 0.00 N ATOM 0 H LYS A 61 -5.640 6.935 7.924 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.693 9.373 7.053 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.064 8.910 8.983 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.786 8.812 7.788 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.964 11.099 7.201 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.631 11.214 7.729 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.373 10.661 9.707 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.814 12.297 9.261 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -6.064 12.039 10.118 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.908 10.296 10.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.635 11.331 12.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.188 10.579 11.921 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.339 12.267 11.821 1.00 0.00 H new ATOM 998 N LEU A 62 -4.244 8.178 5.175 1.00 0.00 N ATOM 999 CA LEU A 62 -3.623 8.295 3.859 1.00 0.00 C ATOM 1000 C LEU A 62 -4.664 8.070 2.775 1.00 0.00 C ATOM 1001 O LEU A 62 -4.694 8.767 1.763 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.514 7.261 3.696 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.289 7.478 4.589 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.742 6.125 5.044 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.208 8.227 3.803 1.00 0.00 C ATOM 0 H LEU A 62 -3.889 7.414 5.750 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.200 9.296 3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -2.926 6.273 3.904 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.190 7.259 2.655 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.577 8.065 5.461 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.130 6.280 5.680 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.510 5.592 5.605 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.456 5.537 4.172 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.664 8.381 4.439 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.079 7.641 2.930 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.597 9.193 3.480 1.00 0.00 H new ATOM 1017 N MET A 63 -5.523 7.082 3.004 1.00 0.00 N ATOM 1018 CA MET A 63 -6.580 6.757 2.045 1.00 0.00 C ATOM 1019 C MET A 63 -7.440 7.988 1.744 1.00 0.00 C ATOM 1020 O MET A 63 -7.998 8.117 0.655 1.00 0.00 O ATOM 1021 CB MET A 63 -7.476 5.643 2.597 1.00 0.00 C ATOM 1022 CG MET A 63 -6.995 4.290 2.068 1.00 0.00 C ATOM 1023 SD MET A 63 -8.393 3.144 1.986 1.00 0.00 S ATOM 1024 CE MET A 63 -8.147 2.603 0.277 1.00 0.00 C ATOM 0 H MET A 63 -5.511 6.495 3.838 1.00 0.00 H new ATOM 0 HA MET A 63 -6.103 6.421 1.124 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.451 5.649 3.687 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.511 5.814 2.301 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.551 4.411 1.080 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.219 3.888 2.719 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.936 1.905 -0.001 1.00 0.00 H new ATOM 0 HE2 MET A 63 -8.177 3.467 -0.386 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.179 2.111 0.187 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.536 8.890 2.719 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.328 10.105 2.540 1.00 0.00 C ATOM 1036 C GLN A 64 -7.428 11.290 2.192 1.00 0.00 C ATOM 1037 O GLN A 64 -7.843 12.220 1.501 1.00 0.00 O ATOM 1038 CB GLN A 64 -9.107 10.429 3.816 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.188 11.465 3.505 1.00 0.00 C ATOM 1040 CD GLN A 64 -11.013 11.731 4.760 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -11.900 10.951 5.104 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -10.770 12.799 5.470 1.00 0.00 N ATOM 0 H GLN A 64 -7.082 8.805 3.629 1.00 0.00 H new ATOM 0 HA GLN A 64 -9.026 9.930 1.721 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.561 9.523 4.217 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.431 10.812 4.580 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.730 12.390 3.155 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.832 11.105 2.703 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -10.034 13.445 5.184 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.316 12.987 6.311 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.193 11.250 2.686 1.00 0.00 N ATOM 1052 CA GLN A 65 -5.241 12.327 2.432 1.00 0.00 C ATOM 1053 C GLN A 65 -4.679 12.237 1.015 1.00 0.00 C ATOM 1054 O GLN A 65 -4.344 13.251 0.401 1.00 0.00 O ATOM 1055 CB GLN A 65 -4.083 12.253 3.430 1.00 0.00 C ATOM 1056 CG GLN A 65 -4.472 12.979 4.721 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.255 13.705 5.287 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.452 14.260 4.538 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -3.071 13.735 6.579 1.00 0.00 N ATOM 0 H GLN A 65 -5.830 10.489 3.260 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.770 13.273 2.546 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.840 11.212 3.645 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -3.190 12.706 3.001 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -5.273 13.691 4.522 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.854 12.265 5.451 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -3.737 13.275 7.200 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -2.261 14.219 6.968 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.571 11.013 0.506 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.042 10.800 -0.837 1.00 0.00 C ATOM 1070 C LEU A 66 -5.163 10.877 -1.879 1.00 0.00 C ATOM 1071 O LEU A 66 -6.342 10.799 -1.530 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.366 9.434 -0.928 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.912 9.397 -0.450 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.092 10.467 -1.177 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.865 9.658 1.057 1.00 0.00 C ATOM 0 H LEU A 66 -4.840 10.161 0.998 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.312 11.583 -1.040 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.944 8.720 -0.341 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.401 9.097 -1.964 1.00 0.00 H new ATOM 0 HG LEU A 66 -1.491 8.416 -0.668 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.059 10.432 -0.830 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.120 10.280 -2.250 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -1.512 11.451 -0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.830 9.632 1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -2.293 10.638 1.270 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -2.438 8.891 1.577 1.00 0.00 H new ATOM 1087 N PRO A 67 -4.819 11.024 -3.171 1.00 0.00 N ATOM 1088 CA PRO A 67 -5.834 11.101 -4.240 1.00 0.00 C ATOM 1089 C PRO A 67 -6.381 9.730 -4.617 1.00 0.00 C ATOM 1090 O PRO A 67 -7.589 9.507 -4.563 1.00 0.00 O ATOM 1091 CB PRO A 67 -5.049 11.706 -5.394 1.00 0.00 C ATOM 1092 CG PRO A 67 -3.576 11.412 -5.146 1.00 0.00 C ATOM 1093 CD PRO A 67 -3.418 11.120 -3.652 1.00 0.00 C ATOM 0 HA PRO A 67 -6.712 11.677 -3.947 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -5.371 11.278 -6.343 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -5.221 12.781 -5.454 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -3.248 10.560 -5.741 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -2.959 12.262 -5.439 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -2.869 10.194 -3.479 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -2.872 11.914 -3.143 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.444 8.842 -4.992 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.710 7.439 -5.402 1.00 0.00 C ATOM 1103 C VAL A 68 -5.373 7.252 -6.884 1.00 0.00 C ATOM 1104 O VAL A 68 -5.436 8.193 -7.675 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.158 6.956 -5.109 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -8.145 7.426 -6.191 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.178 5.428 -5.048 1.00 0.00 C ATOM 0 H VAL A 68 -4.453 9.080 -5.021 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.060 6.815 -4.788 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.468 7.384 -4.156 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -9.146 7.068 -5.950 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -8.149 8.515 -6.232 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -7.840 7.028 -7.159 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.192 5.085 -4.843 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.844 5.021 -6.003 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.512 5.087 -4.255 1.00 0.00 H new ATOM 1117 N THR A 69 -5.017 6.023 -7.245 1.00 0.00 N ATOM 1118 CA THR A 69 -4.672 5.716 -8.629 1.00 0.00 C ATOM 1119 C THR A 69 -5.288 4.385 -9.050 1.00 0.00 C ATOM 1120 O THR A 69 -4.938 3.328 -8.526 1.00 0.00 O ATOM 1121 CB THR A 69 -3.150 5.646 -8.804 1.00 0.00 C ATOM 1122 OG1 THR A 69 -2.847 5.295 -10.147 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.557 4.597 -7.856 1.00 0.00 C ATOM 0 H THR A 69 -4.960 5.230 -6.606 1.00 0.00 H new ATOM 0 HA THR A 69 -5.069 6.513 -9.258 1.00 0.00 H new ATOM 0 HB THR A 69 -2.719 6.619 -8.570 1.00 0.00 H new ATOM 0 HG1 THR A 69 -1.875 5.251 -10.262 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.476 4.556 -7.989 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.786 4.867 -6.825 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.987 3.621 -8.079 1.00 0.00 H new