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 29 TYR OH : rot 180:sc= -2.13 USER MOD Set 1.2: A 49 GLN : amide:sc= -2.74 K(o=-4.9,f=-8!) USER MOD Set 2.1: A 31 THR OG1 : rot 110:sc= -0.544 USER MOD Set 2.2: A 32 SER OG : rot 104:sc= 1.4 USER MOD Single : A 15 TYR OH : rot -3:sc= 0.0162 USER MOD Single : A 16 GLN : amide:sc= -2.59 K(o=-2.6,f=-4.2!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.76 K(o=-1.8,f=-3.1!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.254 USER MOD Single : A 33 GLN : amide:sc= -0.0244 X(o=-0.024,f=-0.34) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 159:sc= -0.0311 (180deg=-0.281) USER MOD Single : A 44 THR OG1 : rot 6:sc= -2.52 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 144:sc= -0.241 (180deg=-1.18!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -157:sc= -7.23! (180deg=-10.4!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 66:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.670 -10.833 -5.941 1.00 0.00 N ATOM 164 CA CYS A 11 -2.995 -10.108 -4.717 1.00 0.00 C ATOM 165 C CYS A 11 -1.759 -9.977 -3.833 1.00 0.00 C ATOM 166 O CYS A 11 -0.659 -10.373 -4.220 1.00 0.00 O ATOM 167 CB CYS A 11 -4.098 -10.833 -3.947 1.00 0.00 C ATOM 168 SG CYS A 11 -5.602 -10.858 -4.953 1.00 0.00 S ATOM 0 HA CYS A 11 -3.345 -9.113 -4.992 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.786 -11.850 -3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.288 -10.330 -2.999 1.00 0.00 H new ATOM 173 N CYS A 12 -1.948 -9.407 -2.648 1.00 0.00 N ATOM 174 CA CYS A 12 -0.837 -9.216 -1.722 1.00 0.00 C ATOM 175 C CYS A 12 -0.708 -10.398 -0.767 1.00 0.00 C ATOM 176 O CYS A 12 0.398 -10.822 -0.432 1.00 0.00 O ATOM 177 CB CYS A 12 -1.043 -7.943 -0.901 1.00 0.00 C ATOM 178 SG CYS A 12 -0.400 -6.524 -1.820 1.00 0.00 S ATOM 0 H CYS A 12 -2.850 -9.072 -2.308 1.00 0.00 H new ATOM 0 HA CYS A 12 0.074 -9.134 -2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.103 -7.802 -0.688 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.534 -8.030 0.059 1.00 0.00 H new ATOM 183 N LEU A 13 -1.849 -10.915 -0.321 1.00 0.00 N ATOM 184 CA LEU A 13 -1.849 -12.042 0.614 1.00 0.00 C ATOM 185 C LEU A 13 -1.133 -11.671 1.918 1.00 0.00 C ATOM 186 O LEU A 13 -0.708 -12.543 2.676 1.00 0.00 O ATOM 187 CB LEU A 13 -1.147 -13.248 -0.010 1.00 0.00 C ATOM 188 CG LEU A 13 -1.737 -14.609 0.361 1.00 0.00 C ATOM 189 CD1 LEU A 13 -1.473 -15.607 -0.767 1.00 0.00 C ATOM 190 CD2 LEU A 13 -1.081 -15.114 1.649 1.00 0.00 C ATOM 0 H LEU A 13 -2.775 -10.579 -0.586 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.887 -12.292 0.834 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.173 -13.142 -1.095 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.098 -13.231 0.287 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.812 -14.508 0.512 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.894 -16.577 -0.501 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.938 -15.249 -1.686 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.398 -15.708 -0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.501 -16.084 1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.006 -15.213 1.495 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.268 -14.405 2.455 1.00 0.00 H new ATOM 202 N GLY A 14 -1.005 -10.370 2.167 1.00 0.00 N ATOM 203 CA GLY A 14 -0.341 -9.885 3.373 1.00 0.00 C ATOM 204 C GLY A 14 -0.420 -8.364 3.437 1.00 0.00 C ATOM 205 O GLY A 14 -1.126 -7.737 2.646 1.00 0.00 O ATOM 0 H GLY A 14 -1.352 -9.635 1.551 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.810 -10.319 4.256 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.701 -10.204 3.377 1.00 0.00 H new ATOM 209 N TYR A 15 0.306 -7.774 4.382 1.00 0.00 N ATOM 210 CA TYR A 15 0.296 -6.320 4.523 1.00 0.00 C ATOM 211 C TYR A 15 1.591 -5.824 5.156 1.00 0.00 C ATOM 212 O TYR A 15 2.389 -6.604 5.675 1.00 0.00 O ATOM 213 CB TYR A 15 -0.882 -5.876 5.389 1.00 0.00 C ATOM 214 CG TYR A 15 -2.171 -6.278 4.716 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.743 -5.443 3.750 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.791 -7.487 5.054 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.935 -5.816 3.121 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.985 -7.860 4.425 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.557 -7.025 3.458 1.00 0.00 C ATOM 220 OH TYR A 15 -5.733 -7.393 2.839 1.00 0.00 O ATOM 0 H TYR A 15 0.898 -8.268 5.050 1.00 0.00 H new ATOM 0 HA TYR A 15 0.200 -5.892 3.525 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.815 -6.333 6.376 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.855 -4.796 5.535 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.264 -4.511 3.490 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.349 -8.131 5.799 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -4.376 -5.172 2.375 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.465 -8.792 4.686 1.00 0.00 H new ATOM 0 HH TYR A 15 -6.020 -6.680 2.231 1.00 0.00 H new ATOM 230 N GLN A 16 1.784 -4.509 5.105 1.00 0.00 N ATOM 231 CA GLN A 16 2.984 -3.898 5.672 1.00 0.00 C ATOM 232 C GLN A 16 3.062 -4.167 7.171 1.00 0.00 C ATOM 233 O GLN A 16 4.127 -4.474 7.705 1.00 0.00 O ATOM 234 CB GLN A 16 2.982 -2.376 5.446 1.00 0.00 C ATOM 235 CG GLN A 16 4.402 -1.890 5.110 1.00 0.00 C ATOM 236 CD GLN A 16 5.377 -2.266 6.225 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.854 -3.399 6.283 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.710 -1.374 7.115 1.00 0.00 N ATOM 0 H GLN A 16 1.131 -3.850 4.681 1.00 0.00 H new ATOM 0 HA GLN A 16 3.846 -4.339 5.171 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.301 -2.122 4.634 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.617 -1.868 6.339 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.730 -2.331 4.169 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.399 -0.809 4.971 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.315 -0.435 7.068 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.365 -1.615 7.858 1.00 0.00 H new ATOM 247 N LYS A 17 1.910 -4.027 7.839 1.00 0.00 N ATOM 248 CA LYS A 17 1.796 -4.232 9.298 1.00 0.00 C ATOM 249 C LYS A 17 2.125 -2.945 10.056 1.00 0.00 C ATOM 250 O LYS A 17 1.412 -2.561 10.982 1.00 0.00 O ATOM 251 CB LYS A 17 2.701 -5.364 9.809 1.00 0.00 C ATOM 252 CG LYS A 17 2.048 -6.035 11.019 1.00 0.00 C ATOM 253 CD LYS A 17 3.132 -6.519 11.983 1.00 0.00 C ATOM 254 CE LYS A 17 2.485 -7.286 13.137 1.00 0.00 C ATOM 255 NZ LYS A 17 3.307 -7.117 14.369 1.00 0.00 N ATOM 0 H LYS A 17 1.031 -3.770 7.390 1.00 0.00 H new ATOM 0 HA LYS A 17 0.761 -4.518 9.485 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.866 -6.097 9.019 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.678 -4.966 10.084 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.385 -5.332 11.524 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.434 -6.875 10.695 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.840 -7.160 11.458 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.696 -5.670 12.368 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.473 -6.920 13.309 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.403 -8.343 12.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.867 -7.639 15.154 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.264 -7.487 14.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.364 -6.108 14.613 1.00 0.00 H new ATOM 269 N ARG A 18 3.204 -2.278 9.654 1.00 0.00 N ATOM 270 CA ARG A 18 3.600 -1.033 10.307 1.00 0.00 C ATOM 271 C ARG A 18 3.113 0.167 9.489 1.00 0.00 C ATOM 272 O ARG A 18 2.851 0.038 8.293 1.00 0.00 O ATOM 273 CB ARG A 18 5.122 -0.955 10.454 1.00 0.00 C ATOM 274 CG ARG A 18 5.645 -2.237 11.103 1.00 0.00 C ATOM 275 CD ARG A 18 5.293 -2.236 12.592 1.00 0.00 C ATOM 276 NE ARG A 18 6.223 -1.386 13.341 1.00 0.00 N ATOM 277 CZ ARG A 18 5.947 -0.944 14.577 1.00 0.00 C ATOM 278 NH1 ARG A 18 4.822 -1.257 15.175 1.00 0.00 N ATOM 279 NH2 ARG A 18 6.813 -0.190 15.195 1.00 0.00 N ATOM 0 H ARG A 18 3.812 -2.573 8.890 1.00 0.00 H new ATOM 0 HA ARG A 18 3.147 -1.013 11.298 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.584 -0.816 9.477 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.394 -0.092 11.061 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.208 -3.108 10.616 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.725 -2.308 10.974 1.00 0.00 H new ATOM 0 HD2 ARG A 18 4.273 -1.878 12.730 1.00 0.00 H new ATOM 0 HD3 ARG A 18 5.329 -3.254 12.980 1.00 0.00 H new ATOM 0 HE ARG A 18 7.108 -1.122 12.909 1.00 0.00 H new ATOM 0 HH11 ARG A 18 4.139 -1.847 14.700 1.00 0.00 H new ATOM 0 HH12 ARG A 18 4.631 -0.911 16.115 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.691 0.058 14.738 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.613 0.151 16.135 1.00 0.00 H new ATOM 293 N PRO A 19 2.974 1.346 10.116 1.00 0.00 N ATOM 294 CA PRO A 19 2.503 2.549 9.411 1.00 0.00 C ATOM 295 C PRO A 19 3.610 3.286 8.661 1.00 0.00 C ATOM 296 O PRO A 19 4.734 3.416 9.146 1.00 0.00 O ATOM 297 CB PRO A 19 1.960 3.398 10.553 1.00 0.00 C ATOM 298 CG PRO A 19 2.659 2.939 11.828 1.00 0.00 C ATOM 299 CD PRO A 19 3.271 1.562 11.551 1.00 0.00 C ATOM 0 HA PRO A 19 1.777 2.314 8.633 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.149 4.456 10.370 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.880 3.278 10.642 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.432 3.650 12.118 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.950 2.884 12.654 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.343 1.550 11.747 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.824 0.789 12.176 1.00 0.00 H new ATOM 307 N LEU A 20 3.269 3.769 7.467 1.00 0.00 N ATOM 308 CA LEU A 20 4.229 4.500 6.642 1.00 0.00 C ATOM 309 C LEU A 20 3.946 6.006 6.707 1.00 0.00 C ATOM 310 O LEU A 20 2.794 6.414 6.850 1.00 0.00 O ATOM 311 CB LEU A 20 4.145 4.053 5.176 1.00 0.00 C ATOM 312 CG LEU A 20 3.773 2.584 4.949 1.00 0.00 C ATOM 313 CD1 LEU A 20 3.187 2.422 3.544 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.025 1.710 5.088 1.00 0.00 C ATOM 0 H LEU A 20 2.343 3.668 7.052 1.00 0.00 H new ATOM 0 HA LEU A 20 5.226 4.288 7.029 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.411 4.677 4.667 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.108 4.242 4.702 1.00 0.00 H new ATOM 0 HG LEU A 20 3.035 2.276 5.690 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.921 1.378 3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.296 3.043 3.447 1.00 0.00 H new ATOM 0 HD13 LEU A 20 3.926 2.730 2.804 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.759 0.665 4.926 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.765 2.015 4.348 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.442 1.828 6.088 1.00 0.00 H new ATOM 326 N PRO A 21 4.984 6.853 6.598 1.00 0.00 N ATOM 327 CA PRO A 21 4.800 8.314 6.641 1.00 0.00 C ATOM 328 C PRO A 21 4.417 8.895 5.283 1.00 0.00 C ATOM 329 O PRO A 21 5.039 8.591 4.265 1.00 0.00 O ATOM 330 CB PRO A 21 6.180 8.802 7.061 1.00 0.00 C ATOM 331 CG PRO A 21 7.180 7.724 6.653 1.00 0.00 C ATOM 332 CD PRO A 21 6.393 6.426 6.428 1.00 0.00 C ATOM 0 HA PRO A 21 3.992 8.615 7.308 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.417 9.750 6.578 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.217 8.974 8.137 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.708 8.015 5.745 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.933 7.586 7.429 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.572 6.013 5.435 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.671 5.656 7.148 1.00 0.00 H new ATOM 340 N GLN A 22 3.395 9.744 5.279 1.00 0.00 N ATOM 341 CA GLN A 22 2.946 10.376 4.040 1.00 0.00 C ATOM 342 C GLN A 22 3.986 11.381 3.522 1.00 0.00 C ATOM 343 O GLN A 22 3.892 11.857 2.392 1.00 0.00 O ATOM 344 CB GLN A 22 1.620 11.105 4.265 1.00 0.00 C ATOM 345 CG GLN A 22 0.974 11.427 2.915 1.00 0.00 C ATOM 346 CD GLN A 22 1.336 12.849 2.499 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.459 13.737 3.343 1.00 0.00 O ATOM 348 NE2 GLN A 22 1.515 13.121 1.235 1.00 0.00 N ATOM 0 H GLN A 22 2.866 10.010 6.109 1.00 0.00 H new ATOM 0 HA GLN A 22 2.814 9.588 3.298 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.950 10.486 4.861 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.789 12.024 4.827 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.315 10.719 2.160 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.109 11.322 2.985 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.413 12.385 0.536 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.757 14.069 0.947 1.00 0.00 H new ATOM 357 N VAL A 23 4.974 11.707 4.364 1.00 0.00 N ATOM 358 CA VAL A 23 6.019 12.661 3.992 1.00 0.00 C ATOM 359 C VAL A 23 6.676 12.293 2.652 1.00 0.00 C ATOM 360 O VAL A 23 7.222 13.154 1.964 1.00 0.00 O ATOM 361 CB VAL A 23 7.086 12.710 5.099 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.769 11.344 5.233 1.00 0.00 C ATOM 363 CG2 VAL A 23 8.138 13.770 4.767 1.00 0.00 C ATOM 0 H VAL A 23 5.069 11.324 5.305 1.00 0.00 H new ATOM 0 HA VAL A 23 5.555 13.641 3.876 1.00 0.00 H new ATOM 0 HB VAL A 23 6.599 12.965 6.040 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.523 11.390 6.019 1.00 0.00 H new ATOM 0 HG12 VAL A 23 7.025 10.589 5.487 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.246 11.081 4.289 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.889 13.797 5.557 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.617 13.523 3.819 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.659 14.746 4.688 1.00 0.00 H new ATOM 373 N LEU A 24 6.624 11.011 2.295 1.00 0.00 N ATOM 374 CA LEU A 24 7.232 10.568 1.037 1.00 0.00 C ATOM 375 C LEU A 24 6.284 9.694 0.206 1.00 0.00 C ATOM 376 O LEU A 24 6.652 9.228 -0.873 1.00 0.00 O ATOM 377 CB LEU A 24 8.545 9.805 1.310 1.00 0.00 C ATOM 378 CG LEU A 24 8.431 8.333 1.759 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.288 8.159 2.762 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.182 7.440 0.541 1.00 0.00 C ATOM 0 H LEU A 24 6.179 10.274 2.842 1.00 0.00 H new ATOM 0 HA LEU A 24 7.446 11.465 0.456 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.147 9.834 0.402 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.098 10.349 2.076 1.00 0.00 H new ATOM 0 HG LEU A 24 9.365 8.046 2.241 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.226 7.114 3.065 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.475 8.780 3.638 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.348 8.459 2.298 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.102 6.401 0.862 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.255 7.741 0.052 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.011 7.541 -0.160 1.00 0.00 H new ATOM 392 N LEU A 25 5.064 9.472 0.699 1.00 0.00 N ATOM 393 CA LEU A 25 4.103 8.653 -0.037 1.00 0.00 C ATOM 394 C LEU A 25 3.570 9.422 -1.243 1.00 0.00 C ATOM 395 O LEU A 25 3.831 10.614 -1.400 1.00 0.00 O ATOM 396 CB LEU A 25 2.936 8.259 0.870 1.00 0.00 C ATOM 397 CG LEU A 25 2.329 6.876 0.608 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.432 5.815 0.608 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.318 6.557 1.710 1.00 0.00 C ATOM 0 H LEU A 25 4.724 9.840 1.587 1.00 0.00 H new ATOM 0 HA LEU A 25 4.611 7.752 -0.379 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.275 8.296 1.905 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.150 9.007 0.765 1.00 0.00 H new ATOM 0 HG LEU A 25 1.833 6.876 -0.363 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.994 4.835 0.421 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.157 6.043 -0.174 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.932 5.810 1.576 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.882 5.574 1.530 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.821 6.559 2.677 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.529 7.310 1.709 1.00 0.00 H new ATOM 411 N SER A 26 2.825 8.724 -2.099 1.00 0.00 N ATOM 412 CA SER A 26 2.268 9.359 -3.292 1.00 0.00 C ATOM 413 C SER A 26 0.781 9.043 -3.440 1.00 0.00 C ATOM 414 O SER A 26 -0.068 9.925 -3.322 1.00 0.00 O ATOM 415 CB SER A 26 3.008 8.883 -4.543 1.00 0.00 C ATOM 416 OG SER A 26 3.118 9.962 -5.463 1.00 0.00 O ATOM 0 H SER A 26 2.596 7.736 -1.992 1.00 0.00 H new ATOM 0 HA SER A 26 2.391 10.436 -3.180 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.999 8.515 -4.276 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.473 8.052 -5.002 1.00 0.00 H new ATOM 0 HG SER A 26 3.593 9.661 -6.265 1.00 0.00 H new ATOM 422 N SER A 27 0.476 7.776 -3.708 1.00 0.00 N ATOM 423 CA SER A 27 -0.914 7.358 -3.882 1.00 0.00 C ATOM 424 C SER A 27 -1.086 5.891 -3.490 1.00 0.00 C ATOM 425 O SER A 27 -0.189 5.278 -2.911 1.00 0.00 O ATOM 426 CB SER A 27 -1.349 7.544 -5.336 1.00 0.00 C ATOM 427 OG SER A 27 -0.555 8.556 -5.943 1.00 0.00 O ATOM 0 H SER A 27 1.162 7.028 -3.809 1.00 0.00 H new ATOM 0 HA SER A 27 -1.536 7.978 -3.236 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.242 6.607 -5.882 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.403 7.819 -5.379 1.00 0.00 H new ATOM 0 HG SER A 27 -0.833 8.674 -6.875 1.00 0.00 H new ATOM 433 N TRP A 28 -2.251 5.336 -3.817 1.00 0.00 N ATOM 434 CA TRP A 28 -2.545 3.939 -3.501 1.00 0.00 C ATOM 435 C TRP A 28 -3.486 3.355 -4.544 1.00 0.00 C ATOM 436 O TRP A 28 -4.455 3.995 -4.952 1.00 0.00 O ATOM 437 CB TRP A 28 -3.204 3.816 -2.123 1.00 0.00 C ATOM 438 CG TRP A 28 -4.355 4.768 -2.028 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.261 6.061 -1.638 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.763 4.532 -2.325 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.518 6.635 -1.680 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.478 5.732 -2.099 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.483 3.405 -2.767 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.856 5.810 -2.307 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.869 3.482 -2.974 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.553 4.682 -2.747 1.00 0.00 C ATOM 0 H TRP A 28 -3.004 5.829 -4.298 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.602 3.392 -3.498 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.550 2.795 -1.965 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.476 4.031 -1.341 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.352 6.563 -1.342 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.713 7.605 -1.432 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.965 2.475 -2.948 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.380 6.737 -2.129 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.411 2.610 -3.310 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.619 4.736 -2.912 1.00 0.00 H new ATOM 457 N TYR A 29 -3.200 2.127 -4.971 1.00 0.00 N ATOM 458 CA TYR A 29 -4.046 1.472 -5.967 1.00 0.00 C ATOM 459 C TYR A 29 -4.621 0.161 -5.406 1.00 0.00 C ATOM 460 O TYR A 29 -3.941 -0.546 -4.662 1.00 0.00 O ATOM 461 CB TYR A 29 -3.264 1.205 -7.268 1.00 0.00 C ATOM 462 CG TYR A 29 -2.213 0.128 -7.075 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.001 0.425 -6.439 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.453 -1.168 -7.551 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.032 -0.573 -6.279 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.484 -2.164 -7.392 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.272 -1.868 -6.757 1.00 0.00 C ATOM 468 OH TYR A 29 0.683 -2.849 -6.600 1.00 0.00 O ATOM 0 H TYR A 29 -2.405 1.574 -4.651 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.873 2.143 -6.202 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.956 0.903 -8.054 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.786 2.126 -7.602 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.814 1.423 -6.072 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.387 -1.398 -8.041 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.902 -0.344 -5.787 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.671 -3.162 -7.759 1.00 0.00 H new ATOM 0 HH TYR A 29 0.357 -3.688 -6.987 1.00 0.00 H new ATOM 478 N PRO A 30 -5.879 -0.181 -5.743 1.00 0.00 N ATOM 479 CA PRO A 30 -6.508 -1.416 -5.240 1.00 0.00 C ATOM 480 C PRO A 30 -6.107 -2.652 -6.039 1.00 0.00 C ATOM 481 O PRO A 30 -5.918 -2.593 -7.254 1.00 0.00 O ATOM 482 CB PRO A 30 -7.993 -1.119 -5.412 1.00 0.00 C ATOM 483 CG PRO A 30 -8.114 -0.063 -6.505 1.00 0.00 C ATOM 484 CD PRO A 30 -6.749 0.621 -6.636 1.00 0.00 C ATOM 0 HA PRO A 30 -6.210 -1.648 -4.218 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.537 -2.022 -5.687 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.425 -0.758 -4.478 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.406 -0.521 -7.450 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.885 0.665 -6.252 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.390 0.608 -7.665 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.791 1.665 -6.326 1.00 0.00 H new ATOM 492 N THR A 31 -5.984 -3.774 -5.337 1.00 0.00 N ATOM 493 CA THR A 31 -5.608 -5.030 -5.981 1.00 0.00 C ATOM 494 C THR A 31 -6.849 -5.881 -6.241 1.00 0.00 C ATOM 495 O THR A 31 -7.970 -5.486 -5.919 1.00 0.00 O ATOM 496 CB THR A 31 -4.633 -5.809 -5.092 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.344 -7.069 -5.683 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.253 -6.017 -3.710 1.00 0.00 C ATOM 0 H THR A 31 -6.137 -3.841 -4.331 1.00 0.00 H new ATOM 0 HA THR A 31 -5.124 -4.800 -6.930 1.00 0.00 H new ATOM 0 HB THR A 31 -3.708 -5.242 -4.990 1.00 0.00 H new ATOM 0 HG1 THR A 31 -3.418 -7.075 -6.003 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.558 -6.571 -3.079 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.462 -5.049 -3.256 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.181 -6.580 -3.809 1.00 0.00 H new ATOM 506 N SER A 32 -6.636 -7.055 -6.827 1.00 0.00 N ATOM 507 CA SER A 32 -7.742 -7.964 -7.130 1.00 0.00 C ATOM 508 C SER A 32 -8.477 -8.353 -5.848 1.00 0.00 C ATOM 509 O SER A 32 -7.858 -8.671 -4.833 1.00 0.00 O ATOM 510 CB SER A 32 -7.222 -9.230 -7.818 1.00 0.00 C ATOM 511 OG SER A 32 -5.852 -9.422 -7.489 1.00 0.00 O ATOM 0 H SER A 32 -5.716 -7.400 -7.101 1.00 0.00 H new ATOM 0 HA SER A 32 -8.431 -7.448 -7.799 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.807 -10.094 -7.503 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.339 -9.143 -8.898 1.00 0.00 H new ATOM 0 HG SER A 32 -5.772 -10.141 -6.827 1.00 0.00 H new ATOM 517 N GLN A 33 -9.806 -8.319 -5.908 1.00 0.00 N ATOM 518 CA GLN A 33 -10.621 -8.665 -4.746 1.00 0.00 C ATOM 519 C GLN A 33 -11.224 -10.060 -4.901 1.00 0.00 C ATOM 520 O GLN A 33 -12.307 -10.341 -4.387 1.00 0.00 O ATOM 521 CB GLN A 33 -11.753 -7.652 -4.566 1.00 0.00 C ATOM 522 CG GLN A 33 -12.182 -7.619 -3.098 1.00 0.00 C ATOM 523 CD GLN A 33 -12.912 -6.312 -2.810 1.00 0.00 C ATOM 524 OE1 GLN A 33 -12.419 -5.232 -3.135 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.073 -6.346 -2.213 1.00 0.00 N ATOM 0 H GLN A 33 -10.337 -8.058 -6.739 1.00 0.00 H new ATOM 0 HA GLN A 33 -9.973 -8.649 -3.870 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -11.423 -6.662 -4.881 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.600 -7.922 -5.197 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.832 -8.466 -2.879 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -11.310 -7.711 -2.451 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -14.482 -7.241 -1.944 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -14.571 -5.478 -2.016 1.00 0.00 H new ATOM 534 N LEU A 34 -10.513 -10.929 -5.613 1.00 0.00 N ATOM 535 CA LEU A 34 -10.990 -12.293 -5.826 1.00 0.00 C ATOM 536 C LEU A 34 -10.252 -13.271 -4.913 1.00 0.00 C ATOM 537 O LEU A 34 -10.793 -14.310 -4.530 1.00 0.00 O ATOM 538 CB LEU A 34 -10.782 -12.716 -7.284 1.00 0.00 C ATOM 539 CG LEU A 34 -11.370 -11.773 -8.345 1.00 0.00 C ATOM 540 CD1 LEU A 34 -12.811 -11.403 -7.979 1.00 0.00 C ATOM 541 CD2 LEU A 34 -10.523 -10.501 -8.423 1.00 0.00 C ATOM 0 H LEU A 34 -9.615 -10.718 -6.048 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.054 -12.313 -5.592 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -9.712 -12.813 -7.465 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -11.220 -13.705 -7.422 1.00 0.00 H new ATOM 0 HG LEU A 34 -11.365 -12.278 -9.311 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.219 -10.734 -8.737 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.417 -12.307 -7.929 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -12.824 -10.904 -7.010 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.940 -9.832 -9.176 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.525 -10.003 -7.454 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.500 -10.761 -8.695 1.00 0.00 H new ATOM 553 N CYS A 35 -9.011 -12.932 -4.567 1.00 0.00 N ATOM 554 CA CYS A 35 -8.208 -13.792 -3.696 1.00 0.00 C ATOM 555 C CYS A 35 -8.884 -13.940 -2.336 1.00 0.00 C ATOM 556 O CYS A 35 -10.025 -13.520 -2.148 1.00 0.00 O ATOM 557 CB CYS A 35 -6.804 -13.206 -3.495 1.00 0.00 C ATOM 558 SG CYS A 35 -6.060 -12.818 -5.099 1.00 0.00 S ATOM 0 H CYS A 35 -8.543 -12.078 -4.872 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.122 -14.768 -4.174 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -6.861 -12.305 -2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.178 -13.917 -2.957 1.00 0.00 H new ATOM 563 N SER A 36 -8.170 -14.543 -1.388 1.00 0.00 N ATOM 564 CA SER A 36 -8.719 -14.740 -0.049 1.00 0.00 C ATOM 565 C SER A 36 -8.111 -13.753 0.951 1.00 0.00 C ATOM 566 O SER A 36 -8.147 -13.979 2.160 1.00 0.00 O ATOM 567 CB SER A 36 -8.444 -16.163 0.435 1.00 0.00 C ATOM 568 OG SER A 36 -9.350 -17.058 -0.199 1.00 0.00 O ATOM 0 H SER A 36 -7.223 -14.899 -1.519 1.00 0.00 H new ATOM 0 HA SER A 36 -9.794 -14.569 -0.109 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.416 -16.445 0.206 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.557 -16.219 1.518 1.00 0.00 H new ATOM 0 HG SER A 36 -9.175 -17.972 0.108 1.00 0.00 H new ATOM 574 N LYS A 37 -7.555 -12.653 0.440 1.00 0.00 N ATOM 575 CA LYS A 37 -6.953 -11.646 1.311 1.00 0.00 C ATOM 576 C LYS A 37 -6.597 -10.385 0.507 1.00 0.00 C ATOM 577 O LYS A 37 -5.423 -10.029 0.383 1.00 0.00 O ATOM 578 CB LYS A 37 -5.689 -12.203 1.974 1.00 0.00 C ATOM 579 CG LYS A 37 -5.371 -11.392 3.231 1.00 0.00 C ATOM 580 CD LYS A 37 -4.748 -12.307 4.287 1.00 0.00 C ATOM 581 CE LYS A 37 -4.806 -11.623 5.654 1.00 0.00 C ATOM 582 NZ LYS A 37 -6.201 -11.676 6.176 1.00 0.00 N ATOM 0 H LYS A 37 -7.510 -12.440 -0.556 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.677 -11.385 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -5.833 -13.252 2.232 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.851 -12.159 1.278 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.685 -10.580 2.989 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.281 -10.935 3.621 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.282 -13.257 4.321 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -3.714 -12.532 4.025 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.127 -12.117 6.349 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.477 -10.587 5.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.190 -11.550 7.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.764 -10.918 5.740 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.624 -12.598 5.944 1.00 0.00 H new ATOM 596 N PRO A 38 -7.601 -9.690 -0.056 1.00 0.00 N ATOM 597 CA PRO A 38 -7.354 -8.472 -0.847 1.00 0.00 C ATOM 598 C PRO A 38 -7.223 -7.219 0.018 1.00 0.00 C ATOM 599 O PRO A 38 -7.587 -7.215 1.194 1.00 0.00 O ATOM 600 CB PRO A 38 -8.602 -8.393 -1.714 1.00 0.00 C ATOM 601 CG PRO A 38 -9.705 -9.153 -0.985 1.00 0.00 C ATOM 602 CD PRO A 38 -9.032 -10.061 0.051 1.00 0.00 C ATOM 0 HA PRO A 38 -6.417 -8.519 -1.401 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -8.893 -7.355 -1.877 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.417 -8.830 -2.695 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.391 -8.460 -0.499 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.293 -9.743 -1.688 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.420 -9.885 1.054 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.193 -11.116 -0.172 1.00 0.00 H new ATOM 610 N GLY A 39 -6.703 -6.156 -0.586 1.00 0.00 N ATOM 611 CA GLY A 39 -6.523 -4.891 0.121 1.00 0.00 C ATOM 612 C GLY A 39 -6.125 -3.790 -0.856 1.00 0.00 C ATOM 613 O GLY A 39 -6.725 -3.641 -1.920 1.00 0.00 O ATOM 0 H GLY A 39 -6.399 -6.144 -1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.446 -4.617 0.631 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.756 -5.001 0.888 1.00 0.00 H new ATOM 617 N VAL A 40 -5.100 -3.025 -0.490 1.00 0.00 N ATOM 618 CA VAL A 40 -4.628 -1.947 -1.353 1.00 0.00 C ATOM 619 C VAL A 40 -3.127 -1.748 -1.185 1.00 0.00 C ATOM 620 O VAL A 40 -2.597 -1.808 -0.078 1.00 0.00 O ATOM 621 CB VAL A 40 -5.334 -0.627 -1.026 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.994 0.411 -2.092 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.845 -0.844 -0.997 1.00 0.00 C ATOM 0 H VAL A 40 -4.587 -3.129 0.385 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.854 -2.232 -2.381 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.000 -0.274 -0.051 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.496 1.350 -1.859 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.916 0.572 -2.113 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.326 0.054 -3.067 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.343 0.097 -0.764 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.180 -1.201 -1.971 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.092 -1.583 -0.235 1.00 0.00 H new ATOM 633 N ILE A 41 -2.455 -1.500 -2.302 1.00 0.00 N ATOM 634 CA ILE A 41 -1.016 -1.282 -2.283 1.00 0.00 C ATOM 635 C ILE A 41 -0.728 0.219 -2.387 1.00 0.00 C ATOM 636 O ILE A 41 -1.341 0.931 -3.182 1.00 0.00 O ATOM 637 CB ILE A 41 -0.355 -2.052 -3.444 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.385 -3.548 -3.123 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.105 -1.621 -3.643 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.811 -4.079 -3.273 1.00 0.00 C ATOM 0 H ILE A 41 -2.881 -1.445 -3.227 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.598 -1.653 -1.347 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.907 -1.835 -4.359 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.286 -4.087 -3.792 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.028 -3.719 -2.107 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.541 -2.183 -4.469 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.142 -0.555 -3.870 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.670 -1.818 -2.732 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.829 -5.144 -3.044 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.471 -3.549 -2.586 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.152 -3.923 -4.296 1.00 0.00 H new ATOM 652 N PHE A 42 0.209 0.684 -1.567 1.00 0.00 N ATOM 653 CA PHE A 42 0.572 2.098 -1.565 1.00 0.00 C ATOM 654 C PHE A 42 1.841 2.329 -2.376 1.00 0.00 C ATOM 655 O PHE A 42 2.889 1.749 -2.093 1.00 0.00 O ATOM 656 CB PHE A 42 0.810 2.587 -0.135 1.00 0.00 C ATOM 657 CG PHE A 42 -0.501 3.010 0.480 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.356 2.051 1.035 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.859 4.362 0.499 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.571 2.444 1.607 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.074 4.756 1.070 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.930 3.797 1.625 1.00 0.00 C ATOM 0 H PHE A 42 0.727 0.110 -0.901 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.253 2.653 -2.012 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.264 1.795 0.460 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.509 3.424 -0.138 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.078 1.007 1.022 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.198 5.102 0.073 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.231 1.704 2.034 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.352 5.800 1.083 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.867 4.101 2.067 1.00 0.00 H new ATOM 672 N LEU A 43 1.738 3.190 -3.382 1.00 0.00 N ATOM 673 CA LEU A 43 2.888 3.502 -4.225 1.00 0.00 C ATOM 674 C LEU A 43 3.547 4.791 -3.750 1.00 0.00 C ATOM 675 O LEU A 43 3.055 5.888 -4.016 1.00 0.00 O ATOM 676 CB LEU A 43 2.455 3.677 -5.681 1.00 0.00 C ATOM 677 CG LEU A 43 1.611 2.532 -6.253 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.607 3.088 -7.265 1.00 0.00 C ATOM 679 CD2 LEU A 43 2.528 1.525 -6.949 1.00 0.00 C ATOM 0 H LEU A 43 0.880 3.681 -3.633 1.00 0.00 H new ATOM 0 HA LEU A 43 3.595 2.675 -4.155 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.887 4.603 -5.766 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.347 3.793 -6.297 1.00 0.00 H new ATOM 0 HG LEU A 43 1.073 2.040 -5.443 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.009 2.272 -7.670 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.047 3.807 -6.771 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.143 3.582 -8.076 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.930 0.710 -7.357 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.065 2.021 -7.758 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.243 1.126 -6.229 1.00 0.00 H new ATOM 691 N THR A 44 4.667 4.654 -3.046 1.00 0.00 N ATOM 692 CA THR A 44 5.377 5.824 -2.545 1.00 0.00 C ATOM 693 C THR A 44 5.879 6.671 -3.710 1.00 0.00 C ATOM 694 O THR A 44 5.795 6.266 -4.869 1.00 0.00 O ATOM 695 CB THR A 44 6.569 5.395 -1.683 1.00 0.00 C ATOM 696 OG1 THR A 44 7.398 4.504 -2.419 1.00 0.00 O ATOM 697 CG2 THR A 44 6.061 4.688 -0.426 1.00 0.00 C ATOM 0 H THR A 44 5.096 3.759 -2.813 1.00 0.00 H new ATOM 0 HA THR A 44 4.687 6.411 -1.939 1.00 0.00 H new ATOM 0 HB THR A 44 7.144 6.277 -1.402 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.072 4.440 -3.341 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.909 4.383 0.187 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.428 5.368 0.143 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.484 3.808 -0.711 1.00 0.00 H new ATOM 705 N LYS A 45 6.403 7.851 -3.392 1.00 0.00 N ATOM 706 CA LYS A 45 6.916 8.747 -4.426 1.00 0.00 C ATOM 707 C LYS A 45 8.055 8.077 -5.189 1.00 0.00 C ATOM 708 O LYS A 45 7.989 7.899 -6.405 1.00 0.00 O ATOM 709 CB LYS A 45 7.430 10.047 -3.803 1.00 0.00 C ATOM 710 CG LYS A 45 6.254 10.995 -3.557 1.00 0.00 C ATOM 711 CD LYS A 45 6.520 11.823 -2.298 1.00 0.00 C ATOM 712 CE LYS A 45 7.183 13.146 -2.688 1.00 0.00 C ATOM 713 NZ LYS A 45 8.057 13.610 -1.573 1.00 0.00 N ATOM 0 H LYS A 45 6.484 8.207 -2.440 1.00 0.00 H new ATOM 0 HA LYS A 45 6.100 8.973 -5.112 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.943 9.835 -2.865 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.158 10.517 -4.465 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.118 11.653 -4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.332 10.425 -3.442 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.585 12.014 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.164 11.269 -1.615 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.772 13.017 -3.596 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.423 13.896 -2.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 8.508 14.509 -1.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.483 13.749 -0.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.790 12.896 -1.387 1.00 0.00 H new ATOM 727 N ARG A 46 9.101 7.709 -4.456 1.00 0.00 N ATOM 728 CA ARG A 46 10.259 7.056 -5.065 1.00 0.00 C ATOM 729 C ARG A 46 10.640 5.768 -4.325 1.00 0.00 C ATOM 730 O ARG A 46 11.605 5.099 -4.695 1.00 0.00 O ATOM 731 CB ARG A 46 11.459 7.999 -5.042 1.00 0.00 C ATOM 732 CG ARG A 46 12.584 7.418 -5.902 1.00 0.00 C ATOM 733 CD ARG A 46 13.418 8.557 -6.488 1.00 0.00 C ATOM 734 NE ARG A 46 14.026 8.151 -7.758 1.00 0.00 N ATOM 735 CZ ARG A 46 13.303 7.992 -8.876 1.00 0.00 C ATOM 736 NH1 ARG A 46 12.007 8.195 -8.883 1.00 0.00 N ATOM 737 NH2 ARG A 46 13.900 7.628 -9.978 1.00 0.00 N ATOM 0 H ARG A 46 9.173 7.849 -3.448 1.00 0.00 H new ATOM 0 HA ARG A 46 9.987 6.804 -6.090 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.170 8.981 -5.417 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.805 8.139 -4.018 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.215 6.763 -5.301 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.166 6.809 -6.704 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.788 9.433 -6.644 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.197 8.845 -5.782 1.00 0.00 H new ATOM 0 HE ARG A 46 15.032 7.984 -7.793 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.531 8.479 -8.027 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.476 8.068 -9.744 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.907 7.467 -9.983 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.359 7.504 -10.834 1.00 0.00 H new ATOM 751 N GLY A 47 9.891 5.422 -3.275 1.00 0.00 N ATOM 752 CA GLY A 47 10.190 4.220 -2.508 1.00 0.00 C ATOM 753 C GLY A 47 9.746 2.964 -3.250 1.00 0.00 C ATOM 754 O GLY A 47 10.317 2.593 -4.276 1.00 0.00 O ATOM 0 H GLY A 47 9.085 5.952 -2.943 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.261 4.169 -2.311 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.690 4.269 -1.541 1.00 0.00 H new ATOM 758 N ARG A 48 8.724 2.309 -2.709 1.00 0.00 N ATOM 759 CA ARG A 48 8.208 1.084 -3.314 1.00 0.00 C ATOM 760 C ARG A 48 6.729 0.899 -2.979 1.00 0.00 C ATOM 761 O ARG A 48 6.097 1.773 -2.386 1.00 0.00 O ATOM 762 CB ARG A 48 9.000 -0.129 -2.805 1.00 0.00 C ATOM 763 CG ARG A 48 10.071 -0.512 -3.830 1.00 0.00 C ATOM 764 CD ARG A 48 10.873 -1.706 -3.309 1.00 0.00 C ATOM 765 NE ARG A 48 12.092 -1.894 -4.099 1.00 0.00 N ATOM 766 CZ ARG A 48 12.072 -2.462 -5.314 1.00 0.00 C ATOM 767 NH1 ARG A 48 10.951 -2.876 -5.854 1.00 0.00 N ATOM 768 NH2 ARG A 48 13.191 -2.605 -5.971 1.00 0.00 N ATOM 0 H ARG A 48 8.240 2.602 -1.860 1.00 0.00 H new ATOM 0 HA ARG A 48 8.319 1.165 -4.395 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.466 0.104 -1.848 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.327 -0.970 -2.636 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.605 -0.762 -4.783 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.734 0.334 -4.012 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.133 -1.547 -2.262 1.00 0.00 H new ATOM 0 HD3 ARG A 48 10.262 -2.608 -3.353 1.00 0.00 H new ATOM 0 HE ARG A 48 12.984 -1.583 -3.713 1.00 0.00 H new ATOM 0 HH11 ARG A 48 10.071 -2.769 -5.349 1.00 0.00 H new ATOM 0 HH12 ARG A 48 10.959 -3.305 -6.779 1.00 0.00 H new ATOM 0 HH21 ARG A 48 14.068 -2.286 -5.560 1.00 0.00 H new ATOM 0 HH22 ARG A 48 13.188 -3.036 -6.896 1.00 0.00 H new ATOM 782 N GLN A 49 6.192 -0.260 -3.356 1.00 0.00 N ATOM 783 CA GLN A 49 4.791 -0.568 -3.084 1.00 0.00 C ATOM 784 C GLN A 49 4.632 -1.072 -1.651 1.00 0.00 C ATOM 785 O GLN A 49 5.587 -1.557 -1.043 1.00 0.00 O ATOM 786 CB GLN A 49 4.283 -1.641 -4.050 1.00 0.00 C ATOM 787 CG GLN A 49 3.691 -0.974 -5.293 1.00 0.00 C ATOM 788 CD GLN A 49 3.316 -2.042 -6.315 1.00 0.00 C ATOM 789 OE1 GLN A 49 3.066 -3.193 -5.957 1.00 0.00 O ATOM 790 NE2 GLN A 49 3.261 -1.725 -7.579 1.00 0.00 N ATOM 0 H GLN A 49 6.701 -0.995 -3.847 1.00 0.00 H new ATOM 0 HA GLN A 49 4.209 0.344 -3.218 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.100 -2.304 -4.335 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.528 -2.257 -3.561 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.811 -0.391 -5.021 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.412 -0.280 -5.725 1.00 0.00 H new ATOM 0 HE21 GLN A 49 3.468 -0.771 -7.875 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.011 -2.431 -8.271 1.00 0.00 H new ATOM 799 N VAL A 50 3.420 -0.950 -1.116 1.00 0.00 N ATOM 800 CA VAL A 50 3.156 -1.398 0.251 1.00 0.00 C ATOM 801 C VAL A 50 1.715 -1.882 0.394 1.00 0.00 C ATOM 802 O VAL A 50 0.769 -1.101 0.297 1.00 0.00 O ATOM 803 CB VAL A 50 3.406 -0.252 1.245 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.073 -0.696 2.676 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.877 0.154 1.190 1.00 0.00 C ATOM 0 H VAL A 50 2.615 -0.551 -1.599 1.00 0.00 H new ATOM 0 HA VAL A 50 3.832 -2.225 0.470 1.00 0.00 H new ATOM 0 HB VAL A 50 2.768 0.588 0.972 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.256 0.129 3.365 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.025 -0.989 2.731 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.701 -1.544 2.949 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.057 0.967 1.894 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.500 -0.700 1.455 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.125 0.486 0.182 1.00 0.00 H new ATOM 815 N CYS A 51 1.566 -3.176 0.660 1.00 0.00 N ATOM 816 CA CYS A 51 0.242 -3.754 0.853 1.00 0.00 C ATOM 817 C CYS A 51 -0.309 -3.288 2.195 1.00 0.00 C ATOM 818 O CYS A 51 0.209 -3.652 3.249 1.00 0.00 O ATOM 819 CB CYS A 51 0.317 -5.282 0.845 1.00 0.00 C ATOM 820 SG CYS A 51 1.119 -5.844 -0.678 1.00 0.00 S ATOM 0 H CYS A 51 2.337 -3.838 0.746 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.409 -3.430 0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.875 -5.633 1.713 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.685 -5.706 0.918 1.00 0.00 H new ATOM 825 N ALA A 52 -1.349 -2.460 2.154 1.00 0.00 N ATOM 826 CA ALA A 52 -1.930 -1.940 3.389 1.00 0.00 C ATOM 827 C ALA A 52 -3.407 -2.302 3.498 1.00 0.00 C ATOM 828 O ALA A 52 -4.144 -2.276 2.513 1.00 0.00 O ATOM 829 CB ALA A 52 -1.794 -0.419 3.436 1.00 0.00 C ATOM 0 H ALA A 52 -1.800 -2.139 1.297 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.390 -2.390 4.222 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.231 -0.043 4.361 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.739 -0.147 3.396 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.315 0.019 2.585 1.00 0.00 H new ATOM 835 N ASP A 53 -3.831 -2.629 4.716 1.00 0.00 N ATOM 836 CA ASP A 53 -5.225 -2.984 4.959 1.00 0.00 C ATOM 837 C ASP A 53 -6.060 -1.719 5.125 1.00 0.00 C ATOM 838 O ASP A 53 -5.565 -0.603 4.963 1.00 0.00 O ATOM 839 CB ASP A 53 -5.350 -3.839 6.228 1.00 0.00 C ATOM 840 CG ASP A 53 -5.481 -5.310 5.848 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.318 -5.615 5.014 1.00 0.00 O ATOM 842 OD2 ASP A 53 -4.744 -6.111 6.400 1.00 0.00 O ATOM 0 H ASP A 53 -3.235 -2.655 5.543 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.587 -3.557 4.105 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.476 -3.694 6.863 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.219 -3.524 6.806 1.00 0.00 H new ATOM 847 N LYS A 54 -7.334 -1.904 5.453 1.00 0.00 N ATOM 848 CA LYS A 54 -8.231 -0.770 5.645 1.00 0.00 C ATOM 849 C LYS A 54 -8.573 -0.608 7.122 1.00 0.00 C ATOM 850 O LYS A 54 -8.777 0.503 7.609 1.00 0.00 O ATOM 851 CB LYS A 54 -9.527 -0.968 4.854 1.00 0.00 C ATOM 852 CG LYS A 54 -9.196 -1.237 3.384 1.00 0.00 C ATOM 853 CD LYS A 54 -8.992 0.092 2.655 1.00 0.00 C ATOM 854 CE LYS A 54 -9.488 -0.034 1.213 1.00 0.00 C ATOM 855 NZ LYS A 54 -10.950 -0.322 1.211 1.00 0.00 N ATOM 0 H LYS A 54 -7.766 -2.818 5.590 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.722 0.125 5.287 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -10.094 -1.802 5.268 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -10.156 -0.082 4.939 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -8.296 -1.847 3.309 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.003 -1.801 2.916 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -9.533 0.887 3.168 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -7.937 0.366 2.665 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -9.288 0.888 0.667 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -8.949 -0.831 0.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -11.398 0.161 0.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.102 -1.347 1.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -11.372 0.019 2.098 1.00 0.00 H new ATOM 869 N SER A 55 -8.630 -1.735 7.831 1.00 0.00 N ATOM 870 CA SER A 55 -8.945 -1.716 9.258 1.00 0.00 C ATOM 871 C SER A 55 -7.943 -0.853 10.026 1.00 0.00 C ATOM 872 O SER A 55 -8.259 -0.303 11.081 1.00 0.00 O ATOM 873 CB SER A 55 -8.925 -3.137 9.824 1.00 0.00 C ATOM 874 OG SER A 55 -10.249 -3.653 9.841 1.00 0.00 O ATOM 0 H SER A 55 -8.464 -2.664 7.445 1.00 0.00 H new ATOM 0 HA SER A 55 -9.942 -1.290 9.375 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.282 -3.774 9.217 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.510 -3.134 10.832 1.00 0.00 H new ATOM 0 HG SER A 55 -10.240 -4.564 10.201 1.00 0.00 H new ATOM 880 N LYS A 56 -6.728 -0.741 9.486 1.00 0.00 N ATOM 881 CA LYS A 56 -5.687 0.060 10.129 1.00 0.00 C ATOM 882 C LYS A 56 -6.147 1.507 10.289 1.00 0.00 C ATOM 883 O LYS A 56 -7.241 1.876 9.862 1.00 0.00 O ATOM 884 CB LYS A 56 -4.403 0.036 9.299 1.00 0.00 C ATOM 885 CG LYS A 56 -3.841 -1.388 9.269 1.00 0.00 C ATOM 886 CD LYS A 56 -3.206 -1.715 10.622 1.00 0.00 C ATOM 887 CE LYS A 56 -2.387 -3.001 10.505 1.00 0.00 C ATOM 888 NZ LYS A 56 -2.229 -3.615 11.853 1.00 0.00 N ATOM 0 H LYS A 56 -6.443 -1.189 8.615 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.493 -0.370 11.112 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.606 0.379 8.285 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.669 0.719 9.726 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.636 -2.100 9.047 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.100 -1.481 8.475 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.567 -0.893 10.944 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.980 -1.832 11.380 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -2.883 -3.700 9.831 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.409 -2.784 10.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.672 -4.490 11.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -1.738 -2.948 12.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.166 -3.836 12.246 1.00 0.00 H new ATOM 902 N ASP A 57 -5.301 2.321 10.913 1.00 0.00 N ATOM 903 CA ASP A 57 -5.635 3.726 11.128 1.00 0.00 C ATOM 904 C ASP A 57 -4.766 4.631 10.259 1.00 0.00 C ATOM 905 O ASP A 57 -5.182 5.722 9.870 1.00 0.00 O ATOM 906 CB ASP A 57 -5.433 4.104 12.596 1.00 0.00 C ATOM 907 CG ASP A 57 -4.017 3.736 13.027 1.00 0.00 C ATOM 908 OD1 ASP A 57 -3.734 2.553 13.112 1.00 0.00 O ATOM 909 OD2 ASP A 57 -3.237 4.643 13.266 1.00 0.00 O ATOM 0 H ASP A 57 -4.390 2.038 11.275 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.681 3.863 10.854 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -5.600 5.172 12.734 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -6.161 3.585 13.220 1.00 0.00 H new ATOM 914 N TRP A 58 -3.553 4.173 9.962 1.00 0.00 N ATOM 915 CA TRP A 58 -2.640 4.965 9.141 1.00 0.00 C ATOM 916 C TRP A 58 -2.991 4.848 7.659 1.00 0.00 C ATOM 917 O TRP A 58 -2.696 5.746 6.869 1.00 0.00 O ATOM 918 CB TRP A 58 -1.183 4.541 9.362 1.00 0.00 C ATOM 919 CG TRP A 58 -0.983 3.091 9.028 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.158 2.062 9.888 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.543 2.500 7.769 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.851 0.878 9.240 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.469 1.095 7.929 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.206 3.042 6.519 1.00 0.00 C ATOM 925 CZ2 TRP A 58 -0.070 0.259 6.880 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.195 2.206 5.465 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.263 0.819 5.645 1.00 0.00 C ATOM 0 H TRP A 58 -3.183 3.274 10.271 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.751 6.005 9.448 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.526 5.153 8.745 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.903 4.720 10.400 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.484 2.150 10.914 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.901 -0.043 9.677 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.256 4.110 6.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 -0.020 -0.810 7.024 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.453 2.636 4.508 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.573 0.183 4.829 1.00 0.00 H new ATOM 938 N VAL A 59 -3.632 3.744 7.287 1.00 0.00 N ATOM 939 CA VAL A 59 -4.023 3.544 5.896 1.00 0.00 C ATOM 940 C VAL A 59 -5.255 4.384 5.572 1.00 0.00 C ATOM 941 O VAL A 59 -5.420 4.862 4.451 1.00 0.00 O ATOM 942 CB VAL A 59 -4.333 2.067 5.635 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.602 1.852 4.143 1.00 0.00 C ATOM 944 CG2 VAL A 59 -3.132 1.221 6.061 1.00 0.00 C ATOM 0 H VAL A 59 -3.888 2.985 7.918 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.195 3.853 5.258 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.214 1.773 6.205 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.822 0.800 3.961 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.453 2.459 3.836 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.722 2.143 3.569 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.346 0.168 5.878 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.255 1.519 5.486 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.938 1.373 7.123 1.00 0.00 H new ATOM 954 N LYS A 60 -6.118 4.557 6.570 1.00 0.00 N ATOM 955 CA LYS A 60 -7.335 5.340 6.385 1.00 0.00 C ATOM 956 C LYS A 60 -6.999 6.810 6.153 1.00 0.00 C ATOM 957 O LYS A 60 -7.561 7.459 5.271 1.00 0.00 O ATOM 958 CB LYS A 60 -8.237 5.223 7.615 1.00 0.00 C ATOM 959 CG LYS A 60 -9.651 5.686 7.258 1.00 0.00 C ATOM 960 CD LYS A 60 -10.596 5.386 8.423 1.00 0.00 C ATOM 961 CE LYS A 60 -12.018 5.196 7.891 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.252 3.752 7.606 1.00 0.00 N ATOM 0 H LYS A 60 -5.999 4.170 7.506 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.856 4.947 5.512 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.259 4.191 7.966 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.839 5.829 8.429 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.651 6.754 7.041 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.995 5.178 6.357 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.270 4.488 8.948 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.572 6.203 9.144 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.742 5.556 8.622 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.161 5.784 6.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.218 3.622 7.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.569 3.423 6.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.133 3.202 8.480 1.00 0.00 H new ATOM 976 N LYS A 61 -6.074 7.330 6.957 1.00 0.00 N ATOM 977 CA LYS A 61 -5.671 8.729 6.831 1.00 0.00 C ATOM 978 C LYS A 61 -5.069 8.989 5.456 1.00 0.00 C ATOM 979 O LYS A 61 -5.381 9.987 4.806 1.00 0.00 O ATOM 980 CB LYS A 61 -4.643 9.091 7.905 1.00 0.00 C ATOM 981 CG LYS A 61 -4.755 10.581 8.237 1.00 0.00 C ATOM 982 CD LYS A 61 -3.697 10.953 9.278 1.00 0.00 C ATOM 983 CE LYS A 61 -4.240 12.060 10.184 1.00 0.00 C ATOM 984 NZ LYS A 61 -3.388 12.166 11.402 1.00 0.00 N ATOM 0 H LYS A 61 -5.595 6.812 7.693 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.560 9.347 6.960 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.812 8.494 8.801 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.637 8.860 7.553 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.618 11.177 7.335 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.751 10.806 8.619 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.433 10.078 9.873 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -2.786 11.288 8.782 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -4.250 13.010 9.650 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.270 11.842 10.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -3.756 12.918 12.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -3.401 11.261 11.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -2.412 12.393 11.124 1.00 0.00 H new ATOM 998 N LEU A 62 -4.208 8.076 5.013 1.00 0.00 N ATOM 999 CA LEU A 62 -3.577 8.218 3.704 1.00 0.00 C ATOM 1000 C LEU A 62 -4.633 8.203 2.610 1.00 0.00 C ATOM 1001 O LEU A 62 -4.597 9.004 1.680 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.603 7.074 3.447 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.444 6.965 4.435 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.937 5.524 4.449 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.315 7.900 3.999 1.00 0.00 C ATOM 0 H LEU A 62 -3.934 7.242 5.532 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.038 9.166 3.695 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.159 6.136 3.460 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.193 7.187 2.443 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.780 7.247 5.433 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.109 5.437 5.152 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.744 4.857 4.754 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.596 5.248 3.451 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.513 7.823 4.703 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.028 7.617 3.004 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.680 8.927 3.979 1.00 0.00 H new ATOM 1017 N MET A 63 -5.576 7.275 2.739 1.00 0.00 N ATOM 1018 CA MET A 63 -6.659 7.144 1.760 1.00 0.00 C ATOM 1019 C MET A 63 -7.359 8.485 1.539 1.00 0.00 C ATOM 1020 O MET A 63 -7.799 8.798 0.434 1.00 0.00 O ATOM 1021 CB MET A 63 -7.690 6.120 2.238 1.00 0.00 C ATOM 1022 CG MET A 63 -7.216 4.710 1.873 1.00 0.00 C ATOM 1023 SD MET A 63 -8.639 3.676 1.438 1.00 0.00 S ATOM 1024 CE MET A 63 -7.877 2.833 0.030 1.00 0.00 C ATOM 0 H MET A 63 -5.616 6.604 3.506 1.00 0.00 H new ATOM 0 HA MET A 63 -6.217 6.810 0.821 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.827 6.202 3.316 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.658 6.320 1.778 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.519 4.756 1.036 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.678 4.269 2.712 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.655 2.462 -0.637 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.239 3.532 -0.511 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.277 1.996 0.388 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.444 9.272 2.607 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.081 10.583 2.522 1.00 0.00 C ATOM 1036 C GLN A 64 -7.069 11.641 2.084 1.00 0.00 C ATOM 1037 O GLN A 64 -7.423 12.630 1.442 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.664 10.984 3.879 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.597 12.183 3.700 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.271 12.506 5.029 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -9.630 13.008 5.952 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.540 12.246 5.183 1.00 0.00 N ATOM 0 H GLN A 64 -7.085 9.030 3.531 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.883 10.520 1.786 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.210 10.147 4.314 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -7.861 11.235 4.572 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.033 13.046 3.347 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.349 11.962 2.943 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -12.072 11.830 4.418 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -12.000 12.459 6.068 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.805 11.422 2.443 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.745 12.361 2.090 1.00 0.00 C ATOM 1053 C GLN A 65 -4.379 12.243 0.611 1.00 0.00 C ATOM 1054 O GLN A 65 -4.047 13.233 -0.040 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.498 12.091 2.934 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.589 12.866 4.255 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.696 14.101 4.192 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -3.156 15.191 3.852 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -1.433 13.994 4.501 1.00 0.00 N ATOM 0 H GLN A 65 -5.493 10.609 2.974 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.114 13.368 2.286 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.406 11.023 3.133 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.605 12.391 2.386 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.621 13.161 4.444 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.284 12.227 5.084 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.052 13.091 4.783 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.827 14.813 4.461 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.443 11.022 0.091 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.114 10.784 -1.310 1.00 0.00 C ATOM 1070 C LEU A 66 -5.382 10.447 -2.098 1.00 0.00 C ATOM 1071 O LEU A 66 -6.317 9.865 -1.548 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.124 9.625 -1.437 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.972 9.646 -0.429 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.154 8.359 -0.557 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.072 10.851 -0.711 1.00 0.00 C ATOM 0 H LEU A 66 -4.717 10.189 0.612 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.662 11.690 -1.713 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.669 8.688 -1.324 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.706 9.632 -2.444 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.376 9.719 0.581 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.334 8.376 0.161 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.794 7.500 -0.357 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.750 8.284 -1.567 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.251 10.868 0.006 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.670 10.776 -1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.653 11.769 -0.619 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.440 10.803 -3.391 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.625 10.513 -4.216 1.00 0.00 C ATOM 1089 C PRO A 67 -6.656 9.060 -4.694 1.00 0.00 C ATOM 1090 O PRO A 67 -7.364 8.231 -4.126 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.465 11.493 -5.374 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.984 11.843 -5.465 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.349 11.501 -4.112 1.00 0.00 C ATOM 0 HA PRO A 67 -7.564 10.630 -3.676 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.813 11.048 -6.306 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.063 12.389 -5.206 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.505 11.281 -6.267 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.853 12.900 -5.694 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.472 10.864 -4.229 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.025 12.396 -3.582 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.874 8.755 -5.738 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.805 7.395 -6.289 1.00 0.00 C ATOM 1103 C VAL A 68 -5.033 7.435 -7.617 1.00 0.00 C ATOM 1104 O VAL A 68 -4.989 8.459 -8.296 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.244 6.792 -6.460 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.440 6.061 -7.799 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.509 5.797 -5.321 1.00 0.00 C ATOM 0 H VAL A 68 -5.280 9.432 -6.218 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.273 6.740 -5.599 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.942 7.629 -6.438 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.455 5.668 -7.854 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.276 6.757 -8.621 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.728 5.239 -7.872 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.507 5.374 -5.433 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.769 4.997 -5.357 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.439 6.313 -4.363 1.00 0.00 H new ATOM 1117 N THR A 69 -4.429 6.303 -7.969 1.00 0.00 N ATOM 1118 CA THR A 69 -3.665 6.209 -9.206 1.00 0.00 C ATOM 1119 C THR A 69 -4.564 6.465 -10.412 1.00 0.00 C ATOM 1120 O THR A 69 -5.143 5.540 -10.980 1.00 0.00 O ATOM 1121 CB THR A 69 -3.040 4.820 -9.335 1.00 0.00 C ATOM 1122 OG1 THR A 69 -4.069 3.853 -9.488 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.224 4.506 -8.080 1.00 0.00 C ATOM 0 H THR A 69 -4.454 5.445 -7.419 1.00 0.00 H new ATOM 0 HA THR A 69 -2.879 6.964 -9.177 1.00 0.00 H new ATOM 0 HB THR A 69 -2.385 4.795 -10.206 1.00 0.00 H new ATOM 0 HG1 THR A 69 -4.532 4.000 -10.339 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.779 3.515 -8.174 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.435 5.249 -7.964 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.876 4.530 -7.207 1.00 0.00 H new