USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 497 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 GLN : amide:sc= -2.74! C(o=-1.9!,f=-5.3!) USER MOD Set 1.2: A 65 GLN : amide:sc= 0.873 K(o=-1.9,f=-5.6) USER MOD Single : A 15 TYR OH : rot -21:sc= 0.454 USER MOD Single : A 16 GLN : amide:sc= -10.6! C(o=-11!,f=-15!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.206 USER MOD Single : A 29 TYR OH : rot 180:sc= -0.0824 USER MOD Single : A 31 THR OG1 : rot 160:sc= -0.465 USER MOD Single : A 32 SER OG : rot 180:sc= 0.0705 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -160:sc= -1.48 (180deg=-2.18) USER MOD Single : A 44 THR OG1 : rot 1:sc= -3.3 USER MOD Single : A 45 LYS NZ :NH3+ -144:sc= 0.0225 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.54) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -158:sc= -0.0615 (180deg=-0.49) USER MOD Single : A 63 MET CE :methyl -159:sc= -6.05! (180deg=-7.2!) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 149:sc= -1.06 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.629 -10.301 -5.860 1.00 0.00 N ATOM 164 CA CYS A 11 -2.961 -9.959 -4.479 1.00 0.00 C ATOM 165 C CYS A 11 -1.781 -10.252 -3.559 1.00 0.00 C ATOM 166 O CYS A 11 -0.695 -10.614 -4.013 1.00 0.00 O ATOM 167 CB CYS A 11 -4.175 -10.759 -4.003 1.00 0.00 C ATOM 168 SG CYS A 11 -5.558 -10.503 -5.144 1.00 0.00 S ATOM 0 HA CYS A 11 -3.194 -8.895 -4.445 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.926 -11.819 -3.949 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.457 -10.447 -2.998 1.00 0.00 H new ATOM 173 N CYS A 12 -2.008 -10.091 -2.259 1.00 0.00 N ATOM 174 CA CYS A 12 -0.958 -10.341 -1.275 1.00 0.00 C ATOM 175 C CYS A 12 -1.566 -10.795 0.048 1.00 0.00 C ATOM 176 O CYS A 12 -2.666 -10.384 0.416 1.00 0.00 O ATOM 177 CB CYS A 12 -0.130 -9.074 -1.037 1.00 0.00 C ATOM 178 SG CYS A 12 -1.225 -7.701 -0.596 1.00 0.00 S ATOM 0 H CYS A 12 -2.900 -9.792 -1.864 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.311 -11.126 -1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.593 -9.245 -0.240 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.437 -8.825 -1.934 1.00 0.00 H new ATOM 183 N LEU A 13 -0.836 -11.652 0.757 1.00 0.00 N ATOM 184 CA LEU A 13 -1.311 -12.164 2.039 1.00 0.00 C ATOM 185 C LEU A 13 -0.776 -11.311 3.186 1.00 0.00 C ATOM 186 O LEU A 13 -1.431 -11.143 4.214 1.00 0.00 O ATOM 187 CB LEU A 13 -0.855 -13.611 2.243 1.00 0.00 C ATOM 188 CG LEU A 13 -1.444 -14.631 1.262 1.00 0.00 C ATOM 189 CD1 LEU A 13 -2.971 -14.530 1.266 1.00 0.00 C ATOM 190 CD2 LEU A 13 -0.920 -14.344 -0.148 1.00 0.00 C ATOM 0 H LEU A 13 0.077 -12.004 0.469 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.400 -12.124 2.032 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.232 -13.646 2.168 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.114 -13.916 3.257 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.147 -15.635 1.566 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.386 -15.257 0.567 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.347 -14.735 2.268 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.270 -13.526 0.965 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.338 -15.069 -0.846 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.215 -13.339 -0.448 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.167 -14.420 -0.154 1.00 0.00 H new ATOM 202 N GLY A 14 0.428 -10.775 2.998 1.00 0.00 N ATOM 203 CA GLY A 14 1.049 -9.940 4.024 1.00 0.00 C ATOM 204 C GLY A 14 0.705 -8.471 3.813 1.00 0.00 C ATOM 205 O GLY A 14 0.025 -8.107 2.852 1.00 0.00 O ATOM 0 H GLY A 14 0.988 -10.902 2.155 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.712 -10.258 5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.131 -10.071 3.999 1.00 0.00 H new ATOM 209 N TYR A 15 1.184 -7.628 4.725 1.00 0.00 N ATOM 210 CA TYR A 15 0.924 -6.194 4.637 1.00 0.00 C ATOM 211 C TYR A 15 2.099 -5.407 5.215 1.00 0.00 C ATOM 212 O TYR A 15 3.112 -5.982 5.611 1.00 0.00 O ATOM 213 CB TYR A 15 -0.350 -5.833 5.404 1.00 0.00 C ATOM 214 CG TYR A 15 -1.548 -6.395 4.676 1.00 0.00 C ATOM 215 CD1 TYR A 15 -1.972 -7.705 4.930 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.235 -5.604 3.747 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.082 -8.225 4.253 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.345 -6.123 3.071 1.00 0.00 C ATOM 219 CZ TYR A 15 -3.768 -7.434 3.324 1.00 0.00 C ATOM 220 OH TYR A 15 -4.863 -7.946 2.657 1.00 0.00 O ATOM 0 H TYR A 15 1.749 -7.910 5.526 1.00 0.00 H new ATOM 0 HA TYR A 15 0.796 -5.936 3.586 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.304 -6.234 6.417 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.440 -4.750 5.494 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.443 -8.314 5.648 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -1.908 -4.593 3.552 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.409 -9.236 4.448 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.875 -5.513 2.355 1.00 0.00 H new ATOM 0 HH TYR A 15 -4.833 -8.925 2.682 1.00 0.00 H new ATOM 230 N GLN A 16 1.955 -4.083 5.253 1.00 0.00 N ATOM 231 CA GLN A 16 3.014 -3.222 5.782 1.00 0.00 C ATOM 232 C GLN A 16 3.341 -3.594 7.228 1.00 0.00 C ATOM 233 O GLN A 16 4.505 -3.627 7.627 1.00 0.00 O ATOM 234 CB GLN A 16 2.586 -1.746 5.722 1.00 0.00 C ATOM 235 CG GLN A 16 3.732 -0.838 6.190 1.00 0.00 C ATOM 236 CD GLN A 16 4.965 -1.047 5.311 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.190 -0.305 4.356 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.787 -2.022 5.586 1.00 0.00 N ATOM 0 H GLN A 16 1.125 -3.587 4.928 1.00 0.00 H new ATOM 0 HA GLN A 16 3.902 -3.366 5.167 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.299 -1.485 4.703 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.709 -1.589 6.350 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.419 0.205 6.148 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.977 -1.056 7.230 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.601 -2.638 6.378 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.615 -2.169 5.009 1.00 0.00 H new ATOM 247 N LYS A 17 2.299 -3.871 8.002 1.00 0.00 N ATOM 248 CA LYS A 17 2.473 -4.239 9.408 1.00 0.00 C ATOM 249 C LYS A 17 3.102 -3.094 10.209 1.00 0.00 C ATOM 250 O LYS A 17 3.633 -3.307 11.299 1.00 0.00 O ATOM 251 CB LYS A 17 3.361 -5.480 9.537 1.00 0.00 C ATOM 252 CG LYS A 17 2.933 -6.291 10.761 1.00 0.00 C ATOM 253 CD LYS A 17 4.088 -7.189 11.208 1.00 0.00 C ATOM 254 CE LYS A 17 3.529 -8.495 11.777 1.00 0.00 C ATOM 255 NZ LYS A 17 3.469 -9.521 10.697 1.00 0.00 N ATOM 0 H LYS A 17 1.329 -3.849 7.686 1.00 0.00 H new ATOM 0 HA LYS A 17 1.483 -4.453 9.810 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.283 -6.091 8.638 1.00 0.00 H new ATOM 0 HB3 LYS A 17 4.406 -5.184 9.631 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.644 -5.621 11.571 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.059 -6.897 10.522 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.746 -7.400 10.365 1.00 0.00 H new ATOM 0 HD3 LYS A 17 4.688 -6.679 11.962 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.159 -8.847 12.594 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.534 -8.328 12.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.089 -10.409 11.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.851 -9.184 9.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 4.425 -9.687 10.322 1.00 0.00 H new ATOM 269 N ARG A 18 3.026 -1.877 9.670 1.00 0.00 N ATOM 270 CA ARG A 18 3.580 -0.713 10.358 1.00 0.00 C ATOM 271 C ARG A 18 3.153 0.574 9.640 1.00 0.00 C ATOM 272 O ARG A 18 2.983 0.575 8.421 1.00 0.00 O ATOM 273 CB ARG A 18 5.112 -0.784 10.415 1.00 0.00 C ATOM 274 CG ARG A 18 5.686 -0.871 9.000 1.00 0.00 C ATOM 275 CD ARG A 18 7.205 -0.697 9.053 1.00 0.00 C ATOM 276 NE ARG A 18 7.835 -1.290 7.872 1.00 0.00 N ATOM 277 CZ ARG A 18 7.831 -2.613 7.652 1.00 0.00 C ATOM 278 NH1 ARG A 18 7.258 -3.442 8.493 1.00 0.00 N ATOM 279 NH2 ARG A 18 8.410 -3.086 6.582 1.00 0.00 N ATOM 0 H ARG A 18 2.592 -1.673 8.770 1.00 0.00 H new ATOM 0 HA ARG A 18 3.195 -0.708 11.378 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.506 0.096 10.922 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.422 -1.652 10.996 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.435 -1.833 8.553 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.243 -0.101 8.369 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.453 0.363 9.110 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.598 -1.165 9.955 1.00 0.00 H new ATOM 0 HE ARG A 18 8.291 -0.678 7.195 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.804 -3.083 9.333 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.267 -4.445 8.306 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.860 -2.451 5.923 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.413 -4.091 6.405 1.00 0.00 H new ATOM 293 N PRO A 19 2.960 1.682 10.377 1.00 0.00 N ATOM 294 CA PRO A 19 2.537 2.956 9.770 1.00 0.00 C ATOM 295 C PRO A 19 3.693 3.769 9.190 1.00 0.00 C ATOM 296 O PRO A 19 4.700 4.011 9.856 1.00 0.00 O ATOM 297 CB PRO A 19 1.903 3.680 10.949 1.00 0.00 C ATOM 298 CG PRO A 19 2.504 3.087 12.220 1.00 0.00 C ATOM 299 CD PRO A 19 3.142 1.745 11.846 1.00 0.00 C ATOM 0 HA PRO A 19 1.875 2.805 8.918 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.100 4.751 10.894 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.820 3.554 10.941 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.249 3.761 12.642 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.734 2.947 12.979 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.196 1.709 12.123 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.651 0.912 12.349 1.00 0.00 H new ATOM 307 N LEU A 20 3.524 4.192 7.939 1.00 0.00 N ATOM 308 CA LEU A 20 4.549 4.989 7.263 1.00 0.00 C ATOM 309 C LEU A 20 4.061 6.433 7.091 1.00 0.00 C ATOM 310 O LEU A 20 2.859 6.692 7.137 1.00 0.00 O ATOM 311 CB LEU A 20 4.884 4.409 5.875 1.00 0.00 C ATOM 312 CG LEU A 20 4.560 2.925 5.672 1.00 0.00 C ATOM 313 CD1 LEU A 20 5.115 2.459 4.323 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.196 2.106 6.797 1.00 0.00 C ATOM 0 H LEU A 20 2.696 3.999 7.376 1.00 0.00 H new ATOM 0 HA LEU A 20 5.447 4.966 7.881 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.345 4.985 5.123 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.948 4.557 5.688 1.00 0.00 H new ATOM 0 HG LEU A 20 3.479 2.784 5.686 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.884 1.403 4.180 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.661 3.042 3.522 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.196 2.599 4.306 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.966 1.050 6.653 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.277 2.247 6.783 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.799 2.436 7.757 1.00 0.00 H new ATOM 326 N PRO A 21 4.979 7.392 6.881 1.00 0.00 N ATOM 327 CA PRO A 21 4.598 8.803 6.697 1.00 0.00 C ATOM 328 C PRO A 21 4.179 9.107 5.261 1.00 0.00 C ATOM 329 O PRO A 21 4.793 8.632 4.308 1.00 0.00 O ATOM 330 CB PRO A 21 5.888 9.538 7.048 1.00 0.00 C ATOM 331 CG PRO A 21 7.035 8.557 6.824 1.00 0.00 C ATOM 332 CD PRO A 21 6.439 7.144 6.817 1.00 0.00 C ATOM 0 HA PRO A 21 3.739 9.090 7.304 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.010 10.423 6.423 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.868 9.879 8.083 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.539 8.765 5.880 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.782 8.654 7.612 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.715 6.595 5.917 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.785 6.557 7.667 1.00 0.00 H new ATOM 340 N GLN A 22 3.133 9.914 5.120 1.00 0.00 N ATOM 341 CA GLN A 22 2.648 10.287 3.792 1.00 0.00 C ATOM 342 C GLN A 22 3.595 11.288 3.115 1.00 0.00 C ATOM 343 O GLN A 22 3.421 11.623 1.943 1.00 0.00 O ATOM 344 CB GLN A 22 1.255 10.913 3.895 1.00 0.00 C ATOM 345 CG GLN A 22 0.583 10.909 2.517 1.00 0.00 C ATOM 346 CD GLN A 22 0.758 12.272 1.857 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.349 12.378 0.782 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.273 13.334 2.442 1.00 0.00 N ATOM 0 H GLN A 22 2.609 10.319 5.896 1.00 0.00 H new ATOM 0 HA GLN A 22 2.605 9.379 3.190 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.647 10.356 4.608 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.331 11.934 4.270 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.021 10.132 1.890 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.477 10.677 2.619 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.217 13.247 3.333 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.384 14.251 2.008 1.00 0.00 H new ATOM 357 N VAL A 23 4.595 11.772 3.863 1.00 0.00 N ATOM 358 CA VAL A 23 5.549 12.738 3.326 1.00 0.00 C ATOM 359 C VAL A 23 6.227 12.207 2.060 1.00 0.00 C ATOM 360 O VAL A 23 6.468 12.951 1.109 1.00 0.00 O ATOM 361 CB VAL A 23 6.605 13.067 4.394 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.401 11.810 4.756 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.565 14.137 3.872 1.00 0.00 C ATOM 0 H VAL A 23 4.760 11.510 4.835 1.00 0.00 H new ATOM 0 HA VAL A 23 5.006 13.644 3.057 1.00 0.00 H new ATOM 0 HB VAL A 23 6.093 13.439 5.282 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.145 12.056 5.513 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.724 11.050 5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.901 11.427 3.866 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.309 14.363 4.636 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.065 13.771 2.976 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.006 15.041 3.632 1.00 0.00 H new ATOM 373 N LEU A 24 6.523 10.916 2.059 1.00 0.00 N ATOM 374 CA LEU A 24 7.166 10.293 0.907 1.00 0.00 C ATOM 375 C LEU A 24 6.119 9.622 0.020 1.00 0.00 C ATOM 376 O LEU A 24 6.284 9.510 -1.194 1.00 0.00 O ATOM 377 CB LEU A 24 8.214 9.256 1.371 1.00 0.00 C ATOM 378 CG LEU A 24 7.754 7.784 1.452 1.00 0.00 C ATOM 379 CD1 LEU A 24 8.960 6.888 1.723 1.00 0.00 C ATOM 380 CD2 LEU A 24 6.720 7.617 2.575 1.00 0.00 C ATOM 0 H LEU A 24 6.331 10.282 2.835 1.00 0.00 H new ATOM 0 HA LEU A 24 7.673 11.067 0.331 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.066 9.308 0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.572 9.554 2.356 1.00 0.00 H new ATOM 0 HG LEU A 24 7.296 7.499 0.505 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.636 5.849 1.780 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.684 6.998 0.916 1.00 0.00 H new ATOM 0 HD13 LEU A 24 9.423 7.176 2.667 1.00 0.00 H new ATOM 0 HD21 LEU A 24 6.402 6.576 2.624 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.167 7.905 3.527 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.857 8.251 2.372 1.00 0.00 H new ATOM 392 N LEU A 25 5.054 9.147 0.657 1.00 0.00 N ATOM 393 CA LEU A 25 3.993 8.452 -0.064 1.00 0.00 C ATOM 394 C LEU A 25 3.406 9.322 -1.168 1.00 0.00 C ATOM 395 O LEU A 25 3.287 10.540 -1.031 1.00 0.00 O ATOM 396 CB LEU A 25 2.876 8.026 0.889 1.00 0.00 C ATOM 397 CG LEU A 25 2.183 6.702 0.540 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.231 5.601 0.358 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.232 6.315 1.673 1.00 0.00 C ATOM 0 H LEU A 25 4.903 9.229 1.662 1.00 0.00 H new ATOM 0 HA LEU A 25 4.441 7.567 -0.516 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.290 7.946 1.894 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.124 8.814 0.916 1.00 0.00 H new ATOM 0 HG LEU A 25 1.622 6.822 -0.387 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.734 4.663 0.110 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.911 5.875 -0.449 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.795 5.479 1.283 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.738 5.375 1.428 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.797 6.198 2.598 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.482 7.096 1.802 1.00 0.00 H new ATOM 411 N SER A 26 3.049 8.669 -2.267 1.00 0.00 N ATOM 412 CA SER A 26 2.476 9.373 -3.412 1.00 0.00 C ATOM 413 C SER A 26 0.977 9.098 -3.530 1.00 0.00 C ATOM 414 O SER A 26 0.155 9.998 -3.365 1.00 0.00 O ATOM 415 CB SER A 26 3.165 8.934 -4.705 1.00 0.00 C ATOM 416 OG SER A 26 3.228 10.037 -5.600 1.00 0.00 O ATOM 0 H SER A 26 3.144 7.661 -2.392 1.00 0.00 H new ATOM 0 HA SER A 26 2.631 10.440 -3.256 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.169 8.567 -4.490 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.616 8.111 -5.162 1.00 0.00 H new ATOM 0 HG SER A 26 3.671 9.760 -6.429 1.00 0.00 H new ATOM 422 N SER A 27 0.632 7.846 -3.826 1.00 0.00 N ATOM 423 CA SER A 27 -0.773 7.469 -3.974 1.00 0.00 C ATOM 424 C SER A 27 -0.977 5.999 -3.599 1.00 0.00 C ATOM 425 O SER A 27 -0.106 5.372 -2.995 1.00 0.00 O ATOM 426 CB SER A 27 -1.233 7.692 -5.418 1.00 0.00 C ATOM 427 OG SER A 27 -0.415 8.681 -6.030 1.00 0.00 O ATOM 0 H SER A 27 1.296 7.084 -3.967 1.00 0.00 H new ATOM 0 HA SER A 27 -1.365 8.094 -3.305 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.174 6.759 -5.978 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.276 8.007 -5.434 1.00 0.00 H new ATOM 0 HG SER A 27 -0.709 8.822 -6.954 1.00 0.00 H new ATOM 433 N TRP A 28 -2.141 5.459 -3.960 1.00 0.00 N ATOM 434 CA TRP A 28 -2.460 4.064 -3.656 1.00 0.00 C ATOM 435 C TRP A 28 -3.439 3.512 -4.687 1.00 0.00 C ATOM 436 O TRP A 28 -4.357 4.207 -5.123 1.00 0.00 O ATOM 437 CB TRP A 28 -3.094 3.945 -2.267 1.00 0.00 C ATOM 438 CG TRP A 28 -4.241 4.904 -2.155 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.130 6.203 -1.793 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.658 4.668 -2.404 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.386 6.780 -1.803 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.362 5.875 -2.174 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.398 3.537 -2.802 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.746 5.956 -2.335 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.790 3.618 -2.965 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.462 4.825 -2.732 1.00 0.00 C ATOM 0 H TRP A 28 -2.874 5.962 -4.460 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.531 3.494 -3.682 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.442 2.925 -2.101 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.352 4.158 -1.498 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.210 6.707 -1.538 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.570 7.755 -1.566 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.891 2.601 -2.983 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.260 6.888 -2.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.346 2.745 -3.272 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.533 4.881 -2.859 1.00 0.00 H new ATOM 457 N TYR A 29 -3.245 2.250 -5.068 1.00 0.00 N ATOM 458 CA TYR A 29 -4.136 1.623 -6.044 1.00 0.00 C ATOM 459 C TYR A 29 -4.734 0.324 -5.472 1.00 0.00 C ATOM 460 O TYR A 29 -4.040 -0.426 -4.786 1.00 0.00 O ATOM 461 CB TYR A 29 -3.395 1.342 -7.367 1.00 0.00 C ATOM 462 CG TYR A 29 -2.402 0.203 -7.222 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.150 0.424 -6.633 1.00 0.00 C ATOM 464 CD2 TYR A 29 -2.738 -1.073 -7.694 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.237 -0.631 -6.516 1.00 0.00 C ATOM 466 CE2 TYR A 29 -1.822 -2.125 -7.578 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.573 -1.905 -6.990 1.00 0.00 C ATOM 468 OH TYR A 29 0.329 -2.943 -6.875 1.00 0.00 O ATOM 0 H TYR A 29 -2.494 1.651 -4.724 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.951 2.316 -6.254 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.118 1.098 -8.145 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.872 2.242 -7.690 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.890 1.407 -6.270 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.703 -1.245 -8.147 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.727 -0.462 -6.060 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.081 -3.108 -7.943 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.061 -3.759 -7.252 1.00 0.00 H new ATOM 478 N PRO A 30 -6.024 0.039 -5.738 1.00 0.00 N ATOM 479 CA PRO A 30 -6.671 -1.181 -5.221 1.00 0.00 C ATOM 480 C PRO A 30 -6.384 -2.411 -6.078 1.00 0.00 C ATOM 481 O PRO A 30 -6.240 -2.319 -7.297 1.00 0.00 O ATOM 482 CB PRO A 30 -8.148 -0.816 -5.283 1.00 0.00 C ATOM 483 CG PRO A 30 -8.298 0.273 -6.340 1.00 0.00 C ATOM 484 CD PRO A 30 -6.915 0.894 -6.558 1.00 0.00 C ATOM 0 HA PRO A 30 -6.313 -1.453 -4.228 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.750 -1.688 -5.540 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.498 -0.462 -4.313 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.682 -0.146 -7.270 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.011 1.030 -6.013 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.629 0.880 -7.610 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.885 1.934 -6.233 1.00 0.00 H new ATOM 492 N THR A 31 -6.307 -3.565 -5.421 1.00 0.00 N ATOM 493 CA THR A 31 -6.042 -4.816 -6.125 1.00 0.00 C ATOM 494 C THR A 31 -7.335 -5.605 -6.308 1.00 0.00 C ATOM 495 O THR A 31 -8.396 -5.210 -5.822 1.00 0.00 O ATOM 496 CB THR A 31 -5.035 -5.667 -5.345 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.878 -6.937 -5.979 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.529 -5.849 -3.905 1.00 0.00 C ATOM 0 H THR A 31 -6.423 -3.660 -4.412 1.00 0.00 H new ATOM 0 HA THR A 31 -5.625 -4.574 -7.103 1.00 0.00 H new ATOM 0 HB THR A 31 -4.068 -5.164 -5.330 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.034 -7.344 -5.692 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.813 -6.454 -3.349 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.627 -4.874 -3.428 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.498 -6.348 -3.913 1.00 0.00 H new ATOM 506 N SER A 32 -7.233 -6.722 -7.016 1.00 0.00 N ATOM 507 CA SER A 32 -8.398 -7.568 -7.265 1.00 0.00 C ATOM 508 C SER A 32 -8.940 -8.126 -5.953 1.00 0.00 C ATOM 509 O SER A 32 -8.185 -8.600 -5.104 1.00 0.00 O ATOM 510 CB SER A 32 -8.027 -8.731 -8.186 1.00 0.00 C ATOM 511 OG SER A 32 -6.925 -8.355 -9.002 1.00 0.00 O ATOM 0 H SER A 32 -6.364 -7.064 -7.426 1.00 0.00 H new ATOM 0 HA SER A 32 -9.163 -6.956 -7.744 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.772 -9.610 -7.595 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.879 -9.002 -8.809 1.00 0.00 H new ATOM 0 HG SER A 32 -6.685 -9.100 -9.592 1.00 0.00 H new ATOM 517 N GLN A 33 -10.261 -8.061 -5.797 1.00 0.00 N ATOM 518 CA GLN A 33 -10.900 -8.559 -4.586 1.00 0.00 C ATOM 519 C GLN A 33 -11.451 -9.969 -4.801 1.00 0.00 C ATOM 520 O GLN A 33 -12.421 -10.373 -4.160 1.00 0.00 O ATOM 521 CB GLN A 33 -12.046 -7.635 -4.176 1.00 0.00 C ATOM 522 CG GLN A 33 -12.998 -7.428 -5.358 1.00 0.00 C ATOM 523 CD GLN A 33 -14.433 -7.334 -4.850 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.165 -8.324 -4.854 1.00 0.00 O ATOM 525 NE2 GLN A 33 -14.883 -6.191 -4.409 1.00 0.00 N ATOM 0 H GLN A 33 -10.902 -7.672 -6.488 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.147 -8.586 -3.798 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.587 -8.065 -3.333 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -11.650 -6.675 -3.845 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.732 -6.519 -5.897 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.904 -8.255 -6.062 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -14.276 -5.371 -4.406 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -15.841 -6.118 -4.068 1.00 0.00 H new ATOM 534 N LEU A 34 -10.821 -10.715 -5.706 1.00 0.00 N ATOM 535 CA LEU A 34 -11.257 -12.079 -5.993 1.00 0.00 C ATOM 536 C LEU A 34 -10.142 -13.069 -5.664 1.00 0.00 C ATOM 537 O LEU A 34 -9.948 -14.066 -6.361 1.00 0.00 O ATOM 538 CB LEU A 34 -11.638 -12.228 -7.472 1.00 0.00 C ATOM 539 CG LEU A 34 -12.548 -11.131 -8.048 1.00 0.00 C ATOM 540 CD1 LEU A 34 -13.719 -10.865 -7.098 1.00 0.00 C ATOM 541 CD2 LEU A 34 -11.743 -9.843 -8.237 1.00 0.00 C ATOM 0 H LEU A 34 -10.015 -10.402 -6.248 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.130 -12.290 -5.376 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -10.722 -12.258 -8.061 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.134 -13.190 -7.604 1.00 0.00 H new ATOM 0 HG LEU A 34 -12.938 -11.464 -9.010 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -14.357 -10.086 -7.516 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -14.299 -11.779 -6.970 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -13.336 -10.540 -6.131 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -12.390 -9.066 -8.645 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -11.347 -9.517 -7.275 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -10.918 -10.027 -8.925 1.00 0.00 H new ATOM 553 N CYS A 35 -9.409 -12.779 -4.594 1.00 0.00 N ATOM 554 CA CYS A 35 -8.309 -13.645 -4.177 1.00 0.00 C ATOM 555 C CYS A 35 -8.684 -14.425 -2.921 1.00 0.00 C ATOM 556 O CYS A 35 -8.933 -15.630 -2.971 1.00 0.00 O ATOM 557 CB CYS A 35 -7.055 -12.813 -3.899 1.00 0.00 C ATOM 558 SG CYS A 35 -6.275 -12.362 -5.468 1.00 0.00 S ATOM 0 H CYS A 35 -9.553 -11.960 -4.004 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.107 -14.347 -4.986 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.317 -11.915 -3.339 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.357 -13.381 -3.283 1.00 0.00 H new ATOM 563 N SER A 36 -8.721 -13.722 -1.795 1.00 0.00 N ATOM 564 CA SER A 36 -9.066 -14.353 -0.523 1.00 0.00 C ATOM 565 C SER A 36 -9.159 -13.306 0.580 1.00 0.00 C ATOM 566 O SER A 36 -10.062 -13.341 1.415 1.00 0.00 O ATOM 567 CB SER A 36 -8.013 -15.392 -0.137 1.00 0.00 C ATOM 568 OG SER A 36 -8.627 -16.421 0.626 1.00 0.00 O ATOM 0 H SER A 36 -8.519 -12.724 -1.734 1.00 0.00 H new ATOM 0 HA SER A 36 -10.032 -14.844 -0.641 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.554 -15.812 -1.032 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.216 -14.922 0.439 1.00 0.00 H new ATOM 0 HG SER A 36 -7.955 -17.090 0.874 1.00 0.00 H new ATOM 574 N LYS A 37 -8.215 -12.371 0.570 1.00 0.00 N ATOM 575 CA LYS A 37 -8.196 -11.310 1.572 1.00 0.00 C ATOM 576 C LYS A 37 -7.225 -10.194 1.157 1.00 0.00 C ATOM 577 O LYS A 37 -6.227 -9.942 1.836 1.00 0.00 O ATOM 578 CB LYS A 37 -7.780 -11.871 2.937 1.00 0.00 C ATOM 579 CG LYS A 37 -6.414 -12.554 2.819 1.00 0.00 C ATOM 580 CD LYS A 37 -5.606 -12.307 4.094 1.00 0.00 C ATOM 581 CE LYS A 37 -4.363 -13.199 4.095 1.00 0.00 C ATOM 582 NZ LYS A 37 -4.778 -14.629 4.120 1.00 0.00 N ATOM 0 H LYS A 37 -7.459 -12.325 -0.114 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.202 -10.896 1.647 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.734 -11.068 3.672 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.525 -12.584 3.290 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.544 -13.625 2.660 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.876 -12.166 1.954 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.314 -11.259 4.154 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.218 -12.518 4.971 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.759 -13.000 3.210 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.742 -12.974 4.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.987 -15.214 4.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.590 -14.744 4.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.047 -14.929 3.161 1.00 0.00 H new ATOM 596 N PRO A 38 -7.501 -9.505 0.036 1.00 0.00 N ATOM 597 CA PRO A 38 -6.629 -8.417 -0.442 1.00 0.00 C ATOM 598 C PRO A 38 -6.916 -7.087 0.252 1.00 0.00 C ATOM 599 O PRO A 38 -7.612 -7.033 1.265 1.00 0.00 O ATOM 600 CB PRO A 38 -6.987 -8.340 -1.920 1.00 0.00 C ATOM 601 CG PRO A 38 -8.391 -8.916 -2.071 1.00 0.00 C ATOM 602 CD PRO A 38 -8.681 -9.757 -0.824 1.00 0.00 C ATOM 0 HA PRO A 38 -5.574 -8.607 -0.242 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -6.954 -7.309 -2.271 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -6.273 -8.904 -2.519 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.124 -8.116 -2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -8.460 -9.528 -2.970 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.607 -9.450 -0.338 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.784 -10.815 -1.067 1.00 0.00 H new ATOM 610 N GLY A 39 -6.370 -6.014 -0.313 1.00 0.00 N ATOM 611 CA GLY A 39 -6.568 -4.680 0.247 1.00 0.00 C ATOM 612 C GLY A 39 -6.185 -3.614 -0.773 1.00 0.00 C ATOM 613 O GLY A 39 -6.848 -3.448 -1.797 1.00 0.00 O ATOM 0 H GLY A 39 -5.791 -6.041 -1.152 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.610 -4.553 0.542 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.966 -4.564 1.148 1.00 0.00 H new ATOM 617 N VAL A 40 -5.101 -2.899 -0.487 1.00 0.00 N ATOM 618 CA VAL A 40 -4.632 -1.856 -1.394 1.00 0.00 C ATOM 619 C VAL A 40 -3.122 -1.687 -1.281 1.00 0.00 C ATOM 620 O VAL A 40 -2.559 -1.691 -0.186 1.00 0.00 O ATOM 621 CB VAL A 40 -5.302 -0.515 -1.085 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.944 0.499 -2.171 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.819 -0.694 -1.043 1.00 0.00 C ATOM 0 H VAL A 40 -4.537 -3.020 0.354 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.894 -2.163 -2.406 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.951 -0.155 -0.118 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.422 1.453 -1.950 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.863 0.633 -2.201 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.292 0.135 -3.138 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.292 0.263 -0.823 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.169 -1.058 -2.009 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.079 -1.414 -0.267 1.00 0.00 H new ATOM 633 N ILE A 41 -2.478 -1.527 -2.430 1.00 0.00 N ATOM 634 CA ILE A 41 -1.034 -1.341 -2.466 1.00 0.00 C ATOM 635 C ILE A 41 -0.718 0.153 -2.571 1.00 0.00 C ATOM 636 O ILE A 41 -1.261 0.862 -3.418 1.00 0.00 O ATOM 637 CB ILE A 41 -0.434 -2.114 -3.657 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.480 -3.610 -3.346 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.026 -1.707 -3.910 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.919 -4.117 -3.469 1.00 0.00 C ATOM 0 H ILE A 41 -2.930 -1.522 -3.344 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.590 -1.730 -1.550 1.00 0.00 H new ATOM 0 HB ILE A 41 -1.017 -1.881 -4.548 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.168 -4.154 -4.033 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.104 -3.794 -2.340 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.419 -2.270 -4.756 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.073 -0.641 -4.130 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.622 -1.921 -3.023 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.949 -5.184 -3.247 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.555 -3.581 -2.764 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.279 -3.947 -4.484 1.00 0.00 H new ATOM 652 N PHE A 42 0.168 0.616 -1.696 1.00 0.00 N ATOM 653 CA PHE A 42 0.553 2.023 -1.691 1.00 0.00 C ATOM 654 C PHE A 42 1.801 2.239 -2.539 1.00 0.00 C ATOM 655 O PHE A 42 2.815 1.566 -2.359 1.00 0.00 O ATOM 656 CB PHE A 42 0.844 2.493 -0.264 1.00 0.00 C ATOM 657 CG PHE A 42 -0.439 2.927 0.400 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.275 1.974 0.994 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.791 4.280 0.425 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.464 2.376 1.612 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.979 4.683 1.043 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.817 3.731 1.636 1.00 0.00 C ATOM 0 H PHE A 42 0.629 0.045 -0.988 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.276 2.597 -2.106 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.306 1.688 0.307 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.554 3.320 -0.281 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -1.002 0.929 0.975 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.145 5.014 -0.033 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.110 1.642 2.070 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.250 5.728 1.063 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.735 4.042 2.112 1.00 0.00 H new ATOM 672 N LEU A 43 1.716 3.194 -3.460 1.00 0.00 N ATOM 673 CA LEU A 43 2.848 3.503 -4.326 1.00 0.00 C ATOM 674 C LEU A 43 3.523 4.784 -3.855 1.00 0.00 C ATOM 675 O LEU A 43 3.053 5.886 -4.140 1.00 0.00 O ATOM 676 CB LEU A 43 2.387 3.690 -5.772 1.00 0.00 C ATOM 677 CG LEU A 43 1.485 2.581 -6.316 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.783 3.072 -7.584 1.00 0.00 C ATOM 679 CD2 LEU A 43 2.333 1.352 -6.647 1.00 0.00 C ATOM 0 H LEU A 43 0.885 3.762 -3.625 1.00 0.00 H new ATOM 0 HA LEU A 43 3.550 2.671 -4.279 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.855 4.639 -5.847 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.267 3.766 -6.410 1.00 0.00 H new ATOM 0 HG LEU A 43 0.739 2.317 -5.566 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.140 2.282 -7.973 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.180 3.949 -7.349 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.529 3.335 -8.334 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.691 0.561 -7.035 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.078 1.616 -7.398 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.835 1.002 -5.745 1.00 0.00 H new ATOM 691 N THR A 44 4.628 4.635 -3.131 1.00 0.00 N ATOM 692 CA THR A 44 5.346 5.800 -2.630 1.00 0.00 C ATOM 693 C THR A 44 5.874 6.632 -3.796 1.00 0.00 C ATOM 694 O THR A 44 5.875 6.186 -4.944 1.00 0.00 O ATOM 695 CB THR A 44 6.515 5.364 -1.741 1.00 0.00 C ATOM 696 OG1 THR A 44 7.371 4.483 -2.461 1.00 0.00 O ATOM 697 CG2 THR A 44 5.979 4.638 -0.506 1.00 0.00 C ATOM 0 H THR A 44 5.040 3.736 -2.882 1.00 0.00 H new ATOM 0 HA THR A 44 4.656 6.403 -2.040 1.00 0.00 H new ATOM 0 HB THR A 44 7.075 6.248 -1.436 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.027 4.364 -3.371 1.00 0.00 H new ATOM 0 HG21 THR A 44 6.813 4.329 0.125 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.328 5.308 0.056 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.414 3.759 -0.817 1.00 0.00 H new ATOM 705 N LYS A 45 6.321 7.846 -3.493 1.00 0.00 N ATOM 706 CA LYS A 45 6.847 8.732 -4.530 1.00 0.00 C ATOM 707 C LYS A 45 8.061 8.102 -5.206 1.00 0.00 C ATOM 708 O LYS A 45 8.102 7.953 -6.427 1.00 0.00 O ATOM 709 CB LYS A 45 7.250 10.080 -3.929 1.00 0.00 C ATOM 710 CG LYS A 45 6.004 10.949 -3.745 1.00 0.00 C ATOM 711 CD LYS A 45 6.201 11.890 -2.552 1.00 0.00 C ATOM 712 CE LYS A 45 6.590 13.284 -3.053 1.00 0.00 C ATOM 713 NZ LYS A 45 7.285 14.026 -1.964 1.00 0.00 N ATOM 0 H LYS A 45 6.331 8.237 -2.551 1.00 0.00 H new ATOM 0 HA LYS A 45 6.062 8.887 -5.270 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.746 9.929 -2.970 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.964 10.582 -4.582 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.816 11.528 -4.649 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.130 10.318 -3.582 1.00 0.00 H new ATOM 0 HD2 LYS A 45 5.284 11.947 -1.966 1.00 0.00 H new ATOM 0 HD3 LYS A 45 6.977 11.500 -1.893 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.240 13.201 -3.924 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.701 13.830 -3.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.024 15.032 -2.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.003 13.635 -1.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 8.314 13.930 -2.080 1.00 0.00 H new ATOM 727 N ARG A 46 9.052 7.740 -4.397 1.00 0.00 N ATOM 728 CA ARG A 46 10.271 7.131 -4.927 1.00 0.00 C ATOM 729 C ARG A 46 10.632 5.835 -4.188 1.00 0.00 C ATOM 730 O ARG A 46 11.636 5.197 -4.505 1.00 0.00 O ATOM 731 CB ARG A 46 11.440 8.104 -4.794 1.00 0.00 C ATOM 732 CG ARG A 46 12.641 7.574 -5.579 1.00 0.00 C ATOM 733 CD ARG A 46 13.556 8.738 -5.961 1.00 0.00 C ATOM 734 NE ARG A 46 14.207 8.482 -7.248 1.00 0.00 N ATOM 735 CZ ARG A 46 14.781 9.460 -7.964 1.00 0.00 C ATOM 736 NH1 ARG A 46 14.784 10.702 -7.540 1.00 0.00 N ATOM 737 NH2 ARG A 46 15.346 9.171 -9.105 1.00 0.00 N ATOM 0 H ARG A 46 9.038 7.855 -3.384 1.00 0.00 H new ATOM 0 HA ARG A 46 10.083 6.895 -5.974 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.153 9.086 -5.169 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.705 8.228 -3.744 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.190 6.848 -4.978 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.302 7.055 -6.475 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.977 9.660 -6.018 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.311 8.883 -5.188 1.00 0.00 H new ATOM 0 HE ARG A 46 14.224 7.529 -7.611 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.344 10.938 -6.651 1.00 0.00 H new ATOM 0 HH12 ARG A 46 15.226 11.431 -8.100 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.348 8.209 -9.444 1.00 0.00 H new ATOM 0 HH22 ARG A 46 15.785 9.907 -9.657 1.00 0.00 H new ATOM 751 N GLY A 47 9.822 5.448 -3.200 1.00 0.00 N ATOM 752 CA GLY A 47 10.100 4.236 -2.442 1.00 0.00 C ATOM 753 C GLY A 47 9.711 2.990 -3.227 1.00 0.00 C ATOM 754 O GLY A 47 10.318 2.662 -4.247 1.00 0.00 O ATOM 0 H GLY A 47 8.982 5.950 -2.913 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.161 4.195 -2.193 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.553 4.260 -1.500 1.00 0.00 H new ATOM 758 N ARG A 48 8.694 2.293 -2.729 1.00 0.00 N ATOM 759 CA ARG A 48 8.227 1.070 -3.378 1.00 0.00 C ATOM 760 C ARG A 48 6.749 0.830 -3.075 1.00 0.00 C ATOM 761 O ARG A 48 6.079 1.667 -2.468 1.00 0.00 O ATOM 762 CB ARG A 48 9.048 -0.132 -2.890 1.00 0.00 C ATOM 763 CG ARG A 48 10.146 -0.454 -3.908 1.00 0.00 C ATOM 764 CD ARG A 48 11.073 -1.527 -3.337 1.00 0.00 C ATOM 765 NE ARG A 48 10.308 -2.709 -2.930 1.00 0.00 N ATOM 766 CZ ARG A 48 10.840 -3.677 -2.172 1.00 0.00 C ATOM 767 NH1 ARG A 48 12.083 -3.609 -1.755 1.00 0.00 N ATOM 768 NH2 ARG A 48 10.110 -4.707 -1.841 1.00 0.00 N ATOM 0 H ARG A 48 8.181 2.550 -1.886 1.00 0.00 H new ATOM 0 HA ARG A 48 8.354 1.185 -4.454 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.492 0.088 -1.919 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.399 -0.997 -2.755 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.701 -0.801 -4.841 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.715 0.446 -4.142 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.816 -1.808 -4.084 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.617 -1.127 -2.481 1.00 0.00 H new ATOM 0 HE ARG A 48 9.338 -2.798 -3.234 1.00 0.00 H new ATOM 0 HH11 ARG A 48 12.663 -2.808 -2.007 1.00 0.00 H new ATOM 0 HH12 ARG A 48 12.469 -4.357 -1.179 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.143 -4.770 -2.159 1.00 0.00 H new ATOM 0 HH22 ARG A 48 10.507 -5.449 -1.264 1.00 0.00 H new ATOM 782 N GLN A 49 6.255 -0.335 -3.493 1.00 0.00 N ATOM 783 CA GLN A 49 4.863 -0.696 -3.254 1.00 0.00 C ATOM 784 C GLN A 49 4.699 -1.228 -1.831 1.00 0.00 C ATOM 785 O GLN A 49 5.662 -1.687 -1.216 1.00 0.00 O ATOM 786 CB GLN A 49 4.425 -1.775 -4.244 1.00 0.00 C ATOM 787 CG GLN A 49 4.296 -1.167 -5.645 1.00 0.00 C ATOM 788 CD GLN A 49 5.564 -1.449 -6.444 1.00 0.00 C ATOM 789 OE1 GLN A 49 6.055 -2.578 -6.465 1.00 0.00 O ATOM 790 NE2 GLN A 49 6.130 -0.480 -7.111 1.00 0.00 N ATOM 0 H GLN A 49 6.796 -1.039 -3.995 1.00 0.00 H new ATOM 0 HA GLN A 49 4.245 0.192 -3.386 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.151 -2.588 -4.255 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.472 -2.202 -3.933 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.431 -1.588 -6.157 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.132 -0.092 -5.572 1.00 0.00 H new ATOM 0 HE21 GLN A 49 5.724 0.456 -7.094 1.00 0.00 H new ATOM 0 HE22 GLN A 49 6.978 -0.659 -7.649 1.00 0.00 H new ATOM 799 N VAL A 50 3.475 -1.159 -1.312 1.00 0.00 N ATOM 800 CA VAL A 50 3.214 -1.638 0.046 1.00 0.00 C ATOM 801 C VAL A 50 1.760 -2.080 0.200 1.00 0.00 C ATOM 802 O VAL A 50 0.837 -1.277 0.069 1.00 0.00 O ATOM 803 CB VAL A 50 3.499 -0.531 1.069 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.328 -1.070 2.492 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.934 -0.034 0.903 1.00 0.00 C ATOM 0 H VAL A 50 2.661 -0.784 -1.799 1.00 0.00 H new ATOM 0 HA VAL A 50 3.872 -2.488 0.225 1.00 0.00 H new ATOM 0 HB VAL A 50 2.798 0.286 0.901 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.533 -0.275 3.209 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.306 -1.425 2.626 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.023 -1.894 2.655 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.133 0.752 1.631 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.626 -0.861 1.063 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.068 0.362 -0.104 1.00 0.00 H new ATOM 815 N CYS A 51 1.573 -3.358 0.513 1.00 0.00 N ATOM 816 CA CYS A 51 0.230 -3.891 0.721 1.00 0.00 C ATOM 817 C CYS A 51 -0.301 -3.398 2.062 1.00 0.00 C ATOM 818 O CYS A 51 0.276 -3.682 3.111 1.00 0.00 O ATOM 819 CB CYS A 51 0.253 -5.423 0.727 1.00 0.00 C ATOM 820 SG CYS A 51 -0.110 -6.051 -0.931 1.00 0.00 S ATOM 0 H CYS A 51 2.325 -4.038 0.627 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.413 -3.550 -0.091 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.230 -5.779 1.055 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.480 -5.804 1.438 1.00 0.00 H new ATOM 825 N ALA A 52 -1.398 -2.648 2.024 1.00 0.00 N ATOM 826 CA ALA A 52 -1.975 -2.117 3.255 1.00 0.00 C ATOM 827 C ALA A 52 -3.475 -2.373 3.315 1.00 0.00 C ATOM 828 O ALA A 52 -4.209 -2.087 2.369 1.00 0.00 O ATOM 829 CB ALA A 52 -1.725 -0.612 3.354 1.00 0.00 C ATOM 0 H ALA A 52 -1.898 -2.397 1.171 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.494 -2.628 4.089 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.161 -0.231 4.277 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.652 -0.421 3.354 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.183 -0.110 2.502 1.00 0.00 H new ATOM 835 N ASP A 53 -3.923 -2.905 4.449 1.00 0.00 N ATOM 836 CA ASP A 53 -5.340 -3.186 4.640 1.00 0.00 C ATOM 837 C ASP A 53 -6.062 -1.924 5.101 1.00 0.00 C ATOM 838 O ASP A 53 -5.659 -1.281 6.070 1.00 0.00 O ATOM 839 CB ASP A 53 -5.535 -4.285 5.690 1.00 0.00 C ATOM 840 CG ASP A 53 -5.587 -5.645 5.003 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.126 -5.717 3.911 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.087 -6.597 5.581 1.00 0.00 O ATOM 0 H ASP A 53 -3.330 -3.148 5.243 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.753 -3.523 3.689 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.718 -4.262 6.411 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.456 -4.112 6.246 1.00 0.00 H new ATOM 847 N LYS A 54 -7.131 -1.574 4.392 1.00 0.00 N ATOM 848 CA LYS A 54 -7.901 -0.381 4.733 1.00 0.00 C ATOM 849 C LYS A 54 -8.442 -0.471 6.161 1.00 0.00 C ATOM 850 O LYS A 54 -8.666 0.546 6.818 1.00 0.00 O ATOM 851 CB LYS A 54 -9.076 -0.206 3.769 1.00 0.00 C ATOM 852 CG LYS A 54 -8.560 -0.181 2.327 1.00 0.00 C ATOM 853 CD LYS A 54 -9.550 -0.908 1.415 1.00 0.00 C ATOM 854 CE LYS A 54 -9.178 -2.390 1.336 1.00 0.00 C ATOM 855 NZ LYS A 54 -10.397 -3.192 1.034 1.00 0.00 N ATOM 0 H LYS A 54 -7.481 -2.092 3.586 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.232 0.476 4.654 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.788 -1.021 3.897 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -9.607 0.719 3.992 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -8.432 0.849 1.994 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -7.581 -0.658 2.272 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.564 -0.797 1.799 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -9.536 -0.465 0.419 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -8.426 -2.547 0.563 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -8.739 -2.717 2.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -10.145 -4.200 0.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.101 -3.051 1.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -10.797 -2.886 0.124 1.00 0.00 H new ATOM 869 N SER A 55 -8.647 -1.701 6.635 1.00 0.00 N ATOM 870 CA SER A 55 -9.160 -1.915 7.989 1.00 0.00 C ATOM 871 C SER A 55 -8.276 -1.222 9.029 1.00 0.00 C ATOM 872 O SER A 55 -8.740 -0.848 10.106 1.00 0.00 O ATOM 873 CB SER A 55 -9.225 -3.411 8.302 1.00 0.00 C ATOM 874 OG SER A 55 -10.420 -3.687 9.023 1.00 0.00 O ATOM 0 H SER A 55 -8.468 -2.556 6.108 1.00 0.00 H new ATOM 0 HA SER A 55 -10.161 -1.486 8.035 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.202 -3.989 7.378 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.356 -3.710 8.887 1.00 0.00 H new ATOM 0 HG SER A 55 -10.467 -4.645 9.224 1.00 0.00 H new ATOM 880 N LYS A 56 -6.998 -1.054 8.693 1.00 0.00 N ATOM 881 CA LYS A 56 -6.058 -0.402 9.604 1.00 0.00 C ATOM 882 C LYS A 56 -6.512 1.024 9.907 1.00 0.00 C ATOM 883 O LYS A 56 -7.596 1.444 9.500 1.00 0.00 O ATOM 884 CB LYS A 56 -4.658 -0.360 8.989 1.00 0.00 C ATOM 885 CG LYS A 56 -4.213 -1.779 8.630 1.00 0.00 C ATOM 886 CD LYS A 56 -3.400 -2.368 9.785 1.00 0.00 C ATOM 887 CE LYS A 56 -4.344 -2.777 10.918 1.00 0.00 C ATOM 888 NZ LYS A 56 -3.691 -3.823 11.755 1.00 0.00 N ATOM 0 H LYS A 56 -6.593 -1.356 7.807 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.030 -0.979 10.529 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.660 0.268 8.098 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.954 0.086 9.692 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -5.083 -2.404 8.428 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.613 -1.764 7.720 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.833 -3.232 9.440 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.678 -1.636 10.146 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -4.593 -1.910 11.529 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -5.280 -3.156 10.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -4.332 -4.101 12.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.475 -4.653 11.167 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.810 -3.445 12.158 1.00 0.00 H new ATOM 902 N ASP A 57 -5.674 1.762 10.628 1.00 0.00 N ATOM 903 CA ASP A 57 -6.002 3.140 10.983 1.00 0.00 C ATOM 904 C ASP A 57 -5.134 4.119 10.202 1.00 0.00 C ATOM 905 O ASP A 57 -5.635 5.066 9.597 1.00 0.00 O ATOM 906 CB ASP A 57 -5.792 3.372 12.481 1.00 0.00 C ATOM 907 CG ASP A 57 -6.983 2.819 13.255 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.288 1.650 13.078 1.00 0.00 O ATOM 909 OD2 ASP A 57 -7.573 3.570 14.013 1.00 0.00 O ATOM 0 H ASP A 57 -4.772 1.435 10.975 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.049 3.308 10.732 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.874 2.885 12.810 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.677 4.437 12.682 1.00 0.00 H new ATOM 914 N TRP A 58 -3.826 3.885 10.223 1.00 0.00 N ATOM 915 CA TRP A 58 -2.901 4.764 9.512 1.00 0.00 C ATOM 916 C TRP A 58 -3.114 4.666 8.004 1.00 0.00 C ATOM 917 O TRP A 58 -2.872 5.625 7.270 1.00 0.00 O ATOM 918 CB TRP A 58 -1.445 4.429 9.851 1.00 0.00 C ATOM 919 CG TRP A 58 -1.128 3.003 9.509 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.324 1.944 10.329 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.537 2.470 8.289 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.889 0.797 9.689 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.398 1.069 8.426 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.114 3.063 7.087 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.148 0.284 7.405 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.434 2.278 6.060 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.564 0.893 6.219 1.00 0.00 C ATOM 0 H TRP A 58 -3.386 3.108 10.716 1.00 0.00 H new ATOM 0 HA TRP A 58 -3.106 5.785 9.835 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.778 5.095 9.304 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.266 4.601 10.912 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.750 1.987 11.320 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.926 -0.136 10.099 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.211 4.130 6.952 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.247 -0.784 7.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.757 2.745 5.142 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.986 0.296 5.424 1.00 0.00 H new ATOM 938 N VAL A 59 -3.582 3.508 7.550 1.00 0.00 N ATOM 939 CA VAL A 59 -3.838 3.314 6.127 1.00 0.00 C ATOM 940 C VAL A 59 -5.073 4.107 5.709 1.00 0.00 C ATOM 941 O VAL A 59 -5.156 4.610 4.589 1.00 0.00 O ATOM 942 CB VAL A 59 -4.051 1.830 5.820 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.211 1.628 4.310 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.834 1.042 6.309 1.00 0.00 C ATOM 0 H VAL A 59 -3.789 2.700 8.137 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.973 3.669 5.566 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.951 1.480 6.325 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.362 0.569 4.099 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.072 2.195 3.956 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.313 1.975 3.799 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.976 -0.017 6.095 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.940 1.399 5.798 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.718 1.182 7.384 1.00 0.00 H new ATOM 954 N LYS A 60 -6.027 4.219 6.629 1.00 0.00 N ATOM 955 CA LYS A 60 -7.252 4.960 6.355 1.00 0.00 C ATOM 956 C LYS A 60 -6.939 6.441 6.168 1.00 0.00 C ATOM 957 O LYS A 60 -7.477 7.099 5.277 1.00 0.00 O ATOM 958 CB LYS A 60 -8.241 4.802 7.512 1.00 0.00 C ATOM 959 CG LYS A 60 -9.649 5.161 7.034 1.00 0.00 C ATOM 960 CD LYS A 60 -10.531 5.485 8.241 1.00 0.00 C ATOM 961 CE LYS A 60 -11.887 6.005 7.758 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.765 4.852 7.411 1.00 0.00 N ATOM 0 H LYS A 60 -5.976 3.810 7.562 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.695 4.561 5.443 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.222 3.777 7.883 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.952 5.447 8.342 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.608 6.017 6.360 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -10.076 4.331 6.471 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.669 4.594 8.854 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.046 6.232 8.869 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.354 6.611 8.535 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -11.753 6.649 6.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.687 5.204 7.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.320 4.291 6.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.902 4.255 8.251 1.00 0.00 H new ATOM 976 N LYS A 61 -6.058 6.958 7.021 1.00 0.00 N ATOM 977 CA LYS A 61 -5.672 8.366 6.946 1.00 0.00 C ATOM 978 C LYS A 61 -5.025 8.673 5.600 1.00 0.00 C ATOM 979 O LYS A 61 -5.327 9.685 4.968 1.00 0.00 O ATOM 980 CB LYS A 61 -4.687 8.713 8.065 1.00 0.00 C ATOM 981 CG LYS A 61 -5.461 9.173 9.303 1.00 0.00 C ATOM 982 CD LYS A 61 -4.634 10.208 10.067 1.00 0.00 C ATOM 983 CE LYS A 61 -3.410 9.528 10.685 1.00 0.00 C ATOM 984 NZ LYS A 61 -3.850 8.597 11.762 1.00 0.00 N ATOM 0 H LYS A 61 -5.602 6.430 7.765 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.574 8.967 7.059 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.075 7.844 8.308 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -4.008 9.499 7.735 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.418 9.603 9.007 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.680 8.320 9.946 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.319 11.006 9.394 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.240 10.669 10.847 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -2.859 8.981 9.920 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -2.731 10.277 11.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -3.060 8.424 12.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.644 9.020 12.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.153 7.696 11.340 1.00 0.00 H new ATOM 998 N LEU A 62 -4.136 7.783 5.161 1.00 0.00 N ATOM 999 CA LEU A 62 -3.457 7.968 3.879 1.00 0.00 C ATOM 1000 C LEU A 62 -4.476 8.011 2.750 1.00 0.00 C ATOM 1001 O LEU A 62 -4.401 8.848 1.851 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.487 6.822 3.611 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.326 6.704 4.598 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.848 5.253 4.640 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.177 7.608 4.145 1.00 0.00 C ATOM 0 H LEU A 62 -3.871 6.937 5.666 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.906 8.908 3.925 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.045 5.886 3.619 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.078 6.941 2.608 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.656 7.010 5.591 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.020 5.163 5.343 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.667 4.609 4.960 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.516 4.950 3.647 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.651 7.524 4.849 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.157 7.303 3.153 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.520 8.642 4.110 1.00 0.00 H new ATOM 1017 N MET A 63 -5.435 7.091 2.816 1.00 0.00 N ATOM 1018 CA MET A 63 -6.492 7.008 1.802 1.00 0.00 C ATOM 1019 C MET A 63 -7.158 8.369 1.600 1.00 0.00 C ATOM 1020 O MET A 63 -7.504 8.750 0.482 1.00 0.00 O ATOM 1021 CB MET A 63 -7.558 5.996 2.225 1.00 0.00 C ATOM 1022 CG MET A 63 -7.037 4.577 1.990 1.00 0.00 C ATOM 1023 SD MET A 63 -8.414 3.486 1.553 1.00 0.00 S ATOM 1024 CE MET A 63 -7.751 2.913 -0.029 1.00 0.00 C ATOM 0 H MET A 63 -5.505 6.393 3.557 1.00 0.00 H new ATOM 0 HA MET A 63 -6.031 6.689 0.867 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.808 6.133 3.277 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.474 6.157 1.656 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.295 4.579 1.192 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.539 4.209 2.887 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.564 2.533 -0.648 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.263 3.742 -0.541 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.026 2.118 0.147 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.325 9.095 2.701 1.00 0.00 N ATOM 1035 CA GLN A 64 -7.942 10.416 2.643 1.00 0.00 C ATOM 1036 C GLN A 64 -6.907 11.468 2.251 1.00 0.00 C ATOM 1037 O GLN A 64 -7.227 12.466 1.603 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.542 10.789 4.000 1.00 0.00 C ATOM 1039 CG GLN A 64 -9.651 9.797 4.357 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.259 10.177 5.703 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -9.660 9.935 6.751 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.425 10.762 5.737 1.00 0.00 N ATOM 0 H GLN A 64 -7.045 8.795 3.635 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.734 10.385 1.894 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -7.768 10.777 4.767 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.943 11.802 3.966 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.420 9.801 3.584 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.248 8.785 4.400 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.921 10.962 4.868 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.841 11.019 6.632 1.00 0.00 H new ATOM 1051 N GLN A 65 -5.659 11.234 2.654 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.578 12.167 2.346 1.00 0.00 C ATOM 1053 C GLN A 65 -4.225 12.114 0.862 1.00 0.00 C ATOM 1054 O GLN A 65 -3.922 13.135 0.245 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.334 11.826 3.168 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.400 12.540 4.523 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.505 13.777 4.498 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -1.304 13.687 4.750 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -3.026 14.938 4.205 1.00 0.00 N ATOM 0 H GLN A 65 -5.374 10.414 3.190 1.00 0.00 H new ATOM 0 HA GLN A 65 -4.919 13.171 2.597 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.268 10.748 3.317 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.436 12.129 2.630 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.428 12.828 4.743 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.081 11.864 5.317 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.022 15.012 3.996 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -2.437 15.771 4.185 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.270 10.911 0.298 1.00 0.00 N ATOM 1069 CA LEU A 66 -3.957 10.732 -1.116 1.00 0.00 C ATOM 1070 C LEU A 66 -5.230 10.380 -1.887 1.00 0.00 C ATOM 1071 O LEU A 66 -6.119 9.723 -1.346 1.00 0.00 O ATOM 1072 CB LEU A 66 -2.937 9.608 -1.299 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.808 9.582 -0.267 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.071 8.244 -0.349 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -0.827 10.720 -0.557 1.00 0.00 C ATOM 0 H LEU A 66 -4.517 10.054 0.792 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.538 11.663 -1.497 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.462 8.653 -1.265 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.498 9.695 -2.293 1.00 0.00 H new ATOM 0 HG LEU A 66 -2.227 9.706 0.732 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.267 8.226 0.386 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.768 7.431 -0.144 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -0.652 8.120 -1.348 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.022 10.703 0.178 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.409 10.595 -1.556 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -1.350 11.675 -0.500 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.345 10.800 -3.156 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.539 10.493 -3.956 1.00 0.00 C ATOM 1089 C PRO A 67 -6.526 9.046 -4.458 1.00 0.00 C ATOM 1090 O PRO A 67 -7.127 8.168 -3.838 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.446 11.506 -5.095 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.979 11.904 -5.214 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.312 11.589 -3.871 1.00 0.00 C ATOM 0 HA PRO A 67 -7.471 10.570 -3.396 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.805 11.072 -6.028 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.067 12.378 -4.889 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.496 11.354 -6.022 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.886 12.964 -5.450 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.391 11.021 -4.002 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.052 12.497 -3.328 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.824 8.796 -5.567 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.732 7.442 -6.117 1.00 0.00 C ATOM 1103 C VAL A 68 -4.918 7.468 -7.419 1.00 0.00 C ATOM 1104 O VAL A 68 -4.856 8.486 -8.109 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.158 6.829 -6.317 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.583 6.758 -7.797 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.185 5.420 -5.721 1.00 0.00 C ATOM 0 H VAL A 68 -5.317 9.505 -6.096 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.210 6.795 -5.412 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.864 7.487 -5.811 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.580 6.324 -7.869 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.593 7.762 -8.221 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.877 6.138 -8.349 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.176 4.986 -5.857 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.445 4.798 -6.224 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.954 5.471 -4.657 1.00 0.00 H new ATOM 1117 N THR A 69 -4.299 6.337 -7.742 1.00 0.00 N ATOM 1118 CA THR A 69 -3.497 6.240 -8.954 1.00 0.00 C ATOM 1119 C THR A 69 -4.388 6.314 -10.191 1.00 0.00 C ATOM 1120 O THR A 69 -5.614 6.330 -10.091 1.00 0.00 O ATOM 1121 CB THR A 69 -2.728 4.920 -8.969 1.00 0.00 C ATOM 1122 OG1 THR A 69 -3.648 3.839 -9.025 1.00 0.00 O ATOM 1123 CG2 THR A 69 -1.879 4.808 -7.702 1.00 0.00 C ATOM 0 H THR A 69 -4.337 5.482 -7.186 1.00 0.00 H new ATOM 0 HA THR A 69 -2.795 7.074 -8.967 1.00 0.00 H new ATOM 0 HB THR A 69 -2.077 4.887 -9.842 1.00 0.00 H new ATOM 0 HG1 THR A 69 -3.244 3.091 -9.512 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.331 3.866 -7.713 1.00 0.00 H new ATOM 0 HG22 THR A 69 -1.174 5.638 -7.662 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.527 4.840 -6.826 1.00 0.00 H new