USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 497 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 TYR OH : rot 162:sc= 0.469 USER MOD Single : A 16 GLN : amide:sc= -9.44! C(o=-9.4!,f=-9.2!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -1.84 K(o=-1.8,f=-2.7!) USER MOD Single : A 26 SER OG : rot -150:sc= -0.721 USER MOD Single : A 27 SER OG : rot 180:sc= -0.428 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot -79:sc= -0.0798 USER MOD Single : A 32 SER OG : rot 166:sc= -1.64 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -11:sc= -2.87 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.12 K(o=-0.12,f=-2.3!) 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+ 163:sc= 0 (180deg=-0.246) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -121:sc=-0.00994 (180deg=-1.07) USER MOD Single : A 63 MET CE :methyl -156:sc= -6.44! (180deg=-7.74!) USER MOD Single : A 64 GLN : amide:sc= -0.0204 X(o=-0.02,f=0) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.887 -10.113 -5.733 1.00 0.00 N ATOM 164 CA CYS A 11 -3.358 -10.665 -4.464 1.00 0.00 C ATOM 165 C CYS A 11 -2.264 -10.586 -3.401 1.00 0.00 C ATOM 166 O CYS A 11 -1.285 -11.331 -3.440 1.00 0.00 O ATOM 167 CB CYS A 11 -3.768 -12.126 -4.641 1.00 0.00 C ATOM 168 SG CYS A 11 -5.078 -12.246 -5.887 1.00 0.00 S ATOM 0 HA CYS A 11 -4.218 -10.077 -4.143 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.907 -12.721 -4.946 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.117 -12.533 -3.692 1.00 0.00 H new ATOM 173 N CYS A 12 -2.442 -9.675 -2.450 1.00 0.00 N ATOM 174 CA CYS A 12 -1.464 -9.510 -1.379 1.00 0.00 C ATOM 175 C CYS A 12 -2.065 -9.923 -0.039 1.00 0.00 C ATOM 176 O CYS A 12 -2.590 -9.094 0.704 1.00 0.00 O ATOM 177 CB CYS A 12 -1.003 -8.053 -1.292 1.00 0.00 C ATOM 178 SG CYS A 12 0.691 -7.993 -0.654 1.00 0.00 S ATOM 0 H CYS A 12 -3.244 -9.046 -2.398 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.609 -10.147 -1.605 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.049 -7.586 -2.276 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.669 -7.488 -0.640 1.00 0.00 H new ATOM 183 N LEU A 13 -1.983 -11.217 0.258 1.00 0.00 N ATOM 184 CA LEU A 13 -2.521 -11.739 1.511 1.00 0.00 C ATOM 185 C LEU A 13 -1.805 -11.110 2.701 1.00 0.00 C ATOM 186 O LEU A 13 -2.395 -10.902 3.761 1.00 0.00 O ATOM 187 CB LEU A 13 -2.355 -13.257 1.574 1.00 0.00 C ATOM 188 CG LEU A 13 -0.931 -13.767 1.330 1.00 0.00 C ATOM 189 CD1 LEU A 13 -0.194 -13.890 2.665 1.00 0.00 C ATOM 190 CD2 LEU A 13 -0.988 -15.138 0.651 1.00 0.00 C ATOM 0 H LEU A 13 -1.553 -11.918 -0.346 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.581 -11.489 1.552 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.685 -13.602 2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.018 -13.710 0.837 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.401 -13.064 0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.819 -14.253 2.489 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.151 -12.914 3.148 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.724 -14.591 3.310 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.025 -15.501 0.478 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.520 -15.840 1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.510 -15.051 -0.302 1.00 0.00 H new ATOM 202 N GLY A 14 -0.523 -10.809 2.514 1.00 0.00 N ATOM 203 CA GLY A 14 0.271 -10.203 3.579 1.00 0.00 C ATOM 204 C GLY A 14 0.153 -8.683 3.544 1.00 0.00 C ATOM 205 O GLY A 14 -0.094 -8.089 2.495 1.00 0.00 O ATOM 0 H GLY A 14 -0.016 -10.973 1.644 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.065 -10.576 4.547 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.316 -10.494 3.470 1.00 0.00 H new ATOM 209 N TYR A 15 0.333 -8.062 4.706 1.00 0.00 N ATOM 210 CA TYR A 15 0.246 -6.608 4.804 1.00 0.00 C ATOM 211 C TYR A 15 1.405 -6.061 5.629 1.00 0.00 C ATOM 212 O TYR A 15 2.157 -6.815 6.246 1.00 0.00 O ATOM 213 CB TYR A 15 -1.070 -6.194 5.464 1.00 0.00 C ATOM 214 CG TYR A 15 -2.223 -6.553 4.559 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.621 -5.667 3.553 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.894 -7.770 4.725 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.688 -5.994 2.712 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.964 -8.100 3.883 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.361 -7.211 2.876 1.00 0.00 C ATOM 220 OH TYR A 15 -5.414 -7.534 2.046 1.00 0.00 O ATOM 0 H TYR A 15 0.538 -8.537 5.585 1.00 0.00 H new ATOM 0 HA TYR A 15 0.291 -6.200 3.794 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -1.180 -6.695 6.426 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -1.069 -5.122 5.661 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -2.103 -4.728 3.426 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.587 -8.454 5.502 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.994 -5.308 1.936 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.482 -9.039 4.010 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.585 -8.498 2.094 1.00 0.00 H new ATOM 230 N GLN A 16 1.543 -4.737 5.634 1.00 0.00 N ATOM 231 CA GLN A 16 2.619 -4.102 6.390 1.00 0.00 C ATOM 232 C GLN A 16 2.281 -4.078 7.878 1.00 0.00 C ATOM 233 O GLN A 16 1.120 -4.190 8.269 1.00 0.00 O ATOM 234 CB GLN A 16 2.852 -2.661 5.919 1.00 0.00 C ATOM 235 CG GLN A 16 4.347 -2.336 5.993 1.00 0.00 C ATOM 236 CD GLN A 16 4.576 -0.919 5.496 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.465 -0.672 4.682 1.00 0.00 O ATOM 238 NE2 GLN A 16 3.815 0.039 5.944 1.00 0.00 N ATOM 0 H GLN A 16 0.934 -4.092 5.131 1.00 0.00 H new ATOM 0 HA GLN A 16 3.524 -4.686 6.221 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.492 -2.538 4.897 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.287 -1.967 6.542 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.703 -2.436 7.018 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.915 -3.043 5.388 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.079 -0.168 6.619 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.956 0.996 5.620 1.00 0.00 H new ATOM 247 N LYS A 17 3.314 -3.920 8.701 1.00 0.00 N ATOM 248 CA LYS A 17 3.122 -3.870 10.146 1.00 0.00 C ATOM 249 C LYS A 17 3.810 -2.638 10.729 1.00 0.00 C ATOM 250 O LYS A 17 4.270 -2.647 11.870 1.00 0.00 O ATOM 251 CB LYS A 17 3.696 -5.123 10.809 1.00 0.00 C ATOM 252 CG LYS A 17 2.648 -6.237 10.790 1.00 0.00 C ATOM 253 CD LYS A 17 2.841 -7.142 12.008 1.00 0.00 C ATOM 254 CE LYS A 17 3.785 -8.290 11.647 1.00 0.00 C ATOM 255 NZ LYS A 17 2.998 -9.425 11.090 1.00 0.00 N ATOM 0 H LYS A 17 4.283 -3.825 8.396 1.00 0.00 H new ATOM 0 HA LYS A 17 2.051 -3.818 10.342 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.595 -5.446 10.284 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.989 -4.902 11.835 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.646 -5.808 10.798 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.738 -6.820 9.873 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.251 -6.568 12.839 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.880 -7.537 12.336 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.522 -7.953 10.918 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.335 -8.614 12.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.640 -10.205 10.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 2.311 -9.752 11.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.493 -9.111 10.237 1.00 0.00 H new ATOM 269 N ARG A 18 3.871 -1.573 9.930 1.00 0.00 N ATOM 270 CA ARG A 18 4.502 -0.333 10.373 1.00 0.00 C ATOM 271 C ARG A 18 3.891 0.865 9.629 1.00 0.00 C ATOM 272 O ARG A 18 3.669 0.790 8.422 1.00 0.00 O ATOM 273 CB ARG A 18 6.008 -0.371 10.104 1.00 0.00 C ATOM 274 CG ARG A 18 6.256 -0.711 8.633 1.00 0.00 C ATOM 275 CD ARG A 18 7.754 -0.623 8.335 1.00 0.00 C ATOM 276 NE ARG A 18 8.121 -1.542 7.255 1.00 0.00 N ATOM 277 CZ ARG A 18 8.162 -2.870 7.432 1.00 0.00 C ATOM 278 NH1 ARG A 18 7.873 -3.412 8.592 1.00 0.00 N ATOM 279 NH2 ARG A 18 8.496 -3.639 6.432 1.00 0.00 N ATOM 0 H ARG A 18 3.495 -1.544 8.982 1.00 0.00 H new ATOM 0 HA ARG A 18 4.330 -0.228 11.444 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.456 0.593 10.346 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.484 -1.113 10.745 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.889 -1.714 8.413 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.706 -0.023 7.992 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.015 0.398 8.055 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.323 -0.863 9.233 1.00 0.00 H new ATOM 0 HE ARG A 18 8.353 -1.159 6.339 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.611 -2.820 9.380 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.910 -4.425 8.705 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.723 -3.228 5.526 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.530 -4.651 6.556 1.00 0.00 H new ATOM 293 N PRO A 19 3.606 1.982 10.326 1.00 0.00 N ATOM 294 CA PRO A 19 3.015 3.169 9.680 1.00 0.00 C ATOM 295 C PRO A 19 4.057 4.085 9.039 1.00 0.00 C ATOM 296 O PRO A 19 5.038 4.471 9.673 1.00 0.00 O ATOM 297 CB PRO A 19 2.334 3.865 10.852 1.00 0.00 C ATOM 298 CG PRO A 19 3.043 3.406 12.121 1.00 0.00 C ATOM 299 CD PRO A 19 3.839 2.143 11.779 1.00 0.00 C ATOM 0 HA PRO A 19 2.351 2.906 8.857 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.397 4.948 10.746 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.275 3.610 10.889 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.706 4.187 12.492 1.00 0.00 H new ATOM 0 HG3 PRO A 19 2.320 3.200 12.910 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.898 2.260 12.007 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.486 1.279 12.342 1.00 0.00 H new ATOM 307 N LEU A 20 3.827 4.430 7.772 1.00 0.00 N ATOM 308 CA LEU A 20 4.751 5.308 7.051 1.00 0.00 C ATOM 309 C LEU A 20 4.141 6.706 6.886 1.00 0.00 C ATOM 310 O LEU A 20 2.919 6.854 6.859 1.00 0.00 O ATOM 311 CB LEU A 20 5.087 4.747 5.657 1.00 0.00 C ATOM 312 CG LEU A 20 4.894 3.237 5.473 1.00 0.00 C ATOM 313 CD1 LEU A 20 5.493 2.806 4.133 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.594 2.485 6.607 1.00 0.00 C ATOM 0 H LEU A 20 3.021 4.121 7.229 1.00 0.00 H new ATOM 0 HA LEU A 20 5.667 5.368 7.639 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.471 5.264 4.921 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.125 4.990 5.430 1.00 0.00 H new ATOM 0 HG LEU A 20 3.829 3.006 5.489 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.356 1.733 4.002 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.993 3.337 3.323 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.557 3.041 4.118 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.455 1.412 6.473 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.659 2.717 6.594 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.168 2.789 7.563 1.00 0.00 H new ATOM 326 N PRO A 21 4.981 7.749 6.764 1.00 0.00 N ATOM 327 CA PRO A 21 4.491 9.127 6.593 1.00 0.00 C ATOM 328 C PRO A 21 4.169 9.459 5.138 1.00 0.00 C ATOM 329 O PRO A 21 4.852 9.010 4.218 1.00 0.00 O ATOM 330 CB PRO A 21 5.677 9.955 7.077 1.00 0.00 C ATOM 331 CG PRO A 21 6.922 9.087 6.921 1.00 0.00 C ATOM 332 CD PRO A 21 6.457 7.632 6.792 1.00 0.00 C ATOM 0 HA PRO A 21 3.560 9.309 7.131 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.771 10.871 6.494 1.00 0.00 H new ATOM 0 HB3 PRO A 21 5.541 10.251 8.117 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.491 9.387 6.041 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.581 9.204 7.781 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.841 7.166 5.885 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.797 7.025 7.631 1.00 0.00 H new ATOM 340 N GLN A 22 3.129 10.264 4.942 1.00 0.00 N ATOM 341 CA GLN A 22 2.734 10.666 3.593 1.00 0.00 C ATOM 342 C GLN A 22 3.729 11.676 3.002 1.00 0.00 C ATOM 343 O GLN A 22 3.651 12.019 1.822 1.00 0.00 O ATOM 344 CB GLN A 22 1.341 11.300 3.618 1.00 0.00 C ATOM 345 CG GLN A 22 0.764 11.337 2.199 1.00 0.00 C ATOM 346 CD GLN A 22 1.008 12.710 1.581 1.00 0.00 C ATOM 347 OE1 GLN A 22 0.918 13.731 2.265 1.00 0.00 O ATOM 348 NE2 GLN A 22 1.316 12.799 0.316 1.00 0.00 N ATOM 0 H GLN A 22 2.550 10.648 5.689 1.00 0.00 H new ATOM 0 HA GLN A 22 2.725 9.771 2.971 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.683 10.729 4.274 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.398 12.310 4.024 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.229 10.564 1.587 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.305 11.124 2.225 1.00 0.00 H new ATOM 0 HE21 GLN A 22 1.391 11.955 -0.251 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.482 13.713 -0.105 1.00 0.00 H new ATOM 357 N VAL A 23 4.663 12.155 3.832 1.00 0.00 N ATOM 358 CA VAL A 23 5.661 13.127 3.388 1.00 0.00 C ATOM 359 C VAL A 23 6.412 12.641 2.138 1.00 0.00 C ATOM 360 O VAL A 23 6.963 13.446 1.387 1.00 0.00 O ATOM 361 CB VAL A 23 6.660 13.390 4.527 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.404 12.099 4.881 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.670 14.460 4.105 1.00 0.00 C ATOM 0 H VAL A 23 4.746 11.884 4.812 1.00 0.00 H new ATOM 0 HA VAL A 23 5.142 14.049 3.125 1.00 0.00 H new ATOM 0 HB VAL A 23 6.109 13.740 5.400 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.109 12.295 5.689 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.688 11.342 5.201 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.945 11.739 4.006 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.373 14.638 4.919 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.214 14.119 3.224 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.143 15.385 3.871 1.00 0.00 H new ATOM 373 N LEU A 24 6.436 11.325 1.923 1.00 0.00 N ATOM 374 CA LEU A 24 7.135 10.777 0.757 1.00 0.00 C ATOM 375 C LEU A 24 6.237 9.846 -0.071 1.00 0.00 C ATOM 376 O LEU A 24 6.671 9.306 -1.089 1.00 0.00 O ATOM 377 CB LEU A 24 8.415 10.032 1.192 1.00 0.00 C ATOM 378 CG LEU A 24 8.256 8.596 1.732 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.041 8.493 2.655 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.095 7.620 0.563 1.00 0.00 C ATOM 0 H LEU A 24 5.991 10.632 2.524 1.00 0.00 H new ATOM 0 HA LEU A 24 7.409 11.620 0.123 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.090 9.997 0.337 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.906 10.628 1.961 1.00 0.00 H new ATOM 0 HG LEU A 24 9.149 8.342 2.304 1.00 0.00 H new ATOM 0 HD11 LEU A 24 6.949 7.471 3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.166 9.173 3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.141 8.762 2.103 1.00 0.00 H new ATOM 0 HD21 LEU A 24 7.983 6.606 0.948 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.211 7.888 -0.016 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.976 7.670 -0.077 1.00 0.00 H new ATOM 392 N LEU A 25 4.986 9.665 0.356 1.00 0.00 N ATOM 393 CA LEU A 25 4.063 8.803 -0.378 1.00 0.00 C ATOM 394 C LEU A 25 3.472 9.557 -1.568 1.00 0.00 C ATOM 395 O LEU A 25 3.678 10.761 -1.720 1.00 0.00 O ATOM 396 CB LEU A 25 2.930 8.344 0.542 1.00 0.00 C ATOM 397 CG LEU A 25 2.386 6.937 0.283 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.537 5.928 0.250 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.418 6.567 1.408 1.00 0.00 C ATOM 0 H LEU A 25 4.595 10.097 1.193 1.00 0.00 H new ATOM 0 HA LEU A 25 4.613 7.934 -0.738 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.283 8.392 1.572 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.107 9.053 0.454 1.00 0.00 H new ATOM 0 HG LEU A 25 1.870 6.917 -0.677 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.140 4.930 0.065 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.232 6.195 -0.546 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.059 5.940 1.207 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.024 5.566 1.234 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.944 6.589 2.362 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.596 7.282 1.430 1.00 0.00 H new ATOM 411 N SER A 26 2.733 8.836 -2.411 1.00 0.00 N ATOM 412 CA SER A 26 2.118 9.458 -3.584 1.00 0.00 C ATOM 413 C SER A 26 0.634 9.110 -3.668 1.00 0.00 C ATOM 414 O SER A 26 -0.228 9.985 -3.581 1.00 0.00 O ATOM 415 CB SER A 26 2.810 8.993 -4.864 1.00 0.00 C ATOM 416 OG SER A 26 4.100 9.584 -4.942 1.00 0.00 O ATOM 0 H SER A 26 2.548 7.838 -2.308 1.00 0.00 H new ATOM 0 HA SER A 26 2.229 10.537 -3.481 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.894 7.906 -4.871 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.216 9.273 -5.734 1.00 0.00 H new ATOM 0 HG SER A 26 4.349 9.704 -5.882 1.00 0.00 H new ATOM 422 N SER A 27 0.345 7.824 -3.849 1.00 0.00 N ATOM 423 CA SER A 27 -1.041 7.373 -3.953 1.00 0.00 C ATOM 424 C SER A 27 -1.151 5.893 -3.594 1.00 0.00 C ATOM 425 O SER A 27 -0.195 5.280 -3.120 1.00 0.00 O ATOM 426 CB SER A 27 -1.566 7.583 -5.374 1.00 0.00 C ATOM 427 OG SER A 27 -0.842 8.636 -5.997 1.00 0.00 O ATOM 0 H SER A 27 1.042 7.083 -3.926 1.00 0.00 H new ATOM 0 HA SER A 27 -1.638 7.959 -3.255 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.461 6.664 -5.951 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.629 7.824 -5.348 1.00 0.00 H new ATOM 0 HG SER A 27 -1.178 8.769 -6.908 1.00 0.00 H new ATOM 433 N TRP A 28 -2.335 5.329 -3.824 1.00 0.00 N ATOM 434 CA TRP A 28 -2.577 3.919 -3.523 1.00 0.00 C ATOM 435 C TRP A 28 -3.562 3.329 -4.525 1.00 0.00 C ATOM 436 O TRP A 28 -4.549 3.967 -4.892 1.00 0.00 O ATOM 437 CB TRP A 28 -3.157 3.760 -2.113 1.00 0.00 C ATOM 438 CG TRP A 28 -4.342 4.662 -1.958 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.281 5.970 -1.618 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.755 4.352 -2.140 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.564 6.485 -1.581 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.509 5.524 -1.897 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.452 3.178 -2.490 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.900 5.533 -1.999 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.852 3.185 -2.591 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.574 4.360 -2.348 1.00 0.00 C ATOM 0 H TRP A 28 -3.137 5.823 -4.215 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.624 3.394 -3.586 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.450 2.724 -1.943 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.401 4.004 -1.367 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.377 6.523 -1.409 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.786 7.453 -1.350 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.905 2.267 -2.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.453 6.441 -1.809 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.375 2.279 -2.858 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.651 4.359 -2.430 1.00 0.00 H new ATOM 457 N TYR A 29 -3.294 2.099 -4.960 1.00 0.00 N ATOM 458 CA TYR A 29 -4.182 1.440 -5.916 1.00 0.00 C ATOM 459 C TYR A 29 -4.838 0.206 -5.269 1.00 0.00 C ATOM 460 O TYR A 29 -4.207 -0.482 -4.468 1.00 0.00 O ATOM 461 CB TYR A 29 -3.418 1.052 -7.202 1.00 0.00 C ATOM 462 CG TYR A 29 -2.545 -0.174 -7.000 1.00 0.00 C ATOM 463 CD1 TYR A 29 -1.265 -0.052 -6.442 1.00 0.00 C ATOM 464 CD2 TYR A 29 -3.018 -1.432 -7.394 1.00 0.00 C ATOM 465 CE1 TYR A 29 -0.464 -1.188 -6.278 1.00 0.00 C ATOM 466 CE2 TYR A 29 -2.216 -2.566 -7.229 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.939 -2.444 -6.672 1.00 0.00 C ATOM 468 OH TYR A 29 -0.147 -3.563 -6.511 1.00 0.00 O ATOM 0 H TYR A 29 -2.486 1.547 -4.673 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.969 2.140 -6.198 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.132 0.860 -8.003 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.798 1.890 -7.521 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.897 0.917 -6.139 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.003 -1.527 -7.826 1.00 0.00 H new ATOM 0 HE1 TYR A 29 0.522 -1.095 -5.847 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -2.583 -3.536 -7.532 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.628 -4.353 -6.834 1.00 0.00 H new ATOM 478 N PRO A 30 -6.111 -0.084 -5.592 1.00 0.00 N ATOM 479 CA PRO A 30 -6.814 -1.238 -5.005 1.00 0.00 C ATOM 480 C PRO A 30 -6.469 -2.559 -5.688 1.00 0.00 C ATOM 481 O PRO A 30 -6.043 -2.588 -6.843 1.00 0.00 O ATOM 482 CB PRO A 30 -8.278 -0.879 -5.231 1.00 0.00 C ATOM 483 CG PRO A 30 -8.323 0.092 -6.405 1.00 0.00 C ATOM 484 CD PRO A 30 -6.925 0.699 -6.553 1.00 0.00 C ATOM 0 HA PRO A 30 -6.544 -1.399 -3.961 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.865 -1.772 -5.446 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.706 -0.424 -4.338 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.616 -0.425 -7.319 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.063 0.872 -6.229 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.550 0.601 -7.572 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.920 1.762 -6.312 1.00 0.00 H new ATOM 492 N THR A 31 -6.661 -3.650 -4.955 1.00 0.00 N ATOM 493 CA THR A 31 -6.373 -4.981 -5.483 1.00 0.00 C ATOM 494 C THR A 31 -7.532 -5.470 -6.347 1.00 0.00 C ATOM 495 O THR A 31 -8.500 -4.748 -6.581 1.00 0.00 O ATOM 496 CB THR A 31 -6.155 -5.969 -4.333 1.00 0.00 C ATOM 497 OG1 THR A 31 -6.880 -5.528 -3.193 1.00 0.00 O ATOM 498 CG2 THR A 31 -4.664 -6.044 -3.996 1.00 0.00 C ATOM 0 H THR A 31 -7.013 -3.641 -3.998 1.00 0.00 H new ATOM 0 HA THR A 31 -5.469 -4.921 -6.089 1.00 0.00 H new ATOM 0 HB THR A 31 -6.506 -6.958 -4.629 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.386 -4.807 -2.750 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.511 -6.747 -3.178 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.109 -6.380 -4.872 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.308 -5.058 -3.698 1.00 0.00 H new ATOM 506 N SER A 32 -7.422 -6.710 -6.816 1.00 0.00 N ATOM 507 CA SER A 32 -8.469 -7.294 -7.651 1.00 0.00 C ATOM 508 C SER A 32 -9.507 -8.000 -6.784 1.00 0.00 C ATOM 509 O SER A 32 -9.315 -8.173 -5.580 1.00 0.00 O ATOM 510 CB SER A 32 -7.869 -8.299 -8.635 1.00 0.00 C ATOM 511 OG SER A 32 -8.584 -8.238 -9.862 1.00 0.00 O ATOM 0 H SER A 32 -6.628 -7.324 -6.635 1.00 0.00 H new ATOM 0 HA SER A 32 -8.949 -6.488 -8.206 1.00 0.00 H new ATOM 0 HB2 SER A 32 -6.815 -8.076 -8.803 1.00 0.00 H new ATOM 0 HB3 SER A 32 -7.920 -9.306 -8.221 1.00 0.00 H new ATOM 0 HG SER A 32 -8.077 -8.703 -10.560 1.00 0.00 H new ATOM 517 N GLN A 33 -10.609 -8.403 -7.408 1.00 0.00 N ATOM 518 CA GLN A 33 -11.676 -9.088 -6.682 1.00 0.00 C ATOM 519 C GLN A 33 -11.575 -10.601 -6.874 1.00 0.00 C ATOM 520 O GLN A 33 -12.579 -11.311 -6.833 1.00 0.00 O ATOM 521 CB GLN A 33 -13.045 -8.612 -7.173 1.00 0.00 C ATOM 522 CG GLN A 33 -13.510 -7.429 -6.323 1.00 0.00 C ATOM 523 CD GLN A 33 -14.398 -6.517 -7.161 1.00 0.00 C ATOM 524 OE1 GLN A 33 -13.912 -5.794 -8.032 1.00 0.00 O ATOM 525 NE2 GLN A 33 -15.686 -6.506 -6.950 1.00 0.00 N ATOM 0 H GLN A 33 -10.787 -8.270 -8.403 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.566 -8.852 -5.623 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.985 -8.319 -8.221 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.768 -9.425 -7.110 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.058 -7.787 -5.452 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.649 -6.874 -5.952 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -16.090 -7.104 -6.229 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -16.289 -5.899 -7.506 1.00 0.00 H new ATOM 534 N LEU A 34 -10.353 -11.086 -7.082 1.00 0.00 N ATOM 535 CA LEU A 34 -10.136 -12.516 -7.277 1.00 0.00 C ATOM 536 C LEU A 34 -9.088 -13.033 -6.296 1.00 0.00 C ATOM 537 O LEU A 34 -8.316 -13.939 -6.608 1.00 0.00 O ATOM 538 CB LEU A 34 -9.664 -12.806 -8.708 1.00 0.00 C ATOM 539 CG LEU A 34 -10.413 -12.068 -9.829 1.00 0.00 C ATOM 540 CD1 LEU A 34 -11.927 -12.160 -9.606 1.00 0.00 C ATOM 541 CD2 LEU A 34 -9.986 -10.597 -9.850 1.00 0.00 C ATOM 0 H LEU A 34 -9.507 -10.517 -7.120 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.085 -13.023 -7.102 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.606 -12.554 -8.778 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.748 -13.878 -8.887 1.00 0.00 H new ATOM 0 HG LEU A 34 -10.168 -12.534 -10.783 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.445 -11.633 -10.407 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -12.231 -13.207 -9.604 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -12.182 -11.706 -8.649 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -10.518 -10.075 -10.645 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -10.223 -10.136 -8.891 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.913 -10.532 -10.028 1.00 0.00 H new ATOM 553 N CYS A 35 -9.070 -12.444 -5.103 1.00 0.00 N ATOM 554 CA CYS A 35 -8.109 -12.852 -4.078 1.00 0.00 C ATOM 555 C CYS A 35 -8.844 -13.267 -2.807 1.00 0.00 C ATOM 556 O CYS A 35 -9.996 -12.890 -2.589 1.00 0.00 O ATOM 557 CB CYS A 35 -7.144 -11.706 -3.736 1.00 0.00 C ATOM 558 SG CYS A 35 -6.491 -10.953 -5.251 1.00 0.00 S ATOM 0 H CYS A 35 -9.700 -11.692 -4.823 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.539 -13.692 -4.474 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.661 -10.952 -3.142 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.323 -12.084 -3.127 1.00 0.00 H new ATOM 563 N SER A 36 -8.166 -14.044 -1.967 1.00 0.00 N ATOM 564 CA SER A 36 -8.766 -14.501 -0.716 1.00 0.00 C ATOM 565 C SER A 36 -9.079 -13.310 0.183 1.00 0.00 C ATOM 566 O SER A 36 -10.220 -13.105 0.598 1.00 0.00 O ATOM 567 CB SER A 36 -7.817 -15.446 0.021 1.00 0.00 C ATOM 568 OG SER A 36 -8.505 -16.046 1.112 1.00 0.00 O ATOM 0 H SER A 36 -7.212 -14.368 -2.126 1.00 0.00 H new ATOM 0 HA SER A 36 -9.687 -15.032 -0.956 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.450 -16.214 -0.659 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.947 -14.898 0.382 1.00 0.00 H new ATOM 0 HG SER A 36 -7.900 -16.654 1.586 1.00 0.00 H new ATOM 574 N LYS A 37 -8.049 -12.526 0.469 1.00 0.00 N ATOM 575 CA LYS A 37 -8.205 -11.343 1.312 1.00 0.00 C ATOM 576 C LYS A 37 -7.409 -10.173 0.720 1.00 0.00 C ATOM 577 O LYS A 37 -6.344 -9.817 1.227 1.00 0.00 O ATOM 578 CB LYS A 37 -7.720 -11.625 2.737 1.00 0.00 C ATOM 579 CG LYS A 37 -6.274 -12.129 2.700 1.00 0.00 C ATOM 580 CD LYS A 37 -6.023 -13.051 3.897 1.00 0.00 C ATOM 581 CE LYS A 37 -4.587 -12.866 4.395 1.00 0.00 C ATOM 582 NZ LYS A 37 -4.052 -14.176 4.863 1.00 0.00 N ATOM 0 H LYS A 37 -7.099 -12.684 0.133 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.263 -11.084 1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.784 -10.719 3.339 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.362 -12.368 3.210 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.088 -12.665 1.769 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.583 -11.286 2.726 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.728 -12.825 4.697 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.188 -14.089 3.610 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.961 -12.470 3.595 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.563 -12.140 5.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -3.077 -14.052 5.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.644 -14.536 5.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.061 -14.856 4.076 1.00 0.00 H new ATOM 596 N PRO A 38 -7.907 -9.565 -0.371 1.00 0.00 N ATOM 597 CA PRO A 38 -7.212 -8.442 -1.024 1.00 0.00 C ATOM 598 C PRO A 38 -7.481 -7.097 -0.349 1.00 0.00 C ATOM 599 O PRO A 38 -8.623 -6.753 -0.049 1.00 0.00 O ATOM 600 CB PRO A 38 -7.805 -8.467 -2.427 1.00 0.00 C ATOM 601 CG PRO A 38 -9.165 -9.149 -2.328 1.00 0.00 C ATOM 602 CD PRO A 38 -9.182 -9.950 -1.023 1.00 0.00 C ATOM 0 HA PRO A 38 -6.128 -8.548 -0.986 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.909 -7.455 -2.819 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -7.152 -9.008 -3.111 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.966 -8.410 -2.335 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.329 -9.805 -3.183 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -10.043 -9.695 -0.405 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.231 -11.023 -1.210 1.00 0.00 H new ATOM 610 N GLY A 39 -6.410 -6.340 -0.129 1.00 0.00 N ATOM 611 CA GLY A 39 -6.528 -5.026 0.496 1.00 0.00 C ATOM 612 C GLY A 39 -6.159 -3.934 -0.501 1.00 0.00 C ATOM 613 O GLY A 39 -6.858 -3.718 -1.491 1.00 0.00 O ATOM 0 H GLY A 39 -5.457 -6.611 -0.372 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.547 -4.875 0.852 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.875 -4.969 1.367 1.00 0.00 H new ATOM 617 N VAL A 40 -5.047 -3.252 -0.238 1.00 0.00 N ATOM 618 CA VAL A 40 -4.591 -2.188 -1.133 1.00 0.00 C ATOM 619 C VAL A 40 -3.080 -2.015 -1.026 1.00 0.00 C ATOM 620 O VAL A 40 -2.508 -2.064 0.063 1.00 0.00 O ATOM 621 CB VAL A 40 -5.261 -0.851 -0.791 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.914 0.188 -1.854 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.776 -1.028 -0.741 1.00 0.00 C ATOM 0 H VAL A 40 -4.452 -3.412 0.575 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.863 -2.477 -2.148 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.901 -0.515 0.181 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.392 1.136 -1.606 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.833 0.325 -1.889 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.268 -0.154 -2.826 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.246 -0.075 -0.498 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.134 -1.372 -1.711 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.031 -1.764 0.022 1.00 0.00 H new ATOM 633 N ILE A 41 -2.445 -1.798 -2.172 1.00 0.00 N ATOM 634 CA ILE A 41 -1.002 -1.601 -2.207 1.00 0.00 C ATOM 635 C ILE A 41 -0.693 -0.127 -2.478 1.00 0.00 C ATOM 636 O ILE A 41 -1.224 0.475 -3.411 1.00 0.00 O ATOM 637 CB ILE A 41 -0.373 -2.505 -3.286 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.371 -3.944 -2.775 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.076 -2.087 -3.596 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.756 -4.560 -2.972 1.00 0.00 C ATOM 0 H ILE A 41 -2.903 -1.754 -3.082 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.572 -1.874 -1.243 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.959 -2.412 -4.200 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.378 -4.529 -3.309 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.099 -3.965 -1.720 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.489 -2.745 -4.361 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.089 -1.059 -3.957 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.678 -2.161 -2.690 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.753 -5.587 -2.607 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.494 -3.980 -2.418 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.010 -4.553 -4.032 1.00 0.00 H new ATOM 652 N PHE A 42 0.177 0.439 -1.648 1.00 0.00 N ATOM 653 CA PHE A 42 0.561 1.838 -1.801 1.00 0.00 C ATOM 654 C PHE A 42 1.742 1.956 -2.756 1.00 0.00 C ATOM 655 O PHE A 42 2.386 0.964 -3.096 1.00 0.00 O ATOM 656 CB PHE A 42 0.951 2.437 -0.451 1.00 0.00 C ATOM 657 CG PHE A 42 -0.289 2.659 0.378 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.071 1.568 0.775 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.659 3.957 0.747 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.222 1.776 1.543 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.809 4.164 1.515 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.591 3.074 1.913 1.00 0.00 C ATOM 0 H PHE A 42 0.626 -0.044 -0.870 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.293 2.383 -2.204 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.636 1.769 0.071 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.477 3.380 -0.598 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.786 0.566 0.489 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.057 4.799 0.439 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.826 0.935 1.850 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.094 5.166 1.801 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.479 3.235 2.506 1.00 0.00 H new ATOM 672 N LEU A 43 2.018 3.183 -3.184 1.00 0.00 N ATOM 673 CA LEU A 43 3.126 3.429 -4.101 1.00 0.00 C ATOM 674 C LEU A 43 3.781 4.768 -3.787 1.00 0.00 C ATOM 675 O LEU A 43 3.293 5.822 -4.195 1.00 0.00 O ATOM 676 CB LEU A 43 2.634 3.453 -5.553 1.00 0.00 C ATOM 677 CG LEU A 43 1.501 2.479 -5.883 1.00 0.00 C ATOM 678 CD1 LEU A 43 0.743 2.979 -7.114 1.00 0.00 C ATOM 679 CD2 LEU A 43 2.086 1.095 -6.174 1.00 0.00 C ATOM 0 H LEU A 43 1.495 4.016 -2.914 1.00 0.00 H new ATOM 0 HA LEU A 43 3.848 2.622 -3.976 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.300 4.464 -5.788 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.478 3.236 -6.208 1.00 0.00 H new ATOM 0 HG LEU A 43 0.819 2.415 -5.035 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.065 2.286 -7.350 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.327 3.965 -6.909 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.426 3.042 -7.961 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.279 0.401 -6.409 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.768 1.159 -7.022 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.628 0.738 -5.299 1.00 0.00 H new ATOM 691 N THR A 44 4.894 4.722 -3.060 1.00 0.00 N ATOM 692 CA THR A 44 5.602 5.946 -2.705 1.00 0.00 C ATOM 693 C THR A 44 6.111 6.642 -3.962 1.00 0.00 C ATOM 694 O THR A 44 6.029 6.099 -5.064 1.00 0.00 O ATOM 695 CB THR A 44 6.793 5.632 -1.797 1.00 0.00 C ATOM 696 OG1 THR A 44 7.697 4.782 -2.488 1.00 0.00 O ATOM 697 CG2 THR A 44 6.304 4.937 -0.525 1.00 0.00 C ATOM 0 H THR A 44 5.319 3.864 -2.710 1.00 0.00 H new ATOM 0 HA THR A 44 4.906 6.599 -2.178 1.00 0.00 H new ATOM 0 HB THR A 44 7.298 6.559 -1.525 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.274 4.451 -3.308 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.155 4.715 0.119 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.610 5.591 0.003 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.797 4.009 -0.789 1.00 0.00 H new ATOM 705 N LYS A 45 6.640 7.849 -3.788 1.00 0.00 N ATOM 706 CA LYS A 45 7.163 8.607 -4.920 1.00 0.00 C ATOM 707 C LYS A 45 8.336 7.866 -5.552 1.00 0.00 C ATOM 708 O LYS A 45 8.322 7.544 -6.740 1.00 0.00 O ATOM 709 CB LYS A 45 7.633 9.992 -4.468 1.00 0.00 C ATOM 710 CG LYS A 45 6.477 10.727 -3.785 1.00 0.00 C ATOM 711 CD LYS A 45 7.037 11.751 -2.797 1.00 0.00 C ATOM 712 CE LYS A 45 7.583 12.957 -3.564 1.00 0.00 C ATOM 713 NZ LYS A 45 8.682 13.589 -2.781 1.00 0.00 N ATOM 0 H LYS A 45 6.718 8.319 -2.886 1.00 0.00 H new ATOM 0 HA LYS A 45 6.363 8.719 -5.652 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.473 9.896 -3.780 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.986 10.565 -5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.858 11.226 -4.531 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.837 10.015 -3.264 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.257 12.069 -2.106 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.828 11.299 -2.198 1.00 0.00 H new ATOM 0 HE2 LYS A 45 7.952 12.643 -4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 45 6.786 13.680 -3.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.053 14.409 -3.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 8.316 13.902 -1.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 9.445 12.898 -2.634 1.00 0.00 H new ATOM 727 N ARG A 46 9.353 7.602 -4.738 1.00 0.00 N ATOM 728 CA ARG A 46 10.541 6.897 -5.217 1.00 0.00 C ATOM 729 C ARG A 46 10.911 5.720 -4.305 1.00 0.00 C ATOM 730 O ARG A 46 11.908 5.038 -4.541 1.00 0.00 O ATOM 731 CB ARG A 46 11.727 7.856 -5.269 1.00 0.00 C ATOM 732 CG ARG A 46 12.891 7.193 -6.007 1.00 0.00 C ATOM 733 CD ARG A 46 13.813 8.270 -6.582 1.00 0.00 C ATOM 734 NE ARG A 46 14.824 7.672 -7.456 1.00 0.00 N ATOM 735 CZ ARG A 46 15.871 6.987 -6.972 1.00 0.00 C ATOM 736 NH1 ARG A 46 16.037 6.821 -5.682 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.740 6.477 -7.800 1.00 0.00 N ATOM 0 H ARG A 46 9.381 7.862 -3.752 1.00 0.00 H new ATOM 0 HA ARG A 46 10.311 6.513 -6.211 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.440 8.778 -5.775 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.032 8.129 -4.259 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.447 6.549 -5.326 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.513 6.558 -6.808 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.226 8.998 -7.142 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.300 8.810 -5.770 1.00 0.00 H new ATOM 0 HE ARG A 46 14.729 7.780 -8.466 1.00 0.00 H new ATOM 0 HH11 ARG A 46 15.363 7.216 -5.026 1.00 0.00 H new ATOM 0 HH12 ARG A 46 16.840 6.297 -5.334 1.00 0.00 H new ATOM 0 HH21 ARG A 46 16.620 6.601 -8.805 1.00 0.00 H new ATOM 0 HH22 ARG A 46 17.540 5.954 -7.442 1.00 0.00 H new ATOM 751 N GLY A 47 10.116 5.486 -3.259 1.00 0.00 N ATOM 752 CA GLY A 47 10.400 4.394 -2.336 1.00 0.00 C ATOM 753 C GLY A 47 10.021 3.050 -2.944 1.00 0.00 C ATOM 754 O GLY A 47 10.662 2.570 -3.880 1.00 0.00 O ATOM 0 H GLY A 47 9.283 6.031 -3.035 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.460 4.395 -2.081 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.849 4.545 -1.408 1.00 0.00 H new ATOM 758 N ARG A 48 8.974 2.445 -2.394 1.00 0.00 N ATOM 759 CA ARG A 48 8.515 1.144 -2.880 1.00 0.00 C ATOM 760 C ARG A 48 7.018 0.974 -2.629 1.00 0.00 C ATOM 761 O ARG A 48 6.343 1.892 -2.163 1.00 0.00 O ATOM 762 CB ARG A 48 9.276 0.017 -2.175 1.00 0.00 C ATOM 763 CG ARG A 48 10.478 -0.403 -3.025 1.00 0.00 C ATOM 764 CD ARG A 48 11.309 -1.435 -2.261 1.00 0.00 C ATOM 765 NE ARG A 48 10.469 -2.546 -1.810 1.00 0.00 N ATOM 766 CZ ARG A 48 10.863 -3.393 -0.848 1.00 0.00 C ATOM 767 NH1 ARG A 48 12.029 -3.262 -0.262 1.00 0.00 N ATOM 768 NH2 ARG A 48 10.070 -4.365 -0.487 1.00 0.00 N ATOM 0 H ARG A 48 8.431 2.827 -1.620 1.00 0.00 H new ATOM 0 HA ARG A 48 8.705 1.096 -3.952 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.611 0.350 -1.193 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.616 -0.836 -2.014 1.00 0.00 H new ATOM 0 HG2 ARG A 48 10.138 -0.823 -3.972 1.00 0.00 H new ATOM 0 HG3 ARG A 48 11.090 0.467 -3.264 1.00 0.00 H new ATOM 0 HD2 ARG A 48 12.107 -1.812 -2.901 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.786 -0.962 -1.403 1.00 0.00 H new ATOM 0 HE ARG A 48 9.555 -2.680 -2.241 1.00 0.00 H new ATOM 0 HH11 ARG A 48 12.655 -2.505 -0.536 1.00 0.00 H new ATOM 0 HH12 ARG A 48 12.310 -3.917 0.468 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.161 -4.475 -0.936 1.00 0.00 H new ATOM 0 HH22 ARG A 48 10.360 -5.015 0.244 1.00 0.00 H new ATOM 782 N GLN A 49 6.513 -0.220 -2.934 1.00 0.00 N ATOM 783 CA GLN A 49 5.100 -0.515 -2.727 1.00 0.00 C ATOM 784 C GLN A 49 4.883 -1.076 -1.325 1.00 0.00 C ATOM 785 O GLN A 49 5.831 -1.485 -0.655 1.00 0.00 O ATOM 786 CB GLN A 49 4.613 -1.536 -3.756 1.00 0.00 C ATOM 787 CG GLN A 49 4.243 -0.819 -5.056 1.00 0.00 C ATOM 788 CD GLN A 49 5.421 -0.874 -6.024 1.00 0.00 C ATOM 789 OE1 GLN A 49 6.460 -0.260 -5.784 1.00 0.00 O ATOM 790 NE2 GLN A 49 5.320 -1.583 -7.116 1.00 0.00 N ATOM 0 H GLN A 49 7.057 -0.991 -3.322 1.00 0.00 H new ATOM 0 HA GLN A 49 4.536 0.410 -2.843 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.391 -2.276 -3.946 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.749 -2.075 -3.368 1.00 0.00 H new ATOM 0 HG2 GLN A 49 3.368 -1.288 -5.505 1.00 0.00 H new ATOM 0 HG3 GLN A 49 3.978 0.218 -4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 49 4.459 -2.092 -7.316 1.00 0.00 H new ATOM 0 HE22 GLN A 49 6.102 -1.628 -7.769 1.00 0.00 H new ATOM 799 N VAL A 50 3.628 -1.085 -0.882 1.00 0.00 N ATOM 800 CA VAL A 50 3.312 -1.594 0.453 1.00 0.00 C ATOM 801 C VAL A 50 1.872 -2.099 0.517 1.00 0.00 C ATOM 802 O VAL A 50 0.926 -1.356 0.262 1.00 0.00 O ATOM 803 CB VAL A 50 3.502 -0.484 1.500 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.111 -0.980 2.899 1.00 0.00 C ATOM 805 CG2 VAL A 50 4.969 -0.059 1.525 1.00 0.00 C ATOM 0 H VAL A 50 2.825 -0.752 -1.416 1.00 0.00 H new ATOM 0 HA VAL A 50 3.988 -2.422 0.665 1.00 0.00 H new ATOM 0 HB VAL A 50 2.864 0.357 1.229 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.254 -0.177 3.623 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.065 -1.285 2.898 1.00 0.00 H new ATOM 0 HG13 VAL A 50 3.737 -1.830 3.172 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.107 0.728 2.266 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.592 -0.915 1.784 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.257 0.314 0.542 1.00 0.00 H new ATOM 815 N CYS A 51 1.724 -3.362 0.903 1.00 0.00 N ATOM 816 CA CYS A 51 0.401 -3.956 1.046 1.00 0.00 C ATOM 817 C CYS A 51 -0.195 -3.521 2.378 1.00 0.00 C ATOM 818 O CYS A 51 0.315 -3.877 3.441 1.00 0.00 O ATOM 819 CB CYS A 51 0.490 -5.482 1.016 1.00 0.00 C ATOM 820 SG CYS A 51 1.125 -6.022 -0.590 1.00 0.00 S ATOM 0 H CYS A 51 2.498 -3.990 1.121 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.227 -3.623 0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.144 -5.834 1.814 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.493 -5.917 1.195 1.00 0.00 H new ATOM 825 N ALA A 52 -1.270 -2.739 2.321 1.00 0.00 N ATOM 826 CA ALA A 52 -1.898 -2.262 3.549 1.00 0.00 C ATOM 827 C ALA A 52 -3.416 -2.348 3.455 1.00 0.00 C ATOM 828 O ALA A 52 -4.012 -2.030 2.426 1.00 0.00 O ATOM 829 CB ALA A 52 -1.499 -0.811 3.820 1.00 0.00 C ATOM 0 H ALA A 52 -1.716 -2.428 1.458 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.555 -2.898 4.365 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.975 -0.468 4.739 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.416 -0.745 3.926 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.821 -0.184 2.989 1.00 0.00 H new ATOM 835 N ASP A 53 -4.033 -2.768 4.554 1.00 0.00 N ATOM 836 CA ASP A 53 -5.485 -2.881 4.604 1.00 0.00 C ATOM 837 C ASP A 53 -6.078 -1.597 5.173 1.00 0.00 C ATOM 838 O ASP A 53 -5.633 -1.097 6.206 1.00 0.00 O ATOM 839 CB ASP A 53 -5.906 -4.059 5.485 1.00 0.00 C ATOM 840 CG ASP A 53 -6.043 -5.313 4.627 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.476 -5.188 3.494 1.00 0.00 O ATOM 842 OD2 ASP A 53 -5.712 -6.380 5.117 1.00 0.00 O ATOM 0 H ASP A 53 -3.555 -3.034 5.415 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.853 -3.047 3.591 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.168 -4.222 6.270 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.852 -3.838 5.978 1.00 0.00 H new ATOM 847 N LYS A 54 -7.084 -1.062 4.487 1.00 0.00 N ATOM 848 CA LYS A 54 -7.729 0.175 4.931 1.00 0.00 C ATOM 849 C LYS A 54 -8.227 0.052 6.374 1.00 0.00 C ATOM 850 O LYS A 54 -8.387 1.054 7.073 1.00 0.00 O ATOM 851 CB LYS A 54 -8.912 0.517 4.023 1.00 0.00 C ATOM 852 CG LYS A 54 -9.889 -0.660 3.986 1.00 0.00 C ATOM 853 CD LYS A 54 -10.565 -0.720 2.614 1.00 0.00 C ATOM 854 CE LYS A 54 -9.753 -1.623 1.684 1.00 0.00 C ATOM 855 NZ LYS A 54 -10.665 -2.268 0.697 1.00 0.00 N ATOM 0 H LYS A 54 -7.469 -1.459 3.630 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.984 0.969 4.879 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.418 1.411 4.389 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -8.558 0.740 3.017 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.360 -1.592 4.183 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -10.640 -0.548 4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.581 -1.102 2.714 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.641 0.281 2.190 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -8.993 -1.039 1.165 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -9.230 -2.384 2.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -10.113 -2.882 0.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -11.375 -2.838 1.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -11.144 -1.535 0.136 1.00 0.00 H new ATOM 869 N SER A 55 -8.465 -1.184 6.815 1.00 0.00 N ATOM 870 CA SER A 55 -8.936 -1.420 8.180 1.00 0.00 C ATOM 871 C SER A 55 -7.960 -0.831 9.200 1.00 0.00 C ATOM 872 O SER A 55 -8.349 -0.454 10.305 1.00 0.00 O ATOM 873 CB SER A 55 -9.091 -2.920 8.438 1.00 0.00 C ATOM 874 OG SER A 55 -10.447 -3.294 8.232 1.00 0.00 O ATOM 0 H SER A 55 -8.341 -2.027 6.255 1.00 0.00 H new ATOM 0 HA SER A 55 -9.904 -0.931 8.290 1.00 0.00 H new ATOM 0 HB2 SER A 55 -8.440 -3.485 7.770 1.00 0.00 H new ATOM 0 HB3 SER A 55 -8.787 -3.159 9.457 1.00 0.00 H new ATOM 0 HG SER A 55 -10.550 -4.255 8.395 1.00 0.00 H new ATOM 880 N LYS A 56 -6.687 -0.750 8.812 1.00 0.00 N ATOM 881 CA LYS A 56 -5.661 -0.201 9.697 1.00 0.00 C ATOM 882 C LYS A 56 -5.994 1.244 10.062 1.00 0.00 C ATOM 883 O LYS A 56 -7.054 1.760 9.703 1.00 0.00 O ATOM 884 CB LYS A 56 -4.291 -0.243 9.018 1.00 0.00 C ATOM 885 CG LYS A 56 -3.911 -1.696 8.725 1.00 0.00 C ATOM 886 CD LYS A 56 -2.396 -1.865 8.854 1.00 0.00 C ATOM 887 CE LYS A 56 -2.076 -3.302 9.267 1.00 0.00 C ATOM 888 NZ LYS A 56 -2.699 -4.249 8.298 1.00 0.00 N ATOM 0 H LYS A 56 -6.345 -1.054 7.901 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.634 -0.808 10.602 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.314 0.332 8.092 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.541 0.218 9.660 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.422 -2.363 9.419 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -4.234 -1.972 7.721 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.911 -1.631 7.906 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -2.003 -1.167 9.593 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.997 -3.452 9.295 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -2.451 -3.495 10.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -2.259 -5.186 8.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -3.718 -4.323 8.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.554 -3.899 7.329 1.00 0.00 H new ATOM 902 N ASP A 57 -5.085 1.891 10.785 1.00 0.00 N ATOM 903 CA ASP A 57 -5.302 3.275 11.197 1.00 0.00 C ATOM 904 C ASP A 57 -4.534 4.237 10.296 1.00 0.00 C ATOM 905 O ASP A 57 -5.120 5.121 9.671 1.00 0.00 O ATOM 906 CB ASP A 57 -4.846 3.478 12.644 1.00 0.00 C ATOM 907 CG ASP A 57 -5.917 2.953 13.593 1.00 0.00 C ATOM 908 OD1 ASP A 57 -6.450 1.888 13.323 1.00 0.00 O ATOM 909 OD2 ASP A 57 -6.189 3.622 14.576 1.00 0.00 O ATOM 0 H ASP A 57 -4.202 1.486 11.095 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.369 3.482 11.116 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.905 2.956 12.816 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.663 4.536 12.834 1.00 0.00 H new ATOM 914 N TRP A 58 -3.216 4.066 10.245 1.00 0.00 N ATOM 915 CA TRP A 58 -2.383 4.942 9.424 1.00 0.00 C ATOM 916 C TRP A 58 -2.740 4.813 7.947 1.00 0.00 C ATOM 917 O TRP A 58 -2.602 5.766 7.180 1.00 0.00 O ATOM 918 CB TRP A 58 -0.891 4.644 9.622 1.00 0.00 C ATOM 919 CG TRP A 58 -0.574 3.209 9.316 1.00 0.00 C ATOM 920 CD1 TRP A 58 -0.718 2.177 10.180 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.026 2.639 8.090 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.299 1.013 9.562 1.00 0.00 N ATOM 923 CE2 TRP A 58 0.136 1.244 8.272 1.00 0.00 C ATOM 924 CE3 TRP A 58 0.339 3.192 6.851 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.647 0.428 7.256 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.853 2.375 5.832 1.00 0.00 C ATOM 927 CH2 TRP A 58 1.006 0.999 6.034 1.00 0.00 C ATOM 0 H TRP A 58 -2.708 3.342 10.753 1.00 0.00 H new ATOM 0 HA TRP A 58 -2.579 5.964 9.747 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.300 5.294 8.977 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -0.606 4.870 10.650 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.098 2.251 11.188 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.310 0.095 10.006 1.00 0.00 H new ATOM 0 HE3 TRP A 58 0.223 4.252 6.682 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.762 -0.634 7.416 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 1.133 2.812 4.885 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.402 0.378 5.244 1.00 0.00 H new ATOM 938 N VAL A 59 -3.211 3.634 7.556 1.00 0.00 N ATOM 939 CA VAL A 59 -3.595 3.412 6.165 1.00 0.00 C ATOM 940 C VAL A 59 -4.902 4.139 5.859 1.00 0.00 C ATOM 941 O VAL A 59 -5.124 4.600 4.741 1.00 0.00 O ATOM 942 CB VAL A 59 -3.763 1.915 5.891 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.032 1.685 4.401 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.478 1.190 6.287 1.00 0.00 C ATOM 0 H VAL A 59 -3.335 2.829 8.170 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.807 3.804 5.522 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.603 1.532 6.471 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.150 0.618 4.213 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.943 2.208 4.111 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.194 2.065 3.817 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.589 0.123 6.095 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.645 1.580 5.701 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.282 1.350 7.347 1.00 0.00 H new ATOM 954 N LYS A 60 -5.760 4.241 6.870 1.00 0.00 N ATOM 955 CA LYS A 60 -7.041 4.919 6.701 1.00 0.00 C ATOM 956 C LYS A 60 -6.822 6.403 6.422 1.00 0.00 C ATOM 957 O LYS A 60 -7.443 6.982 5.530 1.00 0.00 O ATOM 958 CB LYS A 60 -7.895 4.770 7.963 1.00 0.00 C ATOM 959 CG LYS A 60 -9.358 5.069 7.628 1.00 0.00 C ATOM 960 CD LYS A 60 -10.267 4.361 8.633 1.00 0.00 C ATOM 961 CE LYS A 60 -11.730 4.639 8.284 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.158 5.917 8.923 1.00 0.00 N ATOM 0 H LYS A 60 -5.595 3.868 7.805 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.558 4.461 5.857 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -7.801 3.760 8.361 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.541 5.452 8.737 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.536 6.144 7.655 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.586 4.734 6.616 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.076 3.288 8.618 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.051 4.709 9.643 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.852 4.702 7.203 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.360 3.819 8.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.153 6.107 8.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -12.056 5.840 9.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -11.564 6.696 8.573 1.00 0.00 H new ATOM 976 N LYS A 61 -5.927 7.012 7.196 1.00 0.00 N ATOM 977 CA LYS A 61 -5.626 8.432 7.027 1.00 0.00 C ATOM 978 C LYS A 61 -5.069 8.697 5.633 1.00 0.00 C ATOM 979 O LYS A 61 -5.446 9.665 4.973 1.00 0.00 O ATOM 980 CB LYS A 61 -4.607 8.894 8.069 1.00 0.00 C ATOM 981 CG LYS A 61 -4.788 10.389 8.335 1.00 0.00 C ATOM 982 CD LYS A 61 -4.108 10.761 9.654 1.00 0.00 C ATOM 983 CE LYS A 61 -2.642 11.112 9.392 1.00 0.00 C ATOM 984 NZ LYS A 61 -1.823 9.866 9.413 1.00 0.00 N ATOM 0 H LYS A 61 -5.402 6.551 7.939 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.554 8.989 7.159 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -4.737 8.331 8.994 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.595 8.697 7.715 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.360 10.969 7.517 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.849 10.635 8.379 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.619 11.607 10.113 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -4.174 9.930 10.356 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -2.543 11.609 8.427 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -2.283 11.809 10.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -1.093 9.943 10.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -2.436 9.051 9.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -1.368 9.734 8.487 1.00 0.00 H new ATOM 998 N LEU A 62 -4.171 7.822 5.188 1.00 0.00 N ATOM 999 CA LEU A 62 -3.574 7.969 3.862 1.00 0.00 C ATOM 1000 C LEU A 62 -4.652 7.888 2.792 1.00 0.00 C ATOM 1001 O LEU A 62 -4.666 8.663 1.839 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.553 6.867 3.603 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.338 6.867 4.533 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.819 5.436 4.690 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.239 7.745 3.932 1.00 0.00 C ATOM 0 H LEU A 62 -3.844 7.014 5.717 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.079 8.939 3.825 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.055 5.903 3.688 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.202 6.954 2.575 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.624 7.259 5.509 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.047 5.434 5.352 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.603 4.809 5.115 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.531 5.044 3.714 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.628 7.746 4.593 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.049 7.351 2.957 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.609 8.764 3.817 1.00 0.00 H new ATOM 1017 N MET A 63 -5.559 6.931 2.966 1.00 0.00 N ATOM 1018 CA MET A 63 -6.657 6.733 2.016 1.00 0.00 C ATOM 1019 C MET A 63 -7.418 8.037 1.785 1.00 0.00 C ATOM 1020 O MET A 63 -7.870 8.324 0.677 1.00 0.00 O ATOM 1021 CB MET A 63 -7.634 5.680 2.542 1.00 0.00 C ATOM 1022 CG MET A 63 -7.073 4.280 2.270 1.00 0.00 C ATOM 1023 SD MET A 63 -8.429 3.140 1.893 1.00 0.00 S ATOM 1024 CE MET A 63 -7.768 2.513 0.329 1.00 0.00 C ATOM 0 H MET A 63 -5.558 6.281 3.752 1.00 0.00 H new ATOM 0 HA MET A 63 -6.223 6.397 1.074 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.793 5.818 3.611 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.604 5.795 2.058 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.372 4.315 1.436 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.518 3.925 3.138 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.585 2.137 -0.287 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.257 3.318 -0.199 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.063 1.706 0.529 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.549 8.824 2.849 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.252 10.101 2.758 1.00 0.00 C ATOM 1036 C GLN A 64 -7.295 11.211 2.328 1.00 0.00 C ATOM 1037 O GLN A 64 -7.695 12.179 1.681 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.870 10.470 4.108 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.107 11.342 3.882 1.00 0.00 C ATOM 1040 CD GLN A 64 -11.034 11.231 5.087 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -12.243 11.055 4.934 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -10.535 11.325 6.289 1.00 0.00 N ATOM 0 H GLN A 64 -7.182 8.604 3.775 1.00 0.00 H new ATOM 0 HA GLN A 64 -9.042 9.996 2.014 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -9.143 9.567 4.654 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -8.142 11.004 4.719 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -9.811 12.380 3.732 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -10.628 11.026 2.978 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -9.533 11.471 6.415 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.147 11.253 7.102 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.025 11.064 2.702 1.00 0.00 N ATOM 1052 CA GLN A 65 -5.017 12.062 2.359 1.00 0.00 C ATOM 1053 C GLN A 65 -4.654 11.982 0.877 1.00 0.00 C ATOM 1054 O GLN A 65 -4.394 12.998 0.233 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.752 11.848 3.193 1.00 0.00 C ATOM 1056 CG GLN A 65 -3.900 12.562 4.539 1.00 0.00 C ATOM 1057 CD GLN A 65 -2.552 13.132 4.967 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.198 14.251 4.595 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -1.770 12.422 5.734 1.00 0.00 N ATOM 0 H GLN A 65 -5.673 10.271 3.238 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.436 13.045 2.572 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.584 10.783 3.351 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.883 12.232 2.659 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -4.636 13.362 4.458 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -4.268 11.866 5.293 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -2.063 11.495 6.042 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -0.866 12.794 6.025 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.638 10.764 0.346 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.305 10.563 -1.060 1.00 0.00 C ATOM 1070 C LEU A 66 -5.564 10.231 -1.862 1.00 0.00 C ATOM 1071 O LEU A 66 -6.529 9.699 -1.312 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.301 9.425 -1.215 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.876 9.747 -0.753 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.406 11.074 -1.359 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -1.847 9.846 0.774 1.00 0.00 C ATOM 0 H LEU A 66 -4.849 9.909 0.861 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.865 11.486 -1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.662 8.564 -0.653 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.268 9.131 -2.264 1.00 0.00 H new ATOM 0 HG LEU A 66 -1.209 8.952 -1.085 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.392 11.289 -1.022 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -1.419 11.002 -2.447 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.072 11.876 -1.040 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -0.834 10.075 1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -2.523 10.637 1.100 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -2.164 8.897 1.206 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.580 10.533 -3.170 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.751 10.241 -4.012 1.00 0.00 C ATOM 1089 C PRO A 67 -6.814 8.768 -4.420 1.00 0.00 C ATOM 1090 O PRO A 67 -7.567 7.993 -3.838 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.532 11.161 -5.210 1.00 0.00 C ATOM 1092 CG PRO A 67 -5.038 11.462 -5.276 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.452 11.170 -3.890 1.00 0.00 C ATOM 0 HA PRO A 67 -7.701 10.412 -3.505 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.870 10.683 -6.130 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.106 12.081 -5.099 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.555 10.846 -6.035 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.868 12.502 -5.554 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.588 10.508 -3.950 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.121 12.082 -3.393 1.00 0.00 H new ATOM 1101 N VAL A 68 -6.007 8.391 -5.419 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.959 7.006 -5.903 1.00 0.00 C ATOM 1103 C VAL A 68 -5.090 6.958 -7.169 1.00 0.00 C ATOM 1104 O VAL A 68 -4.811 7.986 -7.787 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.405 6.457 -6.160 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.516 5.640 -7.461 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.824 5.555 -4.986 1.00 0.00 C ATOM 0 H VAL A 68 -5.377 9.027 -5.909 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.512 6.360 -5.147 1.00 0.00 H new ATOM 0 HB VAL A 68 -8.059 7.324 -6.253 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.540 5.287 -7.583 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.245 6.268 -8.309 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.841 4.785 -7.413 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.829 5.172 -5.162 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.127 4.721 -4.901 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.813 6.132 -4.062 1.00 0.00 H new ATOM 1117 N THR A 69 -4.671 5.752 -7.542 1.00 0.00 N ATOM 1118 CA THR A 69 -3.841 5.579 -8.731 1.00 0.00 C ATOM 1119 C THR A 69 -4.198 4.279 -9.447 1.00 0.00 C ATOM 1120 O THR A 69 -3.885 3.187 -8.973 1.00 0.00 O ATOM 1121 CB THR A 69 -2.358 5.552 -8.351 1.00 0.00 C ATOM 1122 OG1 THR A 69 -1.579 5.286 -9.510 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.111 4.460 -7.308 1.00 0.00 C ATOM 0 H THR A 69 -4.889 4.889 -7.045 1.00 0.00 H new ATOM 0 HA THR A 69 -4.028 6.422 -9.397 1.00 0.00 H new ATOM 0 HB THR A 69 -2.075 6.518 -7.933 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.629 5.270 -9.269 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.054 4.445 -7.041 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.707 4.665 -6.419 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.395 3.492 -7.721 1.00 0.00 H new