USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 443 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 THR OG1 : rot 136:sc= 0.941 USER MOD Set 1.2: A 33 CYS SG : rot 179:sc= 0.801 USER MOD Set 1.3: A 35 HIS : no HD1:sc= -0.422 X(o=-2,f=-2.2) USER MOD Set 1.4: A 52 CYS SG : rot 60:sc= -1.7! USER MOD Set 1.5: A 55 CYS SG : rot -55:sc= -1.65 USER MOD Set 2.1: A 18 CYS SG : rot 41:sc= 1.8 USER MOD Set 2.2: A 21 CYS SG : rot -50:sc= -0.501 USER MOD Set 2.3: A 38 CYS SG : rot 90:sc= -0.135 USER MOD Set 2.4: A 41 CYS SG : rot 159:sc= -0.32 USER MOD Single : A 23 GLN : amide:sc= -2.51! C(o=-2.5!,f=-3.1!) USER MOD Single : A 26 GLN : amide:sc= -0.0263 K(o=-0.026,f=-1) USER MOD Single : A 27 ASN : amide:sc= -0.732 K(o=-0.73,f=-1.6) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.0338 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HE2:sc= -6.21! C(o=-6.2!,f=-6.9!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0834 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= -0.502 K(o=-0.5,f=0) USER MOD Single : A 59 THR OG1 : rot -60:sc= 0.0641 USER MOD Single : A 64 ASN : amide:sc= 0.0908 X(o=0.091,f=0) USER MOD Single : A 67 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0767) USER MOD Single : A 70 MET CE :methyl 149:sc= -1.46 (180deg=-2.58!) USER MOD ----------------------------------------------------------------- ATOM 144 N ILE A 14 -2.016 -11.636 4.377 1.00 0.00 N ATOM 145 CA ILE A 14 -2.328 -10.215 4.277 1.00 0.00 C ATOM 146 C ILE A 14 -2.959 -9.699 5.566 1.00 0.00 C ATOM 147 O ILE A 14 -3.849 -10.324 6.145 1.00 0.00 O ATOM 148 CB ILE A 14 -3.282 -9.930 3.102 1.00 0.00 C ATOM 149 CG1 ILE A 14 -2.637 -10.349 1.780 1.00 0.00 C ATOM 150 CG2 ILE A 14 -3.657 -8.456 3.071 1.00 0.00 C ATOM 151 CD1 ILE A 14 -3.622 -10.467 0.638 1.00 0.00 C ATOM 0 HA ILE A 14 -1.385 -9.696 4.103 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.192 -10.514 3.241 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.869 -9.623 1.513 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.136 -11.307 1.917 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.332 -8.270 2.235 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -4.152 -8.187 4.004 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.756 -7.854 2.951 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.095 -10.767 -0.268 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.376 -11.215 0.884 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.106 -9.504 0.474 1.00 0.00 H new ATOM 163 N PRO A 15 -2.490 -8.531 6.028 1.00 0.00 N ATOM 164 CA PRO A 15 -2.995 -7.903 7.252 1.00 0.00 C ATOM 165 C PRO A 15 -4.419 -7.380 7.090 1.00 0.00 C ATOM 166 O PRO A 15 -4.870 -7.113 5.976 1.00 0.00 O ATOM 167 CB PRO A 15 -2.023 -6.744 7.484 1.00 0.00 C ATOM 168 CG PRO A 15 -1.484 -6.425 6.132 1.00 0.00 C ATOM 169 CD PRO A 15 -1.430 -7.732 5.389 1.00 0.00 C ATOM 0 HA PRO A 15 -3.044 -8.608 8.082 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.530 -5.884 7.921 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -1.226 -7.027 8.171 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -2.123 -5.709 5.616 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.494 -5.975 6.203 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.616 -7.597 4.324 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.454 -8.209 5.485 1.00 0.00 H new ATOM 177 N PHE A 16 -5.121 -7.235 8.209 1.00 0.00 N ATOM 178 CA PHE A 16 -6.494 -6.744 8.191 1.00 0.00 C ATOM 179 C PHE A 16 -6.556 -5.284 8.630 1.00 0.00 C ATOM 180 O PHE A 16 -7.322 -4.491 8.082 1.00 0.00 O ATOM 181 CB PHE A 16 -7.377 -7.600 9.102 1.00 0.00 C ATOM 182 CG PHE A 16 -8.709 -6.976 9.405 1.00 0.00 C ATOM 183 CD1 PHE A 16 -9.717 -6.968 8.454 1.00 0.00 C ATOM 184 CD2 PHE A 16 -8.953 -6.398 10.640 1.00 0.00 C ATOM 185 CE1 PHE A 16 -10.944 -6.393 8.730 1.00 0.00 C ATOM 186 CE2 PHE A 16 -10.178 -5.822 10.922 1.00 0.00 C ATOM 187 CZ PHE A 16 -11.175 -5.821 9.966 1.00 0.00 C ATOM 0 H PHE A 16 -4.762 -7.450 9.139 1.00 0.00 H new ATOM 0 HA PHE A 16 -6.864 -6.814 7.168 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -7.538 -8.570 8.631 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -6.849 -7.783 10.038 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -9.542 -7.416 7.487 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -8.177 -6.397 11.391 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -11.721 -6.391 7.980 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -10.355 -5.374 11.888 1.00 0.00 H new ATOM 0 HZ PHE A 16 -12.133 -5.374 10.184 1.00 0.00 H new ATOM 197 N ARG A 17 -5.744 -4.936 9.623 1.00 0.00 N ATOM 198 CA ARG A 17 -5.706 -3.573 10.138 1.00 0.00 C ATOM 199 C ARG A 17 -4.268 -3.079 10.264 1.00 0.00 C ATOM 200 O ARG A 17 -3.324 -3.869 10.240 1.00 0.00 O ATOM 201 CB ARG A 17 -6.403 -3.500 11.498 1.00 0.00 C ATOM 202 CG ARG A 17 -5.560 -4.036 12.644 1.00 0.00 C ATOM 203 CD ARG A 17 -6.018 -3.477 13.982 1.00 0.00 C ATOM 204 NE ARG A 17 -7.143 -4.228 14.533 1.00 0.00 N ATOM 205 CZ ARG A 17 -7.008 -5.370 15.198 1.00 0.00 C ATOM 206 NH1 ARG A 17 -5.804 -5.889 15.394 1.00 0.00 N ATOM 207 NH2 ARG A 17 -8.080 -5.995 15.669 1.00 0.00 N ATOM 0 H ARG A 17 -5.103 -5.580 10.087 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.232 -2.930 9.433 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.667 -2.463 11.706 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -7.335 -4.063 11.450 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.620 -5.124 12.663 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.514 -3.778 12.479 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -5.187 -3.499 14.687 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.305 -2.433 13.859 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.083 -3.855 14.400 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.978 -5.411 15.034 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -5.704 -6.766 15.905 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.008 -5.598 15.520 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -7.976 -6.872 16.180 1.00 0.00 H new ATOM 221 N CYS A 18 -4.109 -1.766 10.398 1.00 0.00 N ATOM 222 CA CYS A 18 -2.787 -1.165 10.526 1.00 0.00 C ATOM 223 C CYS A 18 -2.066 -1.696 11.761 1.00 0.00 C ATOM 224 O CYS A 18 -2.688 -2.254 12.665 1.00 0.00 O ATOM 225 CB CYS A 18 -2.902 0.359 10.605 1.00 0.00 C ATOM 226 SG CYS A 18 -1.310 1.213 10.839 1.00 0.00 S ATOM 0 H CYS A 18 -4.880 -1.098 10.421 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.206 -1.434 9.644 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.368 0.726 9.690 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.567 0.620 11.428 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.402 0.648 10.100 1.00 0.00 H new ATOM 231 N PHE A 19 -0.749 -1.518 11.793 1.00 0.00 N ATOM 232 CA PHE A 19 0.058 -1.980 12.916 1.00 0.00 C ATOM 233 C PHE A 19 0.629 -0.799 13.697 1.00 0.00 C ATOM 234 O PHE A 19 0.845 -0.888 14.906 1.00 0.00 O ATOM 235 CB PHE A 19 1.195 -2.876 12.421 1.00 0.00 C ATOM 236 CG PHE A 19 1.715 -2.491 11.066 1.00 0.00 C ATOM 237 CD1 PHE A 19 1.049 -2.885 9.916 1.00 0.00 C ATOM 238 CD2 PHE A 19 2.870 -1.736 10.941 1.00 0.00 C ATOM 239 CE1 PHE A 19 1.525 -2.531 8.667 1.00 0.00 C ATOM 240 CE2 PHE A 19 3.350 -1.379 9.695 1.00 0.00 C ATOM 241 CZ PHE A 19 2.677 -1.779 8.557 1.00 0.00 C ATOM 0 H PHE A 19 -0.218 -1.057 11.054 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.586 -2.556 13.581 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.014 -2.840 13.139 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.845 -3.908 12.387 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.148 -3.475 9.996 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.401 -1.423 11.827 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.996 -2.843 7.779 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.250 -0.788 9.611 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.052 -1.504 7.582 1.00 0.00 H new ATOM 251 N ILE A 20 0.871 0.303 12.997 1.00 0.00 N ATOM 252 CA ILE A 20 1.417 1.501 13.623 1.00 0.00 C ATOM 253 C ILE A 20 0.427 2.101 14.616 1.00 0.00 C ATOM 254 O ILE A 20 0.816 2.600 15.673 1.00 0.00 O ATOM 255 CB ILE A 20 1.785 2.567 12.575 1.00 0.00 C ATOM 256 CG1 ILE A 20 2.839 2.022 11.609 1.00 0.00 C ATOM 257 CG2 ILE A 20 2.286 3.831 13.257 1.00 0.00 C ATOM 258 CD1 ILE A 20 3.087 2.918 10.416 1.00 0.00 C ATOM 0 H ILE A 20 0.698 0.392 11.996 1.00 0.00 H new ATOM 0 HA ILE A 20 2.320 1.197 14.152 1.00 0.00 H new ATOM 0 HB ILE A 20 0.891 2.817 12.004 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.776 1.881 12.148 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.523 1.040 11.256 1.00 0.00 H new ATOM 0 HG21 ILE A 20 2.542 4.575 12.502 1.00 0.00 H new ATOM 0 HG22 ILE A 20 1.506 4.227 13.907 1.00 0.00 H new ATOM 0 HG23 ILE A 20 3.170 3.598 13.851 1.00 0.00 H new ATOM 0 HD11 ILE A 20 3.845 2.469 9.775 1.00 0.00 H new ATOM 0 HD12 ILE A 20 2.161 3.039 9.853 1.00 0.00 H new ATOM 0 HD13 ILE A 20 3.433 3.893 10.759 1.00 0.00 H new ATOM 270 N CYS A 21 -0.855 2.048 14.271 1.00 0.00 N ATOM 271 CA CYS A 21 -1.902 2.585 15.131 1.00 0.00 C ATOM 272 C CYS A 21 -2.840 1.477 15.602 1.00 0.00 C ATOM 273 O CYS A 21 -3.623 1.666 16.533 1.00 0.00 O ATOM 274 CB CYS A 21 -2.698 3.662 14.391 1.00 0.00 C ATOM 275 SG CYS A 21 -3.366 3.120 12.785 1.00 0.00 S ATOM 0 H CYS A 21 -1.194 1.638 13.401 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.426 3.031 16.005 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.523 3.989 15.024 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.056 4.528 14.232 1.00 0.00 H new ATOM 0 HG CYS A 21 -2.418 2.575 12.082 1.00 0.00 H new ATOM 280 N ARG A 22 -2.755 0.321 14.952 1.00 0.00 N ATOM 281 CA ARG A 22 -3.596 -0.817 15.303 1.00 0.00 C ATOM 282 C ARG A 22 -5.069 -0.500 15.058 1.00 0.00 C ATOM 283 O ARG A 22 -5.941 -0.950 15.800 1.00 0.00 O ATOM 284 CB ARG A 22 -3.384 -1.203 16.767 1.00 0.00 C ATOM 285 CG ARG A 22 -1.938 -1.528 17.108 1.00 0.00 C ATOM 286 CD ARG A 22 -1.540 -2.902 16.592 1.00 0.00 C ATOM 287 NE ARG A 22 -0.166 -3.243 16.951 1.00 0.00 N ATOM 288 CZ ARG A 22 0.257 -4.489 17.137 1.00 0.00 C ATOM 289 NH1 ARG A 22 -0.583 -5.505 16.999 1.00 0.00 N ATOM 290 NH2 ARG A 22 1.523 -4.720 17.462 1.00 0.00 N ATOM 0 H ARG A 22 -2.112 0.148 14.179 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.311 -1.656 14.668 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -3.723 -0.385 17.402 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.006 -2.067 17.000 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.282 -0.772 16.676 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.800 -1.490 18.189 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.218 -3.653 16.998 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.649 -2.928 15.508 1.00 0.00 H new ATOM 0 HE ARG A 22 0.505 -2.484 17.065 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.557 -5.331 16.749 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.256 -6.460 17.142 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.172 -3.941 17.569 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.847 -5.677 17.605 1.00 0.00 H new ATOM 304 N GLN A 23 -5.336 0.276 14.012 1.00 0.00 N ATOM 305 CA GLN A 23 -6.702 0.654 13.671 1.00 0.00 C ATOM 306 C GLN A 23 -7.044 0.229 12.247 1.00 0.00 C ATOM 307 O GLN A 23 -6.175 -0.208 11.493 1.00 0.00 O ATOM 308 CB GLN A 23 -6.890 2.164 13.825 1.00 0.00 C ATOM 309 CG GLN A 23 -5.906 2.804 14.790 1.00 0.00 C ATOM 310 CD GLN A 23 -6.334 2.666 16.237 1.00 0.00 C ATOM 311 OE1 GLN A 23 -7.413 2.152 16.531 1.00 0.00 O ATOM 312 NE2 GLN A 23 -5.487 3.124 17.152 1.00 0.00 N ATOM 0 H GLN A 23 -4.625 0.655 13.387 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.376 0.140 14.356 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -6.787 2.636 12.848 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -7.905 2.362 14.169 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.925 2.346 14.660 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.799 3.861 14.546 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.603 3.543 16.864 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -5.721 3.057 18.143 1.00 0.00 H new ATOM 321 N ALA A 24 -8.317 0.360 11.885 1.00 0.00 N ATOM 322 CA ALA A 24 -8.773 -0.009 10.551 1.00 0.00 C ATOM 323 C ALA A 24 -7.923 0.659 9.475 1.00 0.00 C ATOM 324 O ALA A 24 -7.712 1.871 9.501 1.00 0.00 O ATOM 325 CB ALA A 24 -10.238 0.362 10.373 1.00 0.00 C ATOM 0 H ALA A 24 -9.050 0.719 12.497 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.666 -1.088 10.444 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -10.566 0.081 9.372 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.839 -0.166 11.113 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -10.360 1.437 10.506 1.00 0.00 H new ATOM 331 N PHE A 25 -7.436 -0.141 8.532 1.00 0.00 N ATOM 332 CA PHE A 25 -6.606 0.373 7.448 1.00 0.00 C ATOM 333 C PHE A 25 -7.284 1.553 6.757 1.00 0.00 C ATOM 334 O PHE A 25 -8.273 1.383 6.045 1.00 0.00 O ATOM 335 CB PHE A 25 -6.318 -0.732 6.430 1.00 0.00 C ATOM 336 CG PHE A 25 -5.112 -1.560 6.769 1.00 0.00 C ATOM 337 CD1 PHE A 25 -3.906 -0.954 7.084 1.00 0.00 C ATOM 338 CD2 PHE A 25 -5.183 -2.944 6.772 1.00 0.00 C ATOM 339 CE1 PHE A 25 -2.794 -1.713 7.397 1.00 0.00 C ATOM 340 CE2 PHE A 25 -4.075 -3.708 7.085 1.00 0.00 C ATOM 341 CZ PHE A 25 -2.878 -3.092 7.396 1.00 0.00 C ATOM 0 H PHE A 25 -7.601 -1.147 8.496 1.00 0.00 H new ATOM 0 HA PHE A 25 -5.665 0.717 7.876 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.188 -1.384 6.358 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.175 -0.282 5.448 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -3.834 0.124 7.085 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -6.115 -3.431 6.527 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -1.860 -1.229 7.642 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.145 -4.786 7.087 1.00 0.00 H new ATOM 0 HZ PHE A 25 -2.010 -3.687 7.638 1.00 0.00 H new ATOM 351 N GLN A 26 -6.743 2.748 6.974 1.00 0.00 N ATOM 352 CA GLN A 26 -7.296 3.956 6.373 1.00 0.00 C ATOM 353 C GLN A 26 -6.386 4.480 5.267 1.00 0.00 C ATOM 354 O GLN A 26 -5.284 4.957 5.532 1.00 0.00 O ATOM 355 CB GLN A 26 -7.497 5.035 7.439 1.00 0.00 C ATOM 356 CG GLN A 26 -8.091 6.324 6.895 1.00 0.00 C ATOM 357 CD GLN A 26 -9.606 6.335 6.946 1.00 0.00 C ATOM 358 OE1 GLN A 26 -10.242 5.289 7.074 1.00 0.00 O ATOM 359 NE2 GLN A 26 -10.193 7.522 6.845 1.00 0.00 N ATOM 0 H GLN A 26 -5.924 2.905 7.561 1.00 0.00 H new ATOM 0 HA GLN A 26 -8.262 3.704 5.934 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -8.150 4.645 8.220 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.537 5.256 7.906 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.706 7.167 7.468 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.765 6.463 5.864 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.627 8.364 6.740 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -11.210 7.592 6.872 1.00 0.00 H new ATOM 368 N ASN A 27 -6.855 4.385 4.027 1.00 0.00 N ATOM 369 CA ASN A 27 -6.082 4.849 2.880 1.00 0.00 C ATOM 370 C ASN A 27 -4.683 4.240 2.885 1.00 0.00 C ATOM 371 O ASN A 27 -3.674 4.940 2.791 1.00 0.00 O ATOM 372 CB ASN A 27 -5.986 6.376 2.888 1.00 0.00 C ATOM 373 CG ASN A 27 -7.278 7.035 3.331 1.00 0.00 C ATOM 374 OD1 ASN A 27 -8.363 6.482 3.151 1.00 0.00 O ATOM 375 ND2 ASN A 27 -7.167 8.222 3.915 1.00 0.00 N ATOM 0 H ASN A 27 -7.766 3.991 3.791 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.595 4.529 1.973 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.178 6.683 3.553 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.727 6.726 1.889 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -8.002 8.713 4.235 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.247 8.643 4.044 1.00 0.00 H new ATOM 382 N PRO A 28 -4.619 2.905 2.997 1.00 0.00 N ATOM 383 CA PRO A 28 -3.350 2.172 3.016 1.00 0.00 C ATOM 384 C PRO A 28 -2.650 2.190 1.661 1.00 0.00 C ATOM 385 O PRO A 28 -3.300 2.234 0.616 1.00 0.00 O ATOM 386 CB PRO A 28 -3.769 0.746 3.383 1.00 0.00 C ATOM 387 CG PRO A 28 -5.185 0.640 2.932 1.00 0.00 C ATOM 388 CD PRO A 28 -5.781 2.008 3.114 1.00 0.00 C ATOM 0 HA PRO A 28 -2.635 2.613 3.711 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -3.139 0.008 2.887 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -3.681 0.571 4.455 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -5.240 0.326 1.890 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.727 -0.103 3.518 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -6.533 2.223 2.354 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.270 2.108 4.083 1.00 0.00 H new ATOM 396 N VAL A 29 -1.322 2.155 1.686 1.00 0.00 N ATOM 397 CA VAL A 29 -0.534 2.165 0.459 1.00 0.00 C ATOM 398 C VAL A 29 0.520 1.064 0.473 1.00 0.00 C ATOM 399 O VAL A 29 1.112 0.770 1.511 1.00 0.00 O ATOM 400 CB VAL A 29 0.162 3.524 0.250 1.00 0.00 C ATOM 401 CG1 VAL A 29 -0.867 4.621 0.023 1.00 0.00 C ATOM 402 CG2 VAL A 29 1.052 3.854 1.438 1.00 0.00 C ATOM 0 H VAL A 29 -0.769 2.119 2.542 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.227 1.989 -0.363 1.00 0.00 H new ATOM 0 HB VAL A 29 0.790 3.459 -0.638 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -0.357 5.573 -0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -1.459 4.387 -0.862 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -1.523 4.690 0.891 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.536 4.817 1.274 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.447 3.901 2.344 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.812 3.080 1.549 1.00 0.00 H new ATOM 412 N VAL A 30 0.750 0.457 -0.687 1.00 0.00 N ATOM 413 CA VAL A 30 1.734 -0.612 -0.809 1.00 0.00 C ATOM 414 C VAL A 30 3.119 -0.051 -1.114 1.00 0.00 C ATOM 415 O VAL A 30 3.273 0.827 -1.963 1.00 0.00 O ATOM 416 CB VAL A 30 1.343 -1.612 -1.913 1.00 0.00 C ATOM 417 CG1 VAL A 30 1.484 -0.973 -3.287 1.00 0.00 C ATOM 418 CG2 VAL A 30 2.187 -2.873 -1.813 1.00 0.00 C ATOM 0 H VAL A 30 0.268 0.687 -1.556 1.00 0.00 H new ATOM 0 HA VAL A 30 1.758 -1.131 0.149 1.00 0.00 H new ATOM 0 HB VAL A 30 0.298 -1.890 -1.774 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.203 -1.695 -4.054 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.832 -0.102 -3.352 1.00 0.00 H new ATOM 0 HG13 VAL A 30 2.518 -0.664 -3.440 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.897 -3.568 -2.601 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.240 -2.616 -1.926 1.00 0.00 H new ATOM 0 HG23 VAL A 30 2.030 -3.340 -0.841 1.00 0.00 H new ATOM 428 N THR A 31 4.126 -0.565 -0.415 1.00 0.00 N ATOM 429 CA THR A 31 5.499 -0.117 -0.610 1.00 0.00 C ATOM 430 C THR A 31 6.330 -1.180 -1.319 1.00 0.00 C ATOM 431 O THR A 31 5.839 -2.268 -1.619 1.00 0.00 O ATOM 432 CB THR A 31 6.171 0.234 0.732 1.00 0.00 C ATOM 433 OG1 THR A 31 5.898 -0.788 1.697 1.00 0.00 O ATOM 434 CG2 THR A 31 5.676 1.575 1.251 1.00 0.00 C ATOM 0 H THR A 31 4.016 -1.292 0.292 1.00 0.00 H new ATOM 0 HA THR A 31 5.454 0.778 -1.231 1.00 0.00 H new ATOM 0 HB THR A 31 7.247 0.301 0.569 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.718 -1.001 2.189 1.00 0.00 H new ATOM 0 HG21 THR A 31 6.164 1.801 2.199 1.00 0.00 H new ATOM 0 HG22 THR A 31 5.911 2.355 0.527 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.597 1.532 1.400 1.00 0.00 H new ATOM 442 N LYS A 32 7.591 -0.859 -1.584 1.00 0.00 N ATOM 443 CA LYS A 32 8.492 -1.787 -2.257 1.00 0.00 C ATOM 444 C LYS A 32 8.731 -3.028 -1.404 1.00 0.00 C ATOM 445 O LYS A 32 9.011 -4.108 -1.925 1.00 0.00 O ATOM 446 CB LYS A 32 9.826 -1.102 -2.564 1.00 0.00 C ATOM 447 CG LYS A 32 9.688 0.138 -3.430 1.00 0.00 C ATOM 448 CD LYS A 32 10.938 0.383 -4.257 1.00 0.00 C ATOM 449 CE LYS A 32 10.615 1.107 -5.556 1.00 0.00 C ATOM 450 NZ LYS A 32 11.649 0.863 -6.599 1.00 0.00 N ATOM 0 H LYS A 32 8.013 0.038 -1.343 1.00 0.00 H new ATOM 0 HA LYS A 32 8.024 -2.095 -3.192 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.308 -0.828 -1.626 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.483 -1.813 -3.064 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.829 0.027 -4.092 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.493 1.004 -2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.649 0.972 -3.678 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.420 -0.569 -4.480 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.643 0.777 -5.924 1.00 0.00 H new ATOM 0 HE3 LYS A 32 10.537 2.177 -5.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.392 1.373 -7.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 12.572 1.201 -6.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 11.706 -0.156 -6.800 1.00 0.00 H new ATOM 464 N CYS A 33 8.617 -2.868 -0.089 1.00 0.00 N ATOM 465 CA CYS A 33 8.820 -3.976 0.837 1.00 0.00 C ATOM 466 C CYS A 33 7.561 -4.832 0.943 1.00 0.00 C ATOM 467 O CYS A 33 7.452 -5.686 1.823 1.00 0.00 O ATOM 468 CB CYS A 33 9.209 -3.448 2.219 1.00 0.00 C ATOM 469 SG CYS A 33 8.164 -2.079 2.813 1.00 0.00 S ATOM 0 H CYS A 33 8.385 -1.981 0.359 1.00 0.00 H new ATOM 0 HA CYS A 33 9.629 -4.596 0.452 1.00 0.00 H new ATOM 0 HB2 CYS A 33 9.159 -4.267 2.936 1.00 0.00 H new ATOM 0 HB3 CYS A 33 10.246 -3.113 2.190 1.00 0.00 H new ATOM 0 HG CYS A 33 8.561 -1.712 3.995 1.00 0.00 H new ATOM 474 N ARG A 34 6.614 -4.598 0.041 1.00 0.00 N ATOM 475 CA ARG A 34 5.364 -5.347 0.033 1.00 0.00 C ATOM 476 C ARG A 34 4.625 -5.185 1.359 1.00 0.00 C ATOM 477 O ARG A 34 4.128 -6.158 1.927 1.00 0.00 O ATOM 478 CB ARG A 34 5.633 -6.828 -0.235 1.00 0.00 C ATOM 479 CG ARG A 34 5.968 -7.133 -1.686 1.00 0.00 C ATOM 480 CD ARG A 34 4.711 -7.339 -2.517 1.00 0.00 C ATOM 481 NE ARG A 34 4.134 -8.666 -2.317 1.00 0.00 N ATOM 482 CZ ARG A 34 3.117 -9.140 -3.028 1.00 0.00 C ATOM 483 NH1 ARG A 34 2.567 -8.399 -3.980 1.00 0.00 N ATOM 484 NH2 ARG A 34 2.648 -10.358 -2.788 1.00 0.00 N ATOM 0 H ARG A 34 6.689 -3.895 -0.694 1.00 0.00 H new ATOM 0 HA ARG A 34 4.737 -4.949 -0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 34 6.457 -7.159 0.397 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.756 -7.406 0.056 1.00 0.00 H new ATOM 0 HG2 ARG A 34 6.552 -6.314 -2.105 1.00 0.00 H new ATOM 0 HG3 ARG A 34 6.590 -8.027 -1.737 1.00 0.00 H new ATOM 0 HD2 ARG A 34 3.974 -6.580 -2.254 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.947 -7.202 -3.572 1.00 0.00 H new ATOM 0 HE ARG A 34 4.534 -9.261 -1.592 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.925 -7.462 -4.168 1.00 0.00 H new ATOM 0 HH12 ARG A 34 1.786 -8.766 -4.524 1.00 0.00 H new ATOM 0 HH21 ARG A 34 3.068 -10.931 -2.057 1.00 0.00 H new ATOM 0 HH22 ARG A 34 1.867 -10.721 -3.335 1.00 0.00 H new ATOM 498 N HIS A 35 4.558 -3.951 1.846 1.00 0.00 N ATOM 499 CA HIS A 35 3.881 -3.661 3.105 1.00 0.00 C ATOM 500 C HIS A 35 2.830 -2.571 2.919 1.00 0.00 C ATOM 501 O HIS A 35 2.852 -1.836 1.931 1.00 0.00 O ATOM 502 CB HIS A 35 4.894 -3.233 4.167 1.00 0.00 C ATOM 503 CG HIS A 35 5.702 -4.369 4.716 1.00 0.00 C ATOM 504 ND1 HIS A 35 6.855 -4.186 5.450 1.00 0.00 N ATOM 505 CD2 HIS A 35 5.517 -5.707 4.635 1.00 0.00 C ATOM 506 CE1 HIS A 35 7.345 -5.363 5.796 1.00 0.00 C ATOM 507 NE2 HIS A 35 6.552 -6.302 5.314 1.00 0.00 N ATOM 0 H HIS A 35 4.964 -3.135 1.388 1.00 0.00 H new ATOM 0 HA HIS A 35 3.380 -4.571 3.437 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.568 -2.493 3.737 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.365 -2.745 4.986 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.707 -6.213 4.131 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.242 -5.529 6.375 1.00 0.00 H new ATOM 0 HE2 HIS A 35 6.686 -7.307 5.427 1.00 0.00 H new ATOM 515 N TYR A 36 1.911 -2.472 3.873 1.00 0.00 N ATOM 516 CA TYR A 36 0.850 -1.474 3.812 1.00 0.00 C ATOM 517 C TYR A 36 0.839 -0.613 5.072 1.00 0.00 C ATOM 518 O TYR A 36 1.125 -1.094 6.169 1.00 0.00 O ATOM 519 CB TYR A 36 -0.508 -2.153 3.633 1.00 0.00 C ATOM 520 CG TYR A 36 -0.467 -3.361 2.724 1.00 0.00 C ATOM 521 CD1 TYR A 36 -0.319 -3.215 1.350 1.00 0.00 C ATOM 522 CD2 TYR A 36 -0.576 -4.647 3.238 1.00 0.00 C ATOM 523 CE1 TYR A 36 -0.281 -4.315 0.515 1.00 0.00 C ATOM 524 CE2 TYR A 36 -0.538 -5.752 2.411 1.00 0.00 C ATOM 525 CZ TYR A 36 -0.390 -5.581 1.050 1.00 0.00 C ATOM 526 OH TYR A 36 -0.353 -6.680 0.223 1.00 0.00 O ATOM 0 H TYR A 36 1.879 -3.071 4.698 1.00 0.00 H new ATOM 0 HA TYR A 36 1.042 -0.829 2.955 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.884 -2.457 4.610 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.216 -1.429 3.230 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.232 -2.225 0.928 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -0.692 -4.785 4.303 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.167 -4.184 -0.551 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.624 -6.745 2.827 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.442 -7.496 0.759 1.00 0.00 H new ATOM 536 N PHE A 37 0.506 0.662 4.906 1.00 0.00 N ATOM 537 CA PHE A 37 0.457 1.592 6.029 1.00 0.00 C ATOM 538 C PHE A 37 -0.522 2.729 5.751 1.00 0.00 C ATOM 539 O PHE A 37 -0.645 3.194 4.617 1.00 0.00 O ATOM 540 CB PHE A 37 1.850 2.160 6.309 1.00 0.00 C ATOM 541 CG PHE A 37 2.961 1.190 6.025 1.00 0.00 C ATOM 542 CD1 PHE A 37 3.185 0.730 4.737 1.00 0.00 C ATOM 543 CD2 PHE A 37 3.781 0.737 7.046 1.00 0.00 C ATOM 544 CE1 PHE A 37 4.207 -0.162 4.472 1.00 0.00 C ATOM 545 CE2 PHE A 37 4.805 -0.155 6.787 1.00 0.00 C ATOM 546 CZ PHE A 37 5.017 -0.606 5.499 1.00 0.00 C ATOM 0 H PHE A 37 0.266 1.076 4.005 1.00 0.00 H new ATOM 0 HA PHE A 37 0.112 1.045 6.907 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.997 3.055 5.705 1.00 0.00 H new ATOM 0 HB3 PHE A 37 1.905 2.468 7.353 1.00 0.00 H new ATOM 0 HD1 PHE A 37 2.553 1.073 3.931 1.00 0.00 H new ATOM 0 HD2 PHE A 37 3.618 1.085 8.055 1.00 0.00 H new ATOM 0 HE1 PHE A 37 4.372 -0.511 3.463 1.00 0.00 H new ATOM 0 HE2 PHE A 37 5.439 -0.499 7.591 1.00 0.00 H new ATOM 0 HZ PHE A 37 5.815 -1.305 5.295 1.00 0.00 H new ATOM 556 N CYS A 38 -1.216 3.172 6.794 1.00 0.00 N ATOM 557 CA CYS A 38 -2.185 4.254 6.664 1.00 0.00 C ATOM 558 C CYS A 38 -1.552 5.475 6.003 1.00 0.00 C ATOM 559 O CYS A 38 -0.488 5.934 6.415 1.00 0.00 O ATOM 560 CB CYS A 38 -2.741 4.635 8.037 1.00 0.00 C ATOM 561 SG CYS A 38 -3.336 3.220 9.018 1.00 0.00 S ATOM 0 H CYS A 38 -1.125 2.798 7.739 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.001 3.904 6.033 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.965 5.153 8.600 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.561 5.340 7.902 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.359 2.747 9.734 1.00 0.00 H new ATOM 566 N GLU A 39 -2.216 5.994 4.975 1.00 0.00 N ATOM 567 CA GLU A 39 -1.717 7.161 4.256 1.00 0.00 C ATOM 568 C GLU A 39 -1.089 8.165 5.218 1.00 0.00 C ATOM 569 O GLU A 39 -0.107 8.829 4.885 1.00 0.00 O ATOM 570 CB GLU A 39 -2.851 7.828 3.474 1.00 0.00 C ATOM 571 CG GLU A 39 -2.403 9.031 2.660 1.00 0.00 C ATOM 572 CD GLU A 39 -3.497 10.069 2.503 1.00 0.00 C ATOM 573 OE1 GLU A 39 -4.684 9.683 2.489 1.00 0.00 O ATOM 574 OE2 GLU A 39 -3.165 11.268 2.394 1.00 0.00 O ATOM 0 H GLU A 39 -3.099 5.626 4.622 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.951 6.826 3.557 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.301 7.094 2.805 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.628 8.141 4.172 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -1.539 9.489 3.141 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.079 8.698 1.674 1.00 0.00 H new ATOM 581 N SER A 40 -1.663 8.271 6.412 1.00 0.00 N ATOM 582 CA SER A 40 -1.163 9.197 7.422 1.00 0.00 C ATOM 583 C SER A 40 0.065 8.625 8.122 1.00 0.00 C ATOM 584 O SER A 40 1.068 9.316 8.307 1.00 0.00 O ATOM 585 CB SER A 40 -2.255 9.502 8.449 1.00 0.00 C ATOM 586 OG SER A 40 -1.714 10.140 9.594 1.00 0.00 O ATOM 0 H SER A 40 -2.475 7.727 6.704 1.00 0.00 H new ATOM 0 HA SER A 40 -0.876 10.122 6.922 1.00 0.00 H new ATOM 0 HB2 SER A 40 -3.015 10.140 7.998 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.750 8.577 8.744 1.00 0.00 H new ATOM 0 HG SER A 40 -2.432 10.326 10.235 1.00 0.00 H new ATOM 592 N CYS A 41 -0.020 7.357 8.511 1.00 0.00 N ATOM 593 CA CYS A 41 1.083 6.690 9.192 1.00 0.00 C ATOM 594 C CYS A 41 2.335 6.681 8.320 1.00 0.00 C ATOM 595 O CYS A 41 3.439 6.942 8.798 1.00 0.00 O ATOM 596 CB CYS A 41 0.692 5.256 9.557 1.00 0.00 C ATOM 597 SG CYS A 41 -0.426 5.133 10.990 1.00 0.00 S ATOM 0 H CYS A 41 -0.842 6.771 8.366 1.00 0.00 H new ATOM 0 HA CYS A 41 1.302 7.244 10.105 1.00 0.00 H new ATOM 0 HB2 CYS A 41 0.214 4.791 8.695 1.00 0.00 H new ATOM 0 HB3 CYS A 41 1.597 4.686 9.766 1.00 0.00 H new ATOM 0 HG CYS A 41 -1.043 3.989 10.962 1.00 0.00 H new ATOM 602 N ALA A 42 2.154 6.378 7.039 1.00 0.00 N ATOM 603 CA ALA A 42 3.268 6.337 6.099 1.00 0.00 C ATOM 604 C ALA A 42 3.962 7.692 6.011 1.00 0.00 C ATOM 605 O ALA A 42 5.180 7.789 6.169 1.00 0.00 O ATOM 606 CB ALA A 42 2.784 5.900 4.725 1.00 0.00 C ATOM 0 H ALA A 42 1.247 6.157 6.628 1.00 0.00 H new ATOM 0 HA ALA A 42 3.993 5.610 6.465 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.626 5.874 4.034 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.341 4.907 4.794 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.037 6.606 4.361 1.00 0.00 H new ATOM 612 N LEU A 43 3.181 8.736 5.758 1.00 0.00 N ATOM 613 CA LEU A 43 3.721 10.087 5.648 1.00 0.00 C ATOM 614 C LEU A 43 4.303 10.551 6.979 1.00 0.00 C ATOM 615 O LEU A 43 5.475 10.915 7.061 1.00 0.00 O ATOM 616 CB LEU A 43 2.631 11.057 5.189 1.00 0.00 C ATOM 617 CG LEU A 43 1.982 10.748 3.839 1.00 0.00 C ATOM 618 CD1 LEU A 43 0.765 11.633 3.617 1.00 0.00 C ATOM 619 CD2 LEU A 43 2.987 10.928 2.711 1.00 0.00 C ATOM 0 H LEU A 43 2.172 8.673 5.625 1.00 0.00 H new ATOM 0 HA LEU A 43 4.521 10.073 4.908 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.849 11.080 5.948 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.060 12.058 5.143 1.00 0.00 H new ATOM 0 HG LEU A 43 1.654 9.709 3.844 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.316 11.399 2.652 1.00 0.00 H new ATOM 0 HD12 LEU A 43 0.037 11.455 4.408 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.069 12.680 3.632 1.00 0.00 H new ATOM 0 HD21 LEU A 43 2.508 10.704 1.758 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.345 11.957 2.704 1.00 0.00 H new ATOM 0 HD23 LEU A 43 3.828 10.252 2.862 1.00 0.00 H new ATOM 631 N GLU A 44 3.475 10.533 8.019 1.00 0.00 N ATOM 632 CA GLU A 44 3.909 10.951 9.347 1.00 0.00 C ATOM 633 C GLU A 44 5.206 10.249 9.742 1.00 0.00 C ATOM 634 O GLU A 44 6.178 10.894 10.136 1.00 0.00 O ATOM 635 CB GLU A 44 2.821 10.653 10.381 1.00 0.00 C ATOM 636 CG GLU A 44 1.794 11.764 10.521 1.00 0.00 C ATOM 637 CD GLU A 44 2.417 13.085 10.931 1.00 0.00 C ATOM 638 OE1 GLU A 44 3.157 13.106 11.937 1.00 0.00 O ATOM 639 OE2 GLU A 44 2.163 14.098 10.246 1.00 0.00 O ATOM 0 H GLU A 44 2.501 10.234 7.968 1.00 0.00 H new ATOM 0 HA GLU A 44 4.091 12.025 9.320 1.00 0.00 H new ATOM 0 HB2 GLU A 44 2.311 9.731 10.103 1.00 0.00 H new ATOM 0 HB3 GLU A 44 3.290 10.479 11.349 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.271 11.892 9.573 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.048 11.473 11.260 1.00 0.00 H new ATOM 646 N HIS A 45 5.212 8.925 9.632 1.00 0.00 N ATOM 647 CA HIS A 45 6.389 8.135 9.977 1.00 0.00 C ATOM 648 C HIS A 45 7.561 8.478 9.063 1.00 0.00 C ATOM 649 O HIS A 45 8.711 8.521 9.500 1.00 0.00 O ATOM 650 CB HIS A 45 6.073 6.642 9.882 1.00 0.00 C ATOM 651 CG HIS A 45 7.030 5.777 10.642 1.00 0.00 C ATOM 652 ND1 HIS A 45 7.346 5.989 11.968 1.00 0.00 N ATOM 653 CD2 HIS A 45 7.741 4.691 10.257 1.00 0.00 C ATOM 654 CE1 HIS A 45 8.211 5.073 12.364 1.00 0.00 C ATOM 655 NE2 HIS A 45 8.467 4.273 11.345 1.00 0.00 N ATOM 0 H HIS A 45 4.416 8.376 9.307 1.00 0.00 H new ATOM 0 HA HIS A 45 6.669 8.375 11.003 1.00 0.00 H new ATOM 0 HB2 HIS A 45 5.064 6.468 10.256 1.00 0.00 H new ATOM 0 HB3 HIS A 45 6.080 6.344 8.834 1.00 0.00 H new ATOM 0 HD1 HIS A 45 6.970 6.737 12.551 1.00 0.00 H new ATOM 0 HD2 HIS A 45 7.738 4.238 9.277 1.00 0.00 H new ATOM 0 HE1 HIS A 45 8.637 4.992 13.353 1.00 0.00 H new ATOM 663 N PHE A 46 7.261 8.721 7.791 1.00 0.00 N ATOM 664 CA PHE A 46 8.290 9.059 6.814 1.00 0.00 C ATOM 665 C PHE A 46 9.040 10.321 7.229 1.00 0.00 C ATOM 666 O PHE A 46 10.254 10.422 7.052 1.00 0.00 O ATOM 667 CB PHE A 46 7.666 9.254 5.431 1.00 0.00 C ATOM 668 CG PHE A 46 8.544 10.016 4.479 1.00 0.00 C ATOM 669 CD1 PHE A 46 9.693 9.439 3.964 1.00 0.00 C ATOM 670 CD2 PHE A 46 8.220 11.309 4.101 1.00 0.00 C ATOM 671 CE1 PHE A 46 10.503 10.137 3.088 1.00 0.00 C ATOM 672 CE2 PHE A 46 9.025 12.011 3.224 1.00 0.00 C ATOM 673 CZ PHE A 46 10.169 11.425 2.718 1.00 0.00 C ATOM 0 H PHE A 46 6.314 8.690 7.413 1.00 0.00 H new ATOM 0 HA PHE A 46 9.000 8.233 6.771 1.00 0.00 H new ATOM 0 HB2 PHE A 46 7.440 8.278 5.002 1.00 0.00 H new ATOM 0 HB3 PHE A 46 6.718 9.781 5.540 1.00 0.00 H new ATOM 0 HD1 PHE A 46 9.959 8.432 4.250 1.00 0.00 H new ATOM 0 HD2 PHE A 46 7.329 11.773 4.496 1.00 0.00 H new ATOM 0 HE1 PHE A 46 11.396 9.676 2.693 1.00 0.00 H new ATOM 0 HE2 PHE A 46 8.760 13.017 2.934 1.00 0.00 H new ATOM 0 HZ PHE A 46 10.801 11.973 2.035 1.00 0.00 H new ATOM 683 N ARG A 47 8.308 11.283 7.782 1.00 0.00 N ATOM 684 CA ARG A 47 8.902 12.540 8.220 1.00 0.00 C ATOM 685 C ARG A 47 10.016 12.290 9.233 1.00 0.00 C ATOM 686 O ARG A 47 11.155 12.711 9.033 1.00 0.00 O ATOM 687 CB ARG A 47 7.834 13.447 8.834 1.00 0.00 C ATOM 688 CG ARG A 47 6.902 14.070 7.808 1.00 0.00 C ATOM 689 CD ARG A 47 5.858 14.956 8.470 1.00 0.00 C ATOM 690 NE ARG A 47 5.125 15.760 7.495 1.00 0.00 N ATOM 691 CZ ARG A 47 4.547 16.920 7.786 1.00 0.00 C ATOM 692 NH1 ARG A 47 4.617 17.410 9.016 1.00 0.00 N ATOM 693 NH2 ARG A 47 3.898 17.593 6.844 1.00 0.00 N ATOM 0 H ARG A 47 7.302 11.215 7.937 1.00 0.00 H new ATOM 0 HA ARG A 47 9.331 13.034 7.348 1.00 0.00 H new ATOM 0 HB2 ARG A 47 7.244 12.869 9.545 1.00 0.00 H new ATOM 0 HB3 ARG A 47 8.324 14.241 9.397 1.00 0.00 H new ATOM 0 HG2 ARG A 47 7.482 14.658 7.097 1.00 0.00 H new ATOM 0 HG3 ARG A 47 6.406 13.283 7.240 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.157 14.335 9.028 1.00 0.00 H new ATOM 0 HD3 ARG A 47 6.345 15.614 9.190 1.00 0.00 H new ATOM 0 HE ARG A 47 5.053 15.412 6.539 1.00 0.00 H new ATOM 0 HH11 ARG A 47 5.116 16.896 9.742 1.00 0.00 H new ATOM 0 HH12 ARG A 47 4.172 18.301 9.236 1.00 0.00 H new ATOM 0 HH21 ARG A 47 3.843 17.219 5.896 1.00 0.00 H new ATOM 0 HH22 ARG A 47 3.454 18.484 7.068 1.00 0.00 H new ATOM 707 N ALA A 48 9.678 11.605 10.320 1.00 0.00 N ATOM 708 CA ALA A 48 10.649 11.298 11.363 1.00 0.00 C ATOM 709 C ALA A 48 11.694 10.304 10.865 1.00 0.00 C ATOM 710 O ALA A 48 12.893 10.581 10.895 1.00 0.00 O ATOM 711 CB ALA A 48 9.945 10.752 12.596 1.00 0.00 C ATOM 0 H ALA A 48 8.738 11.252 10.502 1.00 0.00 H new ATOM 0 HA ALA A 48 11.162 12.222 11.630 1.00 0.00 H new ATOM 0 HB1 ALA A 48 10.683 10.527 13.366 1.00 0.00 H new ATOM 0 HB2 ALA A 48 9.242 11.495 12.972 1.00 0.00 H new ATOM 0 HB3 ALA A 48 9.405 9.842 12.334 1.00 0.00 H new ATOM 717 N THR A 49 11.231 9.145 10.407 1.00 0.00 N ATOM 718 CA THR A 49 12.125 8.110 9.905 1.00 0.00 C ATOM 719 C THR A 49 11.873 7.835 8.427 1.00 0.00 C ATOM 720 O THR A 49 10.787 7.417 8.025 1.00 0.00 O ATOM 721 CB THR A 49 11.963 6.797 10.694 1.00 0.00 C ATOM 722 OG1 THR A 49 12.671 5.740 10.037 1.00 0.00 O ATOM 723 CG2 THR A 49 10.495 6.424 10.829 1.00 0.00 C ATOM 0 H THR A 49 10.241 8.900 10.374 1.00 0.00 H new ATOM 0 HA THR A 49 13.142 8.481 10.035 1.00 0.00 H new ATOM 0 HB THR A 49 12.377 6.945 11.692 1.00 0.00 H new ATOM 0 HG1 THR A 49 12.564 4.909 10.546 1.00 0.00 H new ATOM 0 HG21 THR A 49 10.406 5.494 11.390 1.00 0.00 H new ATOM 0 HG22 THR A 49 9.965 7.217 11.356 1.00 0.00 H new ATOM 0 HG23 THR A 49 10.060 6.293 9.838 1.00 0.00 H new ATOM 731 N PRO A 50 12.898 8.075 7.596 1.00 0.00 N ATOM 732 CA PRO A 50 12.812 7.859 6.149 1.00 0.00 C ATOM 733 C PRO A 50 12.737 6.379 5.787 1.00 0.00 C ATOM 734 O PRO A 50 12.729 6.018 4.610 1.00 0.00 O ATOM 735 CB PRO A 50 14.110 8.474 5.621 1.00 0.00 C ATOM 736 CG PRO A 50 15.057 8.403 6.768 1.00 0.00 C ATOM 737 CD PRO A 50 14.221 8.575 8.006 1.00 0.00 C ATOM 0 HA PRO A 50 11.911 8.301 5.724 1.00 0.00 H new ATOM 0 HB2 PRO A 50 14.488 7.922 4.761 1.00 0.00 H new ATOM 0 HB3 PRO A 50 13.957 9.503 5.297 1.00 0.00 H new ATOM 0 HG2 PRO A 50 15.583 7.448 6.782 1.00 0.00 H new ATOM 0 HG3 PRO A 50 15.815 9.183 6.697 1.00 0.00 H new ATOM 0 HD2 PRO A 50 14.623 8.007 8.845 1.00 0.00 H new ATOM 0 HD3 PRO A 50 14.177 9.618 8.320 1.00 0.00 H new ATOM 745 N ARG A 51 12.682 5.528 6.806 1.00 0.00 N ATOM 746 CA ARG A 51 12.608 4.087 6.595 1.00 0.00 C ATOM 747 C ARG A 51 11.239 3.548 6.998 1.00 0.00 C ATOM 748 O ARG A 51 10.388 4.289 7.490 1.00 0.00 O ATOM 749 CB ARG A 51 13.704 3.377 7.392 1.00 0.00 C ATOM 750 CG ARG A 51 15.094 3.945 7.158 1.00 0.00 C ATOM 751 CD ARG A 51 16.169 3.056 7.763 1.00 0.00 C ATOM 752 NE ARG A 51 17.489 3.677 7.707 1.00 0.00 N ATOM 753 CZ ARG A 51 18.294 3.599 6.653 1.00 0.00 C ATOM 754 NH1 ARG A 51 17.915 2.929 5.573 1.00 0.00 N ATOM 755 NH2 ARG A 51 19.481 4.192 6.678 1.00 0.00 N ATOM 0 H ARG A 51 12.687 5.811 7.786 1.00 0.00 H new ATOM 0 HA ARG A 51 12.757 3.892 5.533 1.00 0.00 H new ATOM 0 HB2 ARG A 51 13.469 3.442 8.454 1.00 0.00 H new ATOM 0 HB3 ARG A 51 13.704 2.319 7.130 1.00 0.00 H new ATOM 0 HG2 ARG A 51 15.269 4.052 6.087 1.00 0.00 H new ATOM 0 HG3 ARG A 51 15.158 4.943 7.593 1.00 0.00 H new ATOM 0 HD2 ARG A 51 15.916 2.836 8.800 1.00 0.00 H new ATOM 0 HD3 ARG A 51 16.193 2.104 7.232 1.00 0.00 H new ATOM 0 HE ARG A 51 17.811 4.199 8.522 1.00 0.00 H new ATOM 0 HH11 ARG A 51 17.003 2.472 5.550 1.00 0.00 H new ATOM 0 HH12 ARG A 51 18.535 2.871 4.765 1.00 0.00 H new ATOM 0 HH21 ARG A 51 19.776 4.708 7.507 1.00 0.00 H new ATOM 0 HH22 ARG A 51 20.098 4.132 5.868 1.00 0.00 H new ATOM 769 N CYS A 52 11.034 2.252 6.786 1.00 0.00 N ATOM 770 CA CYS A 52 9.768 1.613 7.126 1.00 0.00 C ATOM 771 C CYS A 52 9.603 1.504 8.639 1.00 0.00 C ATOM 772 O CYS A 52 10.539 1.763 9.397 1.00 0.00 O ATOM 773 CB CYS A 52 9.689 0.222 6.492 1.00 0.00 C ATOM 774 SG CYS A 52 8.011 -0.484 6.456 1.00 0.00 S ATOM 0 H CYS A 52 11.728 1.624 6.381 1.00 0.00 H new ATOM 0 HA CYS A 52 8.960 2.231 6.734 1.00 0.00 H new ATOM 0 HB2 CYS A 52 10.070 0.277 5.472 1.00 0.00 H new ATOM 0 HB3 CYS A 52 10.344 -0.454 7.042 1.00 0.00 H new ATOM 0 HG CYS A 52 7.228 0.294 5.770 1.00 0.00 H new ATOM 779 N TYR A 53 8.408 1.119 9.072 1.00 0.00 N ATOM 780 CA TYR A 53 8.119 0.978 10.494 1.00 0.00 C ATOM 781 C TYR A 53 8.198 -0.483 10.924 1.00 0.00 C ATOM 782 O TYR A 53 8.379 -0.786 12.103 1.00 0.00 O ATOM 783 CB TYR A 53 6.732 1.541 10.813 1.00 0.00 C ATOM 784 CG TYR A 53 6.222 1.154 12.182 1.00 0.00 C ATOM 785 CD1 TYR A 53 6.504 1.936 13.296 1.00 0.00 C ATOM 786 CD2 TYR A 53 5.458 0.008 12.363 1.00 0.00 C ATOM 787 CE1 TYR A 53 6.040 1.586 14.550 1.00 0.00 C ATOM 788 CE2 TYR A 53 4.989 -0.349 13.612 1.00 0.00 C ATOM 789 CZ TYR A 53 5.283 0.443 14.702 1.00 0.00 C ATOM 790 OH TYR A 53 4.819 0.091 15.949 1.00 0.00 O ATOM 0 H TYR A 53 7.623 0.899 8.458 1.00 0.00 H new ATOM 0 HA TYR A 53 8.869 1.542 11.048 1.00 0.00 H new ATOM 0 HB2 TYR A 53 6.765 2.628 10.741 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.026 1.193 10.059 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.096 2.832 13.180 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.227 -0.615 11.512 1.00 0.00 H new ATOM 0 HE1 TYR A 53 6.269 2.204 15.406 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.396 -1.243 13.734 1.00 0.00 H new ATOM 0 HH TYR A 53 4.302 -0.739 15.883 1.00 0.00 H new ATOM 800 N ILE A 54 8.060 -1.385 9.958 1.00 0.00 N ATOM 801 CA ILE A 54 8.117 -2.815 10.235 1.00 0.00 C ATOM 802 C ILE A 54 9.470 -3.398 9.840 1.00 0.00 C ATOM 803 O ILE A 54 10.178 -3.970 10.669 1.00 0.00 O ATOM 804 CB ILE A 54 7.005 -3.578 9.490 1.00 0.00 C ATOM 805 CG1 ILE A 54 5.649 -3.316 10.148 1.00 0.00 C ATOM 806 CG2 ILE A 54 7.309 -5.068 9.466 1.00 0.00 C ATOM 807 CD1 ILE A 54 4.481 -3.884 9.372 1.00 0.00 C ATOM 0 H ILE A 54 7.908 -1.151 8.977 1.00 0.00 H new ATOM 0 HA ILE A 54 7.972 -2.934 11.309 1.00 0.00 H new ATOM 0 HB ILE A 54 6.965 -3.219 8.462 1.00 0.00 H new ATOM 0 HG12 ILE A 54 5.652 -3.745 11.150 1.00 0.00 H new ATOM 0 HG13 ILE A 54 5.511 -2.241 10.261 1.00 0.00 H new ATOM 0 HG21 ILE A 54 6.514 -5.593 8.936 1.00 0.00 H new ATOM 0 HG22 ILE A 54 8.258 -5.238 8.957 1.00 0.00 H new ATOM 0 HG23 ILE A 54 7.373 -5.443 10.488 1.00 0.00 H new ATOM 0 HD11 ILE A 54 3.552 -3.661 9.897 1.00 0.00 H new ATOM 0 HD12 ILE A 54 4.453 -3.437 8.378 1.00 0.00 H new ATOM 0 HD13 ILE A 54 4.596 -4.964 9.281 1.00 0.00 H new ATOM 819 N CYS A 55 9.824 -3.247 8.568 1.00 0.00 N ATOM 820 CA CYS A 55 11.093 -3.757 8.061 1.00 0.00 C ATOM 821 C CYS A 55 12.187 -2.700 8.174 1.00 0.00 C ATOM 822 O CYS A 55 13.366 -2.987 7.966 1.00 0.00 O ATOM 823 CB CYS A 55 10.943 -4.200 6.605 1.00 0.00 C ATOM 824 SG CYS A 55 10.611 -2.836 5.443 1.00 0.00 S ATOM 0 H CYS A 55 9.250 -2.775 7.869 1.00 0.00 H new ATOM 0 HA CYS A 55 11.380 -4.617 8.667 1.00 0.00 H new ATOM 0 HB2 CYS A 55 11.854 -4.712 6.297 1.00 0.00 H new ATOM 0 HB3 CYS A 55 10.132 -4.925 6.539 1.00 0.00 H new ATOM 0 HG CYS A 55 9.560 -2.178 5.835 1.00 0.00 H new ATOM 829 N ASP A 56 11.788 -1.476 8.503 1.00 0.00 N ATOM 830 CA ASP A 56 12.735 -0.376 8.645 1.00 0.00 C ATOM 831 C ASP A 56 13.681 -0.315 7.450 1.00 0.00 C ATOM 832 O ASP A 56 14.897 -0.234 7.613 1.00 0.00 O ATOM 833 CB ASP A 56 13.537 -0.527 9.938 1.00 0.00 C ATOM 834 CG ASP A 56 12.652 -0.792 11.141 1.00 0.00 C ATOM 835 OD1 ASP A 56 11.886 0.117 11.526 1.00 0.00 O ATOM 836 OD2 ASP A 56 12.724 -1.908 11.696 1.00 0.00 O ATOM 0 H ASP A 56 10.816 -1.221 8.676 1.00 0.00 H new ATOM 0 HA ASP A 56 12.168 0.554 8.685 1.00 0.00 H new ATOM 0 HB2 ASP A 56 14.249 -1.345 9.827 1.00 0.00 H new ATOM 0 HB3 ASP A 56 14.117 0.379 10.110 1.00 0.00 H new ATOM 841 N GLN A 57 13.112 -0.357 6.249 1.00 0.00 N ATOM 842 CA GLN A 57 13.905 -0.309 5.026 1.00 0.00 C ATOM 843 C GLN A 57 13.843 1.076 4.391 1.00 0.00 C ATOM 844 O GLN A 57 12.908 1.846 4.612 1.00 0.00 O ATOM 845 CB GLN A 57 13.413 -1.361 4.032 1.00 0.00 C ATOM 846 CG GLN A 57 13.924 -2.763 4.326 1.00 0.00 C ATOM 847 CD GLN A 57 14.109 -3.592 3.071 1.00 0.00 C ATOM 848 OE1 GLN A 57 14.974 -4.466 3.013 1.00 0.00 O ATOM 849 NE2 GLN A 57 13.296 -3.322 2.057 1.00 0.00 N ATOM 0 H GLN A 57 12.106 -0.424 6.097 1.00 0.00 H new ATOM 0 HA GLN A 57 14.941 -0.523 5.287 1.00 0.00 H new ATOM 0 HB2 GLN A 57 12.323 -1.372 4.037 1.00 0.00 H new ATOM 0 HB3 GLN A 57 13.724 -1.073 3.028 1.00 0.00 H new ATOM 0 HG2 GLN A 57 14.874 -2.696 4.856 1.00 0.00 H new ATOM 0 HG3 GLN A 57 13.224 -3.269 4.991 1.00 0.00 H new ATOM 0 HE21 GLN A 57 12.593 -2.589 2.148 1.00 0.00 H new ATOM 0 HE22 GLN A 57 13.374 -3.848 1.186 1.00 0.00 H new ATOM 858 N PRO A 58 14.862 1.404 3.583 1.00 0.00 N ATOM 859 CA PRO A 58 14.946 2.698 2.899 1.00 0.00 C ATOM 860 C PRO A 58 13.900 2.841 1.800 1.00 0.00 C ATOM 861 O PRO A 58 14.147 2.498 0.643 1.00 0.00 O ATOM 862 CB PRO A 58 16.355 2.691 2.299 1.00 0.00 C ATOM 863 CG PRO A 58 16.691 1.249 2.138 1.00 0.00 C ATOM 864 CD PRO A 58 16.011 0.536 3.274 1.00 0.00 C ATOM 0 HA PRO A 58 14.761 3.531 3.577 1.00 0.00 H new ATOM 0 HB2 PRO A 58 16.380 3.213 1.342 1.00 0.00 H new ATOM 0 HB3 PRO A 58 17.067 3.193 2.955 1.00 0.00 H new ATOM 0 HG2 PRO A 58 16.343 0.872 1.176 1.00 0.00 H new ATOM 0 HG3 PRO A 58 17.769 1.094 2.169 1.00 0.00 H new ATOM 0 HD2 PRO A 58 15.692 -0.466 2.986 1.00 0.00 H new ATOM 0 HD3 PRO A 58 16.673 0.425 4.133 1.00 0.00 H new ATOM 872 N THR A 59 12.728 3.351 2.167 1.00 0.00 N ATOM 873 CA THR A 59 11.643 3.539 1.212 1.00 0.00 C ATOM 874 C THR A 59 11.992 4.614 0.189 1.00 0.00 C ATOM 875 O THR A 59 11.712 4.467 -1.000 1.00 0.00 O ATOM 876 CB THR A 59 10.332 3.927 1.921 1.00 0.00 C ATOM 877 OG1 THR A 59 10.497 5.172 2.609 1.00 0.00 O ATOM 878 CG2 THR A 59 9.910 2.849 2.906 1.00 0.00 C ATOM 0 H THR A 59 12.506 3.641 3.119 1.00 0.00 H new ATOM 0 HA THR A 59 11.503 2.587 0.701 1.00 0.00 H new ATOM 0 HB THR A 59 9.553 4.031 1.166 1.00 0.00 H new ATOM 0 HG1 THR A 59 11.209 5.085 3.277 1.00 0.00 H new ATOM 0 HG21 THR A 59 8.982 3.146 3.394 1.00 0.00 H new ATOM 0 HG22 THR A 59 9.756 1.910 2.374 1.00 0.00 H new ATOM 0 HG23 THR A 59 10.689 2.717 3.657 1.00 0.00 H new ATOM 886 N GLY A 60 12.606 5.696 0.659 1.00 0.00 N ATOM 887 CA GLY A 60 12.984 6.779 -0.230 1.00 0.00 C ATOM 888 C GLY A 60 11.802 7.641 -0.627 1.00 0.00 C ATOM 889 O GLY A 60 11.745 8.151 -1.746 1.00 0.00 O ATOM 0 H GLY A 60 12.848 5.842 1.639 1.00 0.00 H new ATOM 0 HA2 GLY A 60 13.735 7.400 0.258 1.00 0.00 H new ATOM 0 HA3 GLY A 60 13.446 6.365 -1.127 1.00 0.00 H new ATOM 893 N GLY A 61 10.854 7.804 0.291 1.00 0.00 N ATOM 894 CA GLY A 61 9.680 8.609 0.010 1.00 0.00 C ATOM 895 C GLY A 61 8.839 8.036 -1.113 1.00 0.00 C ATOM 896 O GLY A 61 8.335 8.776 -1.959 1.00 0.00 O ATOM 0 H GLY A 61 10.878 7.393 1.224 1.00 0.00 H new ATOM 0 HA2 GLY A 61 9.072 8.687 0.912 1.00 0.00 H new ATOM 0 HA3 GLY A 61 9.991 9.620 -0.253 1.00 0.00 H new ATOM 900 N ILE A 62 8.688 6.716 -1.123 1.00 0.00 N ATOM 901 CA ILE A 62 7.903 6.046 -2.152 1.00 0.00 C ATOM 902 C ILE A 62 6.689 5.347 -1.549 1.00 0.00 C ATOM 903 O ILE A 62 6.809 4.596 -0.581 1.00 0.00 O ATOM 904 CB ILE A 62 8.748 5.012 -2.920 1.00 0.00 C ATOM 905 CG1 ILE A 62 9.947 5.692 -3.584 1.00 0.00 C ATOM 906 CG2 ILE A 62 7.895 4.298 -3.958 1.00 0.00 C ATOM 907 CD1 ILE A 62 10.981 4.720 -4.105 1.00 0.00 C ATOM 0 H ILE A 62 9.099 6.090 -0.431 1.00 0.00 H new ATOM 0 HA ILE A 62 7.568 6.817 -2.846 1.00 0.00 H new ATOM 0 HB ILE A 62 9.121 4.272 -2.212 1.00 0.00 H new ATOM 0 HG12 ILE A 62 9.593 6.310 -4.409 1.00 0.00 H new ATOM 0 HG13 ILE A 62 10.419 6.361 -2.865 1.00 0.00 H new ATOM 0 HG21 ILE A 62 8.506 3.570 -4.493 1.00 0.00 H new ATOM 0 HG22 ILE A 62 7.071 3.785 -3.462 1.00 0.00 H new ATOM 0 HG23 ILE A 62 7.496 5.026 -4.664 1.00 0.00 H new ATOM 0 HD11 ILE A 62 11.802 5.272 -4.562 1.00 0.00 H new ATOM 0 HD12 ILE A 62 11.363 4.119 -3.280 1.00 0.00 H new ATOM 0 HD13 ILE A 62 10.524 4.067 -4.849 1.00 0.00 H new ATOM 919 N PHE A 63 5.521 5.597 -2.130 1.00 0.00 N ATOM 920 CA PHE A 63 4.284 4.991 -1.650 1.00 0.00 C ATOM 921 C PHE A 63 3.283 4.824 -2.790 1.00 0.00 C ATOM 922 O PHE A 63 2.805 5.804 -3.359 1.00 0.00 O ATOM 923 CB PHE A 63 3.670 5.845 -0.539 1.00 0.00 C ATOM 924 CG PHE A 63 4.593 6.067 0.625 1.00 0.00 C ATOM 925 CD1 PHE A 63 4.683 5.132 1.644 1.00 0.00 C ATOM 926 CD2 PHE A 63 5.372 7.211 0.701 1.00 0.00 C ATOM 927 CE1 PHE A 63 5.530 5.335 2.716 1.00 0.00 C ATOM 928 CE2 PHE A 63 6.222 7.418 1.770 1.00 0.00 C ATOM 929 CZ PHE A 63 6.302 6.479 2.779 1.00 0.00 C ATOM 0 H PHE A 63 5.404 6.215 -2.933 1.00 0.00 H new ATOM 0 HA PHE A 63 4.523 4.005 -1.251 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.380 6.811 -0.952 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.759 5.364 -0.183 1.00 0.00 H new ATOM 0 HD1 PHE A 63 4.084 4.234 1.599 1.00 0.00 H new ATOM 0 HD2 PHE A 63 5.314 7.949 -0.085 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.589 4.600 3.505 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.824 8.314 1.816 1.00 0.00 H new ATOM 0 HZ PHE A 63 6.966 6.638 3.615 1.00 0.00 H new ATOM 939 N ASN A 64 2.972 3.574 -3.117 1.00 0.00 N ATOM 940 CA ASN A 64 2.029 3.277 -4.189 1.00 0.00 C ATOM 941 C ASN A 64 0.649 2.950 -3.626 1.00 0.00 C ATOM 942 O ASN A 64 0.513 2.365 -2.551 1.00 0.00 O ATOM 943 CB ASN A 64 2.537 2.106 -5.034 1.00 0.00 C ATOM 944 CG ASN A 64 4.018 2.215 -5.341 1.00 0.00 C ATOM 945 OD1 ASN A 64 4.425 2.953 -6.238 1.00 0.00 O ATOM 946 ND2 ASN A 64 4.832 1.477 -4.594 1.00 0.00 N ATOM 0 H ASN A 64 3.359 2.751 -2.655 1.00 0.00 H new ATOM 0 HA ASN A 64 1.944 4.162 -4.819 1.00 0.00 H new ATOM 0 HB2 ASN A 64 2.346 1.171 -4.507 1.00 0.00 H new ATOM 0 HB3 ASN A 64 1.977 2.066 -5.968 1.00 0.00 H new ATOM 0 HD21 ASN A 64 5.839 1.508 -4.753 1.00 0.00 H new ATOM 0 HD22 ASN A 64 4.450 0.879 -3.861 1.00 0.00 H new ATOM 953 N PRO A 65 -0.400 3.337 -4.367 1.00 0.00 N ATOM 954 CA PRO A 65 -1.788 3.095 -3.962 1.00 0.00 C ATOM 955 C PRO A 65 -2.162 1.618 -4.027 1.00 0.00 C ATOM 956 O PRO A 65 -2.124 1.005 -5.093 1.00 0.00 O ATOM 957 CB PRO A 65 -2.600 3.898 -4.982 1.00 0.00 C ATOM 958 CG PRO A 65 -1.720 3.986 -6.181 1.00 0.00 C ATOM 959 CD PRO A 65 -0.311 4.039 -5.658 1.00 0.00 C ATOM 0 HA PRO A 65 -1.968 3.388 -2.928 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -3.542 3.402 -5.217 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -2.848 4.888 -4.599 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.862 3.124 -6.833 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.951 4.873 -6.770 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.388 3.548 -6.335 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.033 5.066 -5.534 1.00 0.00 H new ATOM 967 N ALA A 66 -2.523 1.053 -2.879 1.00 0.00 N ATOM 968 CA ALA A 66 -2.906 -0.351 -2.807 1.00 0.00 C ATOM 969 C ALA A 66 -4.413 -0.518 -2.972 1.00 0.00 C ATOM 970 O ALA A 66 -5.040 -1.315 -2.273 1.00 0.00 O ATOM 971 CB ALA A 66 -2.447 -0.956 -1.488 1.00 0.00 C ATOM 0 H ALA A 66 -2.558 1.546 -1.987 1.00 0.00 H new ATOM 0 HA ALA A 66 -2.417 -0.878 -3.626 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -2.740 -2.005 -1.448 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -1.363 -0.879 -1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -2.910 -0.418 -0.660 1.00 0.00 H new ATOM 977 N LYS A 67 -4.989 0.239 -3.899 1.00 0.00 N ATOM 978 CA LYS A 67 -6.423 0.175 -4.157 1.00 0.00 C ATOM 979 C LYS A 67 -6.878 -1.269 -4.343 1.00 0.00 C ATOM 980 O LYS A 67 -7.883 -1.691 -3.771 1.00 0.00 O ATOM 981 CB LYS A 67 -6.776 0.996 -5.399 1.00 0.00 C ATOM 982 CG LYS A 67 -6.324 2.444 -5.319 1.00 0.00 C ATOM 983 CD LYS A 67 -7.204 3.251 -4.378 1.00 0.00 C ATOM 984 CE LYS A 67 -8.547 3.576 -5.013 1.00 0.00 C ATOM 985 NZ LYS A 67 -8.426 4.628 -6.059 1.00 0.00 N ATOM 0 H LYS A 67 -4.485 0.905 -4.485 1.00 0.00 H new ATOM 0 HA LYS A 67 -6.941 0.593 -3.294 1.00 0.00 H new ATOM 0 HB2 LYS A 67 -6.322 0.530 -6.274 1.00 0.00 H new ATOM 0 HB3 LYS A 67 -7.855 0.969 -5.548 1.00 0.00 H new ATOM 0 HG2 LYS A 67 -5.290 2.485 -4.977 1.00 0.00 H new ATOM 0 HG3 LYS A 67 -6.349 2.889 -6.314 1.00 0.00 H new ATOM 0 HD2 LYS A 67 -7.362 2.691 -3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 67 -6.695 4.176 -4.106 1.00 0.00 H new ATOM 0 HE2 LYS A 67 -8.968 2.673 -5.454 1.00 0.00 H new ATOM 0 HE3 LYS A 67 -9.242 3.909 -4.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 -9.374 4.954 -6.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 -7.880 5.430 -5.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 -7.939 4.237 -6.890 1.00 0.00 H new ATOM 999 N GLU A 68 -6.131 -2.022 -5.145 1.00 0.00 N ATOM 1000 CA GLU A 68 -6.460 -3.419 -5.404 1.00 0.00 C ATOM 1001 C GLU A 68 -6.537 -4.211 -4.102 1.00 0.00 C ATOM 1002 O GLU A 68 -7.529 -4.890 -3.833 1.00 0.00 O ATOM 1003 CB GLU A 68 -5.419 -4.046 -6.334 1.00 0.00 C ATOM 1004 CG GLU A 68 -5.591 -5.545 -6.517 1.00 0.00 C ATOM 1005 CD GLU A 68 -6.933 -5.909 -7.120 1.00 0.00 C ATOM 1006 OE1 GLU A 68 -7.031 -5.955 -8.364 1.00 0.00 O ATOM 1007 OE2 GLU A 68 -7.886 -6.146 -6.349 1.00 0.00 O ATOM 0 H GLU A 68 -5.295 -1.689 -5.626 1.00 0.00 H new ATOM 0 HA GLU A 68 -7.437 -3.452 -5.887 1.00 0.00 H new ATOM 0 HB2 GLU A 68 -5.475 -3.561 -7.308 1.00 0.00 H new ATOM 0 HB3 GLU A 68 -4.423 -3.849 -5.937 1.00 0.00 H new ATOM 0 HG2 GLU A 68 -4.794 -5.923 -7.158 1.00 0.00 H new ATOM 0 HG3 GLU A 68 -5.485 -6.040 -5.552 1.00 0.00 H new ATOM 1014 N LEU A 69 -5.485 -4.119 -3.297 1.00 0.00 N ATOM 1015 CA LEU A 69 -5.432 -4.826 -2.022 1.00 0.00 C ATOM 1016 C LEU A 69 -6.733 -4.647 -1.246 1.00 0.00 C ATOM 1017 O LEU A 69 -7.335 -5.619 -0.792 1.00 0.00 O ATOM 1018 CB LEU A 69 -4.253 -4.325 -1.187 1.00 0.00 C ATOM 1019 CG LEU A 69 -4.265 -4.715 0.292 1.00 0.00 C ATOM 1020 CD1 LEU A 69 -3.822 -6.159 0.467 1.00 0.00 C ATOM 1021 CD2 LEU A 69 -3.372 -3.780 1.097 1.00 0.00 C ATOM 0 H LEU A 69 -4.656 -3.561 -3.504 1.00 0.00 H new ATOM 0 HA LEU A 69 -5.297 -5.888 -2.229 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -3.332 -4.700 -1.634 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -4.221 -3.238 -1.255 1.00 0.00 H new ATOM 0 HG LEU A 69 -5.285 -4.622 0.664 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -3.837 -6.418 1.526 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -4.500 -6.816 -0.077 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -2.811 -6.279 0.078 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -3.392 -4.072 2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -2.350 -3.841 0.723 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.734 -2.757 0.998 1.00 0.00 H new ATOM 1033 N MET A 70 -7.161 -3.397 -1.100 1.00 0.00 N ATOM 1034 CA MET A 70 -8.393 -3.091 -0.382 1.00 0.00 C ATOM 1035 C MET A 70 -9.605 -3.655 -1.116 1.00 0.00 C ATOM 1036 O MET A 70 -10.499 -4.237 -0.502 1.00 0.00 O ATOM 1037 CB MET A 70 -8.545 -1.579 -0.208 1.00 0.00 C ATOM 1038 CG MET A 70 -7.573 -0.981 0.796 1.00 0.00 C ATOM 1039 SD MET A 70 -7.736 -1.709 2.437 1.00 0.00 S ATOM 1040 CE MET A 70 -6.196 -2.616 2.559 1.00 0.00 C ATOM 0 H MET A 70 -6.673 -2.581 -1.469 1.00 0.00 H new ATOM 0 HA MET A 70 -8.337 -3.558 0.601 1.00 0.00 H new ATOM 0 HB2 MET A 70 -8.401 -1.094 -1.174 1.00 0.00 H new ATOM 0 HB3 MET A 70 -9.564 -1.359 0.110 1.00 0.00 H new ATOM 0 HG2 MET A 70 -6.553 -1.124 0.439 1.00 0.00 H new ATOM 0 HG3 MET A 70 -7.740 0.094 0.861 1.00 0.00 H new ATOM 0 HE1 MET A 70 -5.876 -2.652 3.600 1.00 0.00 H new ATOM 0 HE2 MET A 70 -6.341 -3.631 2.189 1.00 0.00 H new ATOM 0 HE3 MET A 70 -5.432 -2.118 1.962 1.00 0.00 H new