USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 497 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 15 TYR OH : rot -19:sc= 0.853 USER MOD Single : A 16 GLN : amide:sc= -4.96! C(o=-5!,f=-8.9!) USER MOD Single : A 17 LYS NZ :NH3+ 163:sc= -0.0158 (180deg=-0.308) USER MOD Single : A 22 GLN : amide:sc= -1.53 K(o=-1.5,f=-6.5!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -150:sc= -0.0573 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 47:sc= 0.0607 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 164:sc= -0.319 (180deg=-0.321) USER MOD Single : A 44 THR OG1 : rot -42:sc= -3.34 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.382 X(o=-0.38,f=-0.11) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -93:sc= -0.961 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 164:sc= 0 (180deg=-0.32) USER MOD Single : A 63 MET CE :methyl -165:sc= -8.49! (180deg=-9.82!) USER MOD Single : A 64 GLN : amide:sc= -0.0381 K(o=-0.038,f=-0.9) USER MOD Single : A 65 GLN : amide:sc= -0.102 K(o=-0.1,f=-3!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -3.184 -10.277 -6.462 1.00 0.00 N ATOM 164 CA CYS A 11 -3.687 -10.196 -5.093 1.00 0.00 C ATOM 165 C CYS A 11 -2.526 -10.009 -4.120 1.00 0.00 C ATOM 166 O CYS A 11 -1.388 -9.780 -4.529 1.00 0.00 O ATOM 167 CB CYS A 11 -4.450 -11.473 -4.721 1.00 0.00 C ATOM 168 SG CYS A 11 -5.692 -11.846 -5.989 1.00 0.00 S ATOM 0 HA CYS A 11 -4.363 -9.344 -5.029 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.755 -12.307 -4.625 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.934 -11.348 -3.752 1.00 0.00 H new ATOM 173 N CYS A 12 -2.825 -10.109 -2.828 1.00 0.00 N ATOM 174 CA CYS A 12 -1.794 -9.947 -1.805 1.00 0.00 C ATOM 175 C CYS A 12 -2.019 -10.930 -0.661 1.00 0.00 C ATOM 176 O CYS A 12 -3.129 -11.418 -0.451 1.00 0.00 O ATOM 177 CB CYS A 12 -1.809 -8.522 -1.250 1.00 0.00 C ATOM 178 SG CYS A 12 -0.136 -8.052 -0.740 1.00 0.00 S ATOM 0 H CYS A 12 -3.760 -10.299 -2.467 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.827 -10.145 -2.268 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.177 -7.830 -2.007 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.490 -8.458 -0.401 1.00 0.00 H new ATOM 183 N LEU A 13 -0.949 -11.215 0.077 1.00 0.00 N ATOM 184 CA LEU A 13 -1.034 -12.143 1.203 1.00 0.00 C ATOM 185 C LEU A 13 -0.391 -11.556 2.464 1.00 0.00 C ATOM 186 O LEU A 13 -0.129 -12.277 3.427 1.00 0.00 O ATOM 187 CB LEU A 13 -0.328 -13.453 0.860 1.00 0.00 C ATOM 188 CG LEU A 13 -1.163 -14.454 0.055 1.00 0.00 C ATOM 189 CD1 LEU A 13 -2.469 -14.744 0.796 1.00 0.00 C ATOM 190 CD2 LEU A 13 -1.478 -13.864 -1.321 1.00 0.00 C ATOM 0 H LEU A 13 -0.021 -10.822 -0.081 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.091 -12.323 1.397 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.576 -13.223 0.297 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.013 -13.931 1.788 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.601 -15.380 -0.066 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.062 -15.456 0.223 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.245 -15.164 1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.031 -13.818 0.918 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.072 -14.575 -1.895 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.039 -12.937 -1.200 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.548 -13.658 -1.850 1.00 0.00 H new ATOM 202 N GLY A 14 -0.137 -10.248 2.456 1.00 0.00 N ATOM 203 CA GLY A 14 0.475 -9.597 3.611 1.00 0.00 C ATOM 204 C GLY A 14 0.156 -8.106 3.625 1.00 0.00 C ATOM 205 O GLY A 14 -0.643 -7.620 2.823 1.00 0.00 O ATOM 0 H GLY A 14 -0.342 -9.626 1.674 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.113 -10.060 4.529 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.555 -9.742 3.586 1.00 0.00 H new ATOM 209 N TYR A 15 0.788 -7.385 4.546 1.00 0.00 N ATOM 210 CA TYR A 15 0.563 -5.946 4.658 1.00 0.00 C ATOM 211 C TYR A 15 1.773 -5.263 5.290 1.00 0.00 C ATOM 212 O TYR A 15 2.695 -5.922 5.773 1.00 0.00 O ATOM 213 CB TYR A 15 -0.676 -5.661 5.510 1.00 0.00 C ATOM 214 CG TYR A 15 -1.898 -6.204 4.813 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.370 -5.583 3.653 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.560 -7.327 5.324 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.503 -6.080 3.001 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.695 -7.826 4.672 1.00 0.00 C ATOM 219 CZ TYR A 15 -4.167 -7.202 3.511 1.00 0.00 C ATOM 220 OH TYR A 15 -5.285 -7.694 2.869 1.00 0.00 O ATOM 0 H TYR A 15 1.453 -7.767 5.219 1.00 0.00 H new ATOM 0 HA TYR A 15 0.409 -5.551 3.654 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.569 -6.121 6.492 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.782 -4.588 5.670 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.858 -4.717 3.259 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.196 -7.808 6.220 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.865 -5.599 2.105 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -4.206 -8.692 5.065 1.00 0.00 H new ATOM 0 HH TYR A 15 -5.656 -7.003 2.281 1.00 0.00 H new ATOM 230 N GLN A 16 1.760 -3.932 5.278 1.00 0.00 N ATOM 231 CA GLN A 16 2.861 -3.158 5.849 1.00 0.00 C ATOM 232 C GLN A 16 3.030 -3.478 7.332 1.00 0.00 C ATOM 233 O GLN A 16 4.146 -3.657 7.821 1.00 0.00 O ATOM 234 CB GLN A 16 2.597 -1.654 5.691 1.00 0.00 C ATOM 235 CG GLN A 16 3.797 -0.845 6.201 1.00 0.00 C ATOM 236 CD GLN A 16 5.036 -1.165 5.369 1.00 0.00 C ATOM 237 OE1 GLN A 16 5.364 -0.441 4.430 1.00 0.00 O ATOM 238 NE2 GLN A 16 5.753 -2.214 5.665 1.00 0.00 N ATOM 0 H GLN A 16 1.006 -3.370 4.883 1.00 0.00 H new ATOM 0 HA GLN A 16 3.772 -3.427 5.314 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.410 -1.419 4.643 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.700 -1.375 6.245 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.577 0.221 6.145 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.983 -1.078 7.249 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.481 -2.814 6.444 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.585 -2.434 5.118 1.00 0.00 H new ATOM 247 N LYS A 17 1.909 -3.535 8.041 1.00 0.00 N ATOM 248 CA LYS A 17 1.936 -3.820 9.475 1.00 0.00 C ATOM 249 C LYS A 17 2.749 -2.759 10.223 1.00 0.00 C ATOM 250 O LYS A 17 3.227 -2.997 11.333 1.00 0.00 O ATOM 251 CB LYS A 17 2.553 -5.195 9.737 1.00 0.00 C ATOM 252 CG LYS A 17 2.041 -5.737 11.074 1.00 0.00 C ATOM 253 CD LYS A 17 2.638 -7.124 11.325 1.00 0.00 C ATOM 254 CE LYS A 17 2.138 -7.659 12.667 1.00 0.00 C ATOM 255 NZ LYS A 17 0.677 -7.940 12.578 1.00 0.00 N ATOM 0 H LYS A 17 0.977 -3.390 7.653 1.00 0.00 H new ATOM 0 HA LYS A 17 0.907 -3.807 9.836 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.294 -5.881 8.931 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.640 -5.120 9.755 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.316 -5.059 11.882 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.953 -5.795 11.062 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.355 -7.804 10.522 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.727 -7.068 11.326 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.678 -8.568 12.932 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.332 -6.932 13.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.394 -8.558 13.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 0.148 -7.046 12.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.469 -8.411 11.675 1.00 0.00 H new ATOM 269 N ARG A 18 2.899 -1.583 9.608 1.00 0.00 N ATOM 270 CA ARG A 18 3.651 -0.496 10.228 1.00 0.00 C ATOM 271 C ARG A 18 3.265 0.843 9.584 1.00 0.00 C ATOM 272 O ARG A 18 3.117 0.919 8.364 1.00 0.00 O ATOM 273 CB ARG A 18 5.155 -0.715 10.051 1.00 0.00 C ATOM 274 CG ARG A 18 5.648 -1.740 11.075 1.00 0.00 C ATOM 275 CD ARG A 18 7.156 -1.583 11.270 1.00 0.00 C ATOM 276 NE ARG A 18 7.659 -2.570 12.228 1.00 0.00 N ATOM 277 CZ ARG A 18 7.845 -3.856 11.896 1.00 0.00 C ATOM 278 NH1 ARG A 18 7.581 -4.291 10.686 1.00 0.00 N ATOM 279 NH2 ARG A 18 8.295 -4.691 12.792 1.00 0.00 N ATOM 0 H ARG A 18 2.513 -1.363 8.690 1.00 0.00 H new ATOM 0 HA ARG A 18 3.411 -0.479 11.291 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.365 -1.065 9.040 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.688 0.227 10.179 1.00 0.00 H new ATOM 0 HG2 ARG A 18 5.131 -1.599 12.024 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.418 -2.750 10.734 1.00 0.00 H new ATOM 0 HD2 ARG A 18 7.666 -1.704 10.314 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.379 -0.577 11.626 1.00 0.00 H new ATOM 0 HE ARG A 18 7.875 -2.270 13.179 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.228 -3.647 9.978 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.729 -5.273 10.453 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.502 -4.364 13.736 1.00 0.00 H new ATOM 0 HH22 ARG A 18 8.440 -5.671 12.549 1.00 0.00 H new ATOM 293 N PRO A 19 3.090 1.916 10.377 1.00 0.00 N ATOM 294 CA PRO A 19 2.715 3.232 9.829 1.00 0.00 C ATOM 295 C PRO A 19 3.912 4.034 9.321 1.00 0.00 C ATOM 296 O PRO A 19 4.882 4.261 10.045 1.00 0.00 O ATOM 297 CB PRO A 19 2.078 3.913 11.033 1.00 0.00 C ATOM 298 CG PRO A 19 2.639 3.239 12.281 1.00 0.00 C ATOM 299 CD PRO A 19 3.248 1.901 11.850 1.00 0.00 C ATOM 0 HA PRO A 19 2.065 3.149 8.958 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.305 4.979 11.037 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.993 3.818 10.999 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.394 3.870 12.750 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.852 3.082 13.018 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.295 1.823 12.142 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.727 1.057 12.302 1.00 0.00 H new ATOM 307 N LEU A 20 3.824 4.463 8.063 1.00 0.00 N ATOM 308 CA LEU A 20 4.901 5.247 7.454 1.00 0.00 C ATOM 309 C LEU A 20 4.464 6.710 7.304 1.00 0.00 C ATOM 310 O LEU A 20 3.314 7.048 7.584 1.00 0.00 O ATOM 311 CB LEU A 20 5.280 4.690 6.068 1.00 0.00 C ATOM 312 CG LEU A 20 4.880 3.233 5.795 1.00 0.00 C ATOM 313 CD1 LEU A 20 5.415 2.804 4.428 1.00 0.00 C ATOM 314 CD2 LEU A 20 5.470 2.326 6.878 1.00 0.00 C ATOM 0 H LEU A 20 3.028 4.284 7.450 1.00 0.00 H new ATOM 0 HA LEU A 20 5.771 5.183 8.107 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.820 5.321 5.307 1.00 0.00 H new ATOM 0 HB3 LEU A 20 6.360 4.778 5.946 1.00 0.00 H new ATOM 0 HG LEU A 20 3.793 3.150 5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 20 5.131 1.770 4.234 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.994 3.447 3.655 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.502 2.890 4.419 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.185 1.292 6.682 1.00 0.00 H new ATOM 0 HD22 LEU A 20 6.557 2.410 6.871 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.089 2.629 7.853 1.00 0.00 H new ATOM 326 N PRO A 21 5.368 7.600 6.856 1.00 0.00 N ATOM 327 CA PRO A 21 5.033 9.023 6.676 1.00 0.00 C ATOM 328 C PRO A 21 4.321 9.297 5.354 1.00 0.00 C ATOM 329 O PRO A 21 4.761 8.858 4.291 1.00 0.00 O ATOM 330 CB PRO A 21 6.403 9.690 6.700 1.00 0.00 C ATOM 331 CG PRO A 21 7.426 8.628 6.306 1.00 0.00 C ATOM 332 CD PRO A 21 6.766 7.257 6.501 1.00 0.00 C ATOM 0 HA PRO A 21 4.343 9.388 7.437 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.434 10.531 6.007 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.621 10.086 7.692 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.736 8.760 5.269 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.323 8.713 6.920 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.815 6.654 5.594 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.253 6.685 7.291 1.00 0.00 H new ATOM 340 N GLN A 22 3.217 10.034 5.435 1.00 0.00 N ATOM 341 CA GLN A 22 2.447 10.373 4.241 1.00 0.00 C ATOM 342 C GLN A 22 3.307 11.178 3.270 1.00 0.00 C ATOM 343 O GLN A 22 3.144 11.093 2.053 1.00 0.00 O ATOM 344 CB GLN A 22 1.211 11.196 4.615 1.00 0.00 C ATOM 345 CG GLN A 22 0.318 11.377 3.382 1.00 0.00 C ATOM 346 CD GLN A 22 0.579 12.744 2.754 1.00 0.00 C ATOM 347 OE1 GLN A 22 1.640 13.335 2.955 1.00 0.00 O ATOM 348 NE2 GLN A 22 -0.336 13.284 1.997 1.00 0.00 N ATOM 0 H GLN A 22 2.838 10.405 6.306 1.00 0.00 H new ATOM 0 HA GLN A 22 2.131 9.444 3.766 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.655 10.696 5.408 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.514 12.169 5.003 1.00 0.00 H new ATOM 0 HG2 GLN A 22 0.519 10.589 2.657 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.731 11.290 3.665 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -1.215 12.794 1.831 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -0.172 14.196 1.571 1.00 0.00 H new ATOM 357 N VAL A 23 4.229 11.958 3.828 1.00 0.00 N ATOM 358 CA VAL A 23 5.122 12.777 3.016 1.00 0.00 C ATOM 359 C VAL A 23 5.966 11.886 2.100 1.00 0.00 C ATOM 360 O VAL A 23 6.307 12.267 0.980 1.00 0.00 O ATOM 361 CB VAL A 23 6.025 13.628 3.931 1.00 0.00 C ATOM 362 CG1 VAL A 23 6.727 12.731 4.949 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.084 14.372 3.113 1.00 0.00 C ATOM 0 H VAL A 23 4.376 12.040 4.834 1.00 0.00 H new ATOM 0 HA VAL A 23 4.529 13.445 2.392 1.00 0.00 H new ATOM 0 HB VAL A 23 5.396 14.355 4.444 1.00 0.00 H new ATOM 0 HG11 VAL A 23 7.363 13.339 5.592 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.982 12.218 5.557 1.00 0.00 H new ATOM 0 HG13 VAL A 23 7.338 11.995 4.426 1.00 0.00 H new ATOM 0 HG21 VAL A 23 7.709 14.965 3.781 1.00 0.00 H new ATOM 0 HG22 VAL A 23 7.705 13.652 2.580 1.00 0.00 H new ATOM 0 HG23 VAL A 23 6.594 15.029 2.395 1.00 0.00 H new ATOM 373 N LEU A 24 6.291 10.698 2.590 1.00 0.00 N ATOM 374 CA LEU A 24 7.085 9.755 1.812 1.00 0.00 C ATOM 375 C LEU A 24 6.220 9.143 0.710 1.00 0.00 C ATOM 376 O LEU A 24 6.639 9.024 -0.441 1.00 0.00 O ATOM 377 CB LEU A 24 7.631 8.653 2.747 1.00 0.00 C ATOM 378 CG LEU A 24 8.018 7.304 2.109 1.00 0.00 C ATOM 379 CD1 LEU A 24 6.754 6.466 1.894 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.725 7.532 0.765 1.00 0.00 C ATOM 0 H LEU A 24 6.020 10.365 3.515 1.00 0.00 H new ATOM 0 HA LEU A 24 7.925 10.273 1.348 1.00 0.00 H new ATOM 0 HB2 LEU A 24 8.510 9.049 3.255 1.00 0.00 H new ATOM 0 HB3 LEU A 24 6.880 8.459 3.513 1.00 0.00 H new ATOM 0 HG LEU A 24 8.700 6.776 2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.023 5.511 1.443 1.00 0.00 H new ATOM 0 HD12 LEU A 24 6.267 6.290 2.853 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.071 7.000 1.233 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.992 6.570 0.327 1.00 0.00 H new ATOM 0 HD22 LEU A 24 8.058 8.066 0.089 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.628 8.121 0.924 1.00 0.00 H new ATOM 392 N LEU A 25 5.016 8.746 1.093 1.00 0.00 N ATOM 393 CA LEU A 25 4.083 8.128 0.154 1.00 0.00 C ATOM 394 C LEU A 25 3.603 9.136 -0.889 1.00 0.00 C ATOM 395 O LEU A 25 3.912 10.325 -0.814 1.00 0.00 O ATOM 396 CB LEU A 25 2.874 7.565 0.909 1.00 0.00 C ATOM 397 CG LEU A 25 2.298 6.248 0.374 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.419 5.220 0.189 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.276 5.710 1.377 1.00 0.00 C ATOM 0 H LEU A 25 4.660 8.839 2.044 1.00 0.00 H new ATOM 0 HA LEU A 25 4.607 7.320 -0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.159 7.417 1.951 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.083 8.315 0.898 1.00 0.00 H new ATOM 0 HG LEU A 25 1.820 6.427 -0.589 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.999 4.289 -0.191 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.152 5.604 -0.521 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.905 5.035 1.147 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.860 4.773 1.006 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.764 5.536 2.336 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.474 6.437 1.505 1.00 0.00 H new ATOM 411 N SER A 26 2.845 8.638 -1.866 1.00 0.00 N ATOM 412 CA SER A 26 2.323 9.498 -2.929 1.00 0.00 C ATOM 413 C SER A 26 0.853 9.188 -3.208 1.00 0.00 C ATOM 414 O SER A 26 -0.025 10.018 -2.973 1.00 0.00 O ATOM 415 CB SER A 26 3.126 9.301 -4.214 1.00 0.00 C ATOM 416 OG SER A 26 3.187 10.533 -4.922 1.00 0.00 O ATOM 0 H SER A 26 2.581 7.656 -1.944 1.00 0.00 H new ATOM 0 HA SER A 26 2.413 10.532 -2.595 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.132 8.953 -3.979 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.661 8.535 -4.834 1.00 0.00 H new ATOM 0 HG SER A 26 3.703 10.411 -5.746 1.00 0.00 H new ATOM 422 N SER A 27 0.595 7.985 -3.719 1.00 0.00 N ATOM 423 CA SER A 27 -0.774 7.577 -4.035 1.00 0.00 C ATOM 424 C SER A 27 -0.976 6.094 -3.724 1.00 0.00 C ATOM 425 O SER A 27 -0.082 5.430 -3.199 1.00 0.00 O ATOM 426 CB SER A 27 -1.075 7.819 -5.515 1.00 0.00 C ATOM 427 OG SER A 27 -0.134 7.106 -6.307 1.00 0.00 O ATOM 0 H SER A 27 1.306 7.283 -3.921 1.00 0.00 H new ATOM 0 HA SER A 27 -1.452 8.172 -3.423 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.088 7.492 -5.750 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.024 8.884 -5.739 1.00 0.00 H new ATOM 0 HG SER A 27 0.010 7.582 -7.151 1.00 0.00 H new ATOM 433 N TRP A 28 -2.162 5.585 -4.051 1.00 0.00 N ATOM 434 CA TRP A 28 -2.473 4.176 -3.799 1.00 0.00 C ATOM 435 C TRP A 28 -3.399 3.625 -4.878 1.00 0.00 C ATOM 436 O TRP A 28 -4.255 4.338 -5.404 1.00 0.00 O ATOM 437 CB TRP A 28 -3.155 4.013 -2.437 1.00 0.00 C ATOM 438 CG TRP A 28 -4.341 4.923 -2.353 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.293 6.225 -1.989 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.743 4.627 -2.630 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.574 6.748 -2.024 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.502 5.801 -2.413 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.425 3.467 -3.043 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.885 5.824 -2.600 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.817 3.488 -3.231 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.544 4.663 -3.010 1.00 0.00 C ATOM 0 H TRP A 28 -2.916 6.117 -4.485 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.534 3.623 -3.810 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.468 2.978 -2.298 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.451 4.243 -1.637 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.400 6.768 -1.716 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.805 7.714 -1.791 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.874 2.554 -3.217 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.442 6.733 -2.429 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.329 2.592 -3.548 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.614 4.672 -3.156 1.00 0.00 H new ATOM 457 N TYR A 29 -3.231 2.341 -5.195 1.00 0.00 N ATOM 458 CA TYR A 29 -4.075 1.703 -6.204 1.00 0.00 C ATOM 459 C TYR A 29 -4.735 0.437 -5.621 1.00 0.00 C ATOM 460 O TYR A 29 -4.099 -0.299 -4.867 1.00 0.00 O ATOM 461 CB TYR A 29 -3.261 1.372 -7.477 1.00 0.00 C ATOM 462 CG TYR A 29 -2.424 0.113 -7.310 1.00 0.00 C ATOM 463 CD1 TYR A 29 -3.002 -1.140 -7.545 1.00 0.00 C ATOM 464 CD2 TYR A 29 -1.076 0.203 -6.938 1.00 0.00 C ATOM 465 CE1 TYR A 29 -2.234 -2.303 -7.407 1.00 0.00 C ATOM 466 CE2 TYR A 29 -0.310 -0.959 -6.800 1.00 0.00 C ATOM 467 CZ TYR A 29 -0.888 -2.212 -7.036 1.00 0.00 C ATOM 468 OH TYR A 29 -0.131 -3.359 -6.900 1.00 0.00 O ATOM 0 H TYR A 29 -2.530 1.731 -4.775 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.862 2.401 -6.490 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -3.941 1.245 -8.319 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.609 2.211 -7.718 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.041 -1.210 -7.833 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.629 1.169 -6.758 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.681 -3.270 -7.587 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.728 -0.890 -6.511 1.00 0.00 H new ATOM 0 HH TYR A 29 0.782 -3.119 -6.638 1.00 0.00 H new ATOM 478 N PRO A 30 -6.012 0.167 -5.950 1.00 0.00 N ATOM 479 CA PRO A 30 -6.712 -1.020 -5.425 1.00 0.00 C ATOM 480 C PRO A 30 -6.404 -2.289 -6.217 1.00 0.00 C ATOM 481 O PRO A 30 -6.107 -2.238 -7.411 1.00 0.00 O ATOM 482 CB PRO A 30 -8.176 -0.629 -5.585 1.00 0.00 C ATOM 483 CG PRO A 30 -8.243 0.421 -6.689 1.00 0.00 C ATOM 484 CD PRO A 30 -6.836 1.007 -6.851 1.00 0.00 C ATOM 0 HA PRO A 30 -6.416 -1.260 -4.404 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -8.781 -1.498 -5.843 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.573 -0.231 -4.651 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.582 -0.026 -7.623 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -8.957 1.203 -6.432 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.492 0.947 -7.883 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.802 2.058 -6.564 1.00 0.00 H new ATOM 492 N THR A 31 -6.485 -3.429 -5.536 1.00 0.00 N ATOM 493 CA THR A 31 -6.219 -4.712 -6.179 1.00 0.00 C ATOM 494 C THR A 31 -7.508 -5.531 -6.272 1.00 0.00 C ATOM 495 O THR A 31 -8.598 -5.026 -6.007 1.00 0.00 O ATOM 496 CB THR A 31 -5.156 -5.496 -5.390 1.00 0.00 C ATOM 497 OG1 THR A 31 -4.875 -6.719 -6.055 1.00 0.00 O ATOM 498 CG2 THR A 31 -5.654 -5.786 -3.968 1.00 0.00 C ATOM 0 H THR A 31 -6.730 -3.491 -4.548 1.00 0.00 H new ATOM 0 HA THR A 31 -5.843 -4.525 -7.185 1.00 0.00 H new ATOM 0 HB THR A 31 -4.248 -4.896 -5.330 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.742 -6.549 -7.011 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.892 -6.341 -3.422 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.856 -4.846 -3.455 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.569 -6.377 -4.016 1.00 0.00 H new ATOM 506 N SER A 32 -7.372 -6.799 -6.651 1.00 0.00 N ATOM 507 CA SER A 32 -8.534 -7.677 -6.775 1.00 0.00 C ATOM 508 C SER A 32 -9.241 -7.818 -5.430 1.00 0.00 C ATOM 509 O SER A 32 -8.666 -7.546 -4.377 1.00 0.00 O ATOM 510 CB SER A 32 -8.106 -9.061 -7.263 1.00 0.00 C ATOM 511 OG SER A 32 -8.130 -9.085 -8.684 1.00 0.00 O ATOM 0 H SER A 32 -6.479 -7.239 -6.876 1.00 0.00 H new ATOM 0 HA SER A 32 -9.218 -7.233 -7.498 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.105 -9.294 -6.901 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.775 -9.823 -6.863 1.00 0.00 H new ATOM 0 HG SER A 32 -7.854 -9.970 -9.001 1.00 0.00 H new ATOM 517 N GLN A 33 -10.500 -8.246 -5.480 1.00 0.00 N ATOM 518 CA GLN A 33 -11.285 -8.419 -4.260 1.00 0.00 C ATOM 519 C GLN A 33 -11.521 -9.900 -3.975 1.00 0.00 C ATOM 520 O GLN A 33 -11.636 -10.314 -2.821 1.00 0.00 O ATOM 521 CB GLN A 33 -12.638 -7.716 -4.389 1.00 0.00 C ATOM 522 CG GLN A 33 -13.126 -7.288 -3.003 1.00 0.00 C ATOM 523 CD GLN A 33 -14.606 -6.930 -3.074 1.00 0.00 C ATOM 524 OE1 GLN A 33 -15.072 -6.379 -4.072 1.00 0.00 O ATOM 525 NE2 GLN A 33 -15.382 -7.211 -2.063 1.00 0.00 N ATOM 0 H GLN A 33 -10.994 -8.477 -6.342 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.722 -7.978 -3.437 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.547 -6.846 -5.039 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -13.364 -8.384 -4.851 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -12.970 -8.094 -2.286 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -12.550 -6.432 -2.651 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -14.997 -7.667 -1.236 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -16.373 -6.974 -2.100 1.00 0.00 H new ATOM 534 N LEU A 34 -11.592 -10.695 -5.040 1.00 0.00 N ATOM 535 CA LEU A 34 -11.815 -12.130 -4.892 1.00 0.00 C ATOM 536 C LEU A 34 -10.488 -12.856 -4.672 1.00 0.00 C ATOM 537 O LEU A 34 -10.104 -13.741 -5.438 1.00 0.00 O ATOM 538 CB LEU A 34 -12.509 -12.698 -6.138 1.00 0.00 C ATOM 539 CG LEU A 34 -13.886 -12.102 -6.465 1.00 0.00 C ATOM 540 CD1 LEU A 34 -14.762 -12.086 -5.209 1.00 0.00 C ATOM 541 CD2 LEU A 34 -13.715 -10.672 -6.982 1.00 0.00 C ATOM 0 H LEU A 34 -11.500 -10.374 -6.004 1.00 0.00 H new ATOM 0 HA LEU A 34 -12.457 -12.286 -4.025 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -11.855 -12.546 -6.996 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -12.621 -13.775 -6.010 1.00 0.00 H new ATOM 0 HG LEU A 34 -14.366 -12.714 -7.229 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -15.737 -11.662 -5.450 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -14.890 -13.104 -4.842 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.283 -11.481 -4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -14.693 -10.250 -7.214 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -13.229 -10.065 -6.218 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -13.101 -10.682 -7.883 1.00 0.00 H new ATOM 553 N CYS A 35 -9.790 -12.467 -3.608 1.00 0.00 N ATOM 554 CA CYS A 35 -8.504 -13.083 -3.286 1.00 0.00 C ATOM 555 C CYS A 35 -8.499 -13.567 -1.840 1.00 0.00 C ATOM 556 O CYS A 35 -9.400 -13.252 -1.063 1.00 0.00 O ATOM 557 CB CYS A 35 -7.358 -12.084 -3.478 1.00 0.00 C ATOM 558 SG CYS A 35 -7.449 -11.348 -5.130 1.00 0.00 S ATOM 0 H CYS A 35 -10.088 -11.737 -2.961 1.00 0.00 H new ATOM 0 HA CYS A 35 -8.360 -13.928 -3.960 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.414 -11.303 -2.719 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.400 -12.587 -3.347 1.00 0.00 H new ATOM 563 N SER A 36 -7.473 -14.335 -1.486 1.00 0.00 N ATOM 564 CA SER A 36 -7.358 -14.857 -0.127 1.00 0.00 C ATOM 565 C SER A 36 -7.221 -13.709 0.868 1.00 0.00 C ATOM 566 O SER A 36 -7.821 -13.723 1.943 1.00 0.00 O ATOM 567 CB SER A 36 -6.140 -15.773 -0.004 1.00 0.00 C ATOM 568 OG SER A 36 -6.283 -16.589 1.152 1.00 0.00 O ATOM 0 H SER A 36 -6.716 -14.608 -2.113 1.00 0.00 H new ATOM 0 HA SER A 36 -8.260 -15.428 0.094 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.047 -16.396 -0.894 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.229 -15.179 0.066 1.00 0.00 H new ATOM 0 HG SER A 36 -5.505 -17.179 1.234 1.00 0.00 H new ATOM 574 N LYS A 37 -6.425 -12.716 0.492 1.00 0.00 N ATOM 575 CA LYS A 37 -6.208 -11.554 1.349 1.00 0.00 C ATOM 576 C LYS A 37 -6.044 -10.291 0.494 1.00 0.00 C ATOM 577 O LYS A 37 -4.923 -9.842 0.250 1.00 0.00 O ATOM 578 CB LYS A 37 -4.955 -11.746 2.208 1.00 0.00 C ATOM 579 CG LYS A 37 -5.275 -12.679 3.379 1.00 0.00 C ATOM 580 CD LYS A 37 -6.060 -11.910 4.444 1.00 0.00 C ATOM 581 CE LYS A 37 -5.089 -11.115 5.319 1.00 0.00 C ATOM 582 NZ LYS A 37 -5.838 -10.060 6.059 1.00 0.00 N ATOM 0 H LYS A 37 -5.921 -12.690 -0.395 1.00 0.00 H new ATOM 0 HA LYS A 37 -7.075 -11.445 2.000 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.149 -12.165 1.605 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.606 -10.783 2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.856 -13.533 3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.353 -13.074 3.806 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.773 -11.236 3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.636 -12.603 5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.587 -11.780 6.021 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -4.314 -10.661 4.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.253 -9.703 6.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.066 -9.278 5.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.718 -10.462 6.440 1.00 0.00 H new ATOM 596 N PRO A 38 -7.155 -9.702 0.021 1.00 0.00 N ATOM 597 CA PRO A 38 -7.097 -8.490 -0.814 1.00 0.00 C ATOM 598 C PRO A 38 -6.942 -7.211 0.006 1.00 0.00 C ATOM 599 O PRO A 38 -7.096 -7.213 1.228 1.00 0.00 O ATOM 600 CB PRO A 38 -8.447 -8.516 -1.522 1.00 0.00 C ATOM 601 CG PRO A 38 -9.391 -9.338 -0.651 1.00 0.00 C ATOM 602 CD PRO A 38 -8.529 -10.195 0.282 1.00 0.00 C ATOM 0 HA PRO A 38 -6.236 -8.487 -1.483 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -8.830 -7.505 -1.659 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.354 -8.958 -2.514 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -10.047 -8.685 -0.075 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.031 -9.968 -1.268 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -8.813 -10.063 1.326 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -8.625 -11.257 0.057 1.00 0.00 H new ATOM 610 N GLY A 39 -6.633 -6.119 -0.687 1.00 0.00 N ATOM 611 CA GLY A 39 -6.454 -4.829 -0.028 1.00 0.00 C ATOM 612 C GLY A 39 -6.028 -3.772 -1.040 1.00 0.00 C ATOM 613 O GLY A 39 -6.500 -3.758 -2.178 1.00 0.00 O ATOM 0 H GLY A 39 -6.502 -6.101 -1.698 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.384 -4.527 0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.702 -4.915 0.756 1.00 0.00 H new ATOM 617 N VAL A 40 -5.129 -2.887 -0.620 1.00 0.00 N ATOM 618 CA VAL A 40 -4.646 -1.835 -1.509 1.00 0.00 C ATOM 619 C VAL A 40 -3.139 -1.660 -1.362 1.00 0.00 C ATOM 620 O VAL A 40 -2.597 -1.677 -0.258 1.00 0.00 O ATOM 621 CB VAL A 40 -5.333 -0.501 -1.202 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.961 0.521 -2.272 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.848 -0.692 -1.194 1.00 0.00 C ATOM 0 H VAL A 40 -4.725 -2.876 0.316 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.882 -2.134 -2.530 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.006 -0.145 -0.225 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.450 1.471 -2.054 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.880 0.663 -2.280 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.287 0.161 -3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.333 0.259 -0.975 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.175 -1.050 -2.170 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.119 -1.422 -0.431 1.00 0.00 H new ATOM 633 N ILE A 41 -2.473 -1.482 -2.498 1.00 0.00 N ATOM 634 CA ILE A 41 -1.029 -1.291 -2.505 1.00 0.00 C ATOM 635 C ILE A 41 -0.709 0.199 -2.634 1.00 0.00 C ATOM 636 O ILE A 41 -1.269 0.900 -3.476 1.00 0.00 O ATOM 637 CB ILE A 41 -0.402 -2.083 -3.669 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.499 -3.576 -3.358 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.077 -1.713 -3.862 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.933 -4.056 -3.591 1.00 0.00 C ATOM 0 H ILE A 41 -2.908 -1.466 -3.420 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.608 -1.660 -1.570 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.942 -1.839 -4.584 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.190 -4.135 -3.991 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.206 -3.763 -2.325 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.491 -2.288 -4.690 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.160 -0.649 -4.082 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.631 -1.939 -2.951 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -2.001 -5.121 -3.369 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.611 -3.505 -2.939 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.210 -3.884 -4.631 1.00 0.00 H new ATOM 652 N PHE A 42 0.201 0.667 -1.787 1.00 0.00 N ATOM 653 CA PHE A 42 0.596 2.070 -1.808 1.00 0.00 C ATOM 654 C PHE A 42 1.842 2.257 -2.663 1.00 0.00 C ATOM 655 O PHE A 42 2.785 1.472 -2.588 1.00 0.00 O ATOM 656 CB PHE A 42 0.894 2.565 -0.393 1.00 0.00 C ATOM 657 CG PHE A 42 -0.400 2.792 0.345 1.00 0.00 C ATOM 658 CD1 PHE A 42 -1.009 1.738 1.032 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.989 4.061 0.344 1.00 0.00 C ATOM 660 CE1 PHE A 42 -2.208 1.952 1.720 1.00 0.00 C ATOM 661 CE2 PHE A 42 -2.189 4.276 1.029 1.00 0.00 C ATOM 662 CZ PHE A 42 -2.799 3.221 1.718 1.00 0.00 C ATOM 0 H PHE A 42 0.675 0.101 -1.083 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.230 2.644 -2.229 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.504 1.834 0.138 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.468 3.490 -0.434 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.554 0.759 1.032 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -0.517 4.875 -0.186 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.678 1.138 2.253 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -2.645 5.255 1.027 1.00 0.00 H new ATOM 0 HZ PHE A 42 -3.725 3.386 2.248 1.00 0.00 H new ATOM 672 N LEU A 43 1.839 3.312 -3.469 1.00 0.00 N ATOM 673 CA LEU A 43 2.980 3.601 -4.331 1.00 0.00 C ATOM 674 C LEU A 43 3.730 4.815 -3.801 1.00 0.00 C ATOM 675 O LEU A 43 3.305 5.954 -3.995 1.00 0.00 O ATOM 676 CB LEU A 43 2.525 3.890 -5.768 1.00 0.00 C ATOM 677 CG LEU A 43 1.435 2.966 -6.333 1.00 0.00 C ATOM 678 CD1 LEU A 43 1.785 1.501 -6.047 1.00 0.00 C ATOM 679 CD2 LEU A 43 0.088 3.308 -5.688 1.00 0.00 C ATOM 0 H LEU A 43 1.068 3.976 -3.544 1.00 0.00 H new ATOM 0 HA LEU A 43 3.630 2.726 -4.334 1.00 0.00 H new ATOM 0 HB2 LEU A 43 2.161 4.916 -5.812 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.396 3.832 -6.421 1.00 0.00 H new ATOM 0 HG LEU A 43 1.370 3.111 -7.411 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.006 0.855 -6.452 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.738 1.257 -6.515 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.860 1.348 -4.970 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.685 2.652 -6.089 1.00 0.00 H new ATOM 0 HD22 LEU A 43 0.156 3.171 -4.609 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.167 4.345 -5.906 1.00 0.00 H new ATOM 691 N THR A 44 4.850 4.568 -3.128 1.00 0.00 N ATOM 692 CA THR A 44 5.638 5.661 -2.580 1.00 0.00 C ATOM 693 C THR A 44 6.193 6.522 -3.710 1.00 0.00 C ATOM 694 O THR A 44 6.190 6.120 -4.872 1.00 0.00 O ATOM 695 CB THR A 44 6.795 5.114 -1.746 1.00 0.00 C ATOM 696 OG1 THR A 44 7.674 4.390 -2.590 1.00 0.00 O ATOM 697 CG2 THR A 44 6.253 4.187 -0.656 1.00 0.00 C ATOM 0 H THR A 44 5.226 3.636 -2.952 1.00 0.00 H new ATOM 0 HA THR A 44 4.993 6.267 -1.944 1.00 0.00 H new ATOM 0 HB THR A 44 7.330 5.940 -1.279 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.152 3.844 -3.214 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.081 3.799 -0.063 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.574 4.743 -0.010 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.717 3.357 -1.117 1.00 0.00 H new ATOM 705 N LYS A 45 6.665 7.715 -3.356 1.00 0.00 N ATOM 706 CA LYS A 45 7.218 8.630 -4.352 1.00 0.00 C ATOM 707 C LYS A 45 8.391 7.985 -5.086 1.00 0.00 C ATOM 708 O LYS A 45 8.401 7.892 -6.313 1.00 0.00 O ATOM 709 CB LYS A 45 7.698 9.921 -3.684 1.00 0.00 C ATOM 710 CG LYS A 45 6.497 10.681 -3.117 1.00 0.00 C ATOM 711 CD LYS A 45 6.900 11.384 -1.819 1.00 0.00 C ATOM 712 CE LYS A 45 7.434 12.781 -2.140 1.00 0.00 C ATOM 713 NZ LYS A 45 6.293 13.734 -2.250 1.00 0.00 N ATOM 0 H LYS A 45 6.676 8.068 -2.399 1.00 0.00 H new ATOM 0 HA LYS A 45 6.428 8.860 -5.067 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.404 9.689 -2.887 1.00 0.00 H new ATOM 0 HB3 LYS A 45 8.226 10.542 -4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 45 6.141 11.412 -3.843 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.674 9.992 -2.929 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.042 11.456 -1.150 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.662 10.803 -1.299 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.121 13.108 -1.360 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.997 12.762 -3.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.654 14.684 -2.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.654 13.424 -3.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.774 13.759 -1.349 1.00 0.00 H new ATOM 727 N ARG A 46 9.381 7.544 -4.317 1.00 0.00 N ATOM 728 CA ARG A 46 10.563 6.911 -4.898 1.00 0.00 C ATOM 729 C ARG A 46 10.908 5.591 -4.198 1.00 0.00 C ATOM 730 O ARG A 46 11.909 4.953 -4.528 1.00 0.00 O ATOM 731 CB ARG A 46 11.763 7.845 -4.777 1.00 0.00 C ATOM 732 CG ARG A 46 12.924 7.301 -5.611 1.00 0.00 C ATOM 733 CD ARG A 46 13.908 8.431 -5.914 1.00 0.00 C ATOM 734 NE ARG A 46 15.214 7.891 -6.300 1.00 0.00 N ATOM 735 CZ ARG A 46 15.444 7.385 -7.520 1.00 0.00 C ATOM 736 NH1 ARG A 46 14.500 7.350 -8.431 1.00 0.00 N ATOM 737 NH2 ARG A 46 16.628 6.918 -7.807 1.00 0.00 N ATOM 0 H ARG A 46 9.391 7.611 -3.299 1.00 0.00 H new ATOM 0 HA ARG A 46 10.336 6.704 -5.944 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.494 8.845 -5.118 1.00 0.00 H new ATOM 0 HB3 ARG A 46 12.063 7.935 -3.733 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.429 6.500 -5.072 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.549 6.872 -6.540 1.00 0.00 H new ATOM 0 HD2 ARG A 46 13.516 9.056 -6.716 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.018 9.069 -5.037 1.00 0.00 H new ATOM 0 HE ARG A 46 15.973 7.900 -5.618 1.00 0.00 H new ATOM 0 HH11 ARG A 46 13.571 7.712 -8.217 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.696 6.961 -9.353 1.00 0.00 H new ATOM 0 HH21 ARG A 46 17.369 6.940 -7.106 1.00 0.00 H new ATOM 0 HH22 ARG A 46 16.813 6.531 -8.732 1.00 0.00 H new ATOM 751 N GLY A 47 10.091 5.185 -3.225 1.00 0.00 N ATOM 752 CA GLY A 47 10.353 3.950 -2.499 1.00 0.00 C ATOM 753 C GLY A 47 9.911 2.730 -3.300 1.00 0.00 C ATOM 754 O GLY A 47 10.510 2.386 -4.318 1.00 0.00 O ATOM 0 H GLY A 47 9.255 5.688 -2.927 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.418 3.875 -2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.829 3.969 -1.544 1.00 0.00 H new ATOM 758 N ARG A 48 8.858 2.073 -2.818 1.00 0.00 N ATOM 759 CA ARG A 48 8.349 0.878 -3.489 1.00 0.00 C ATOM 760 C ARG A 48 6.860 0.688 -3.201 1.00 0.00 C ATOM 761 O ARG A 48 6.213 1.547 -2.601 1.00 0.00 O ATOM 762 CB ARG A 48 9.122 -0.361 -3.014 1.00 0.00 C ATOM 763 CG ARG A 48 10.184 -0.737 -4.051 1.00 0.00 C ATOM 764 CD ARG A 48 10.943 -1.984 -3.589 1.00 0.00 C ATOM 765 NE ARG A 48 10.051 -3.148 -3.534 1.00 0.00 N ATOM 766 CZ ARG A 48 9.350 -3.471 -2.436 1.00 0.00 C ATOM 767 NH1 ARG A 48 9.416 -2.751 -1.342 1.00 0.00 N ATOM 768 NH2 ARG A 48 8.581 -4.526 -2.459 1.00 0.00 N ATOM 0 H ARG A 48 8.347 2.342 -1.978 1.00 0.00 H new ATOM 0 HA ARG A 48 8.487 1.006 -4.563 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.594 -0.160 -2.052 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.435 -1.194 -2.864 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.713 -0.924 -5.016 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.878 0.092 -4.190 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.769 -2.186 -4.271 1.00 0.00 H new ATOM 0 HD3 ARG A 48 11.378 -1.807 -2.605 1.00 0.00 H new ATOM 0 HE ARG A 48 9.960 -3.735 -4.363 1.00 0.00 H new ATOM 0 HH11 ARG A 48 10.011 -1.923 -1.312 1.00 0.00 H new ATOM 0 HH12 ARG A 48 8.873 -3.019 -0.521 1.00 0.00 H new ATOM 0 HH21 ARG A 48 8.519 -5.093 -3.304 1.00 0.00 H new ATOM 0 HH22 ARG A 48 8.043 -4.783 -1.632 1.00 0.00 H new ATOM 782 N GLN A 49 6.331 -0.459 -3.625 1.00 0.00 N ATOM 783 CA GLN A 49 4.924 -0.772 -3.399 1.00 0.00 C ATOM 784 C GLN A 49 4.753 -1.451 -2.040 1.00 0.00 C ATOM 785 O GLN A 49 5.637 -2.172 -1.580 1.00 0.00 O ATOM 786 CB GLN A 49 4.402 -1.707 -4.491 1.00 0.00 C ATOM 787 CG GLN A 49 3.897 -0.878 -5.675 1.00 0.00 C ATOM 788 CD GLN A 49 4.176 -1.623 -6.976 1.00 0.00 C ATOM 789 OE1 GLN A 49 3.275 -1.822 -7.790 1.00 0.00 O ATOM 790 NE2 GLN A 49 5.383 -2.052 -7.222 1.00 0.00 N ATOM 0 H GLN A 49 6.852 -1.181 -4.123 1.00 0.00 H new ATOM 0 HA GLN A 49 4.358 0.159 -3.421 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.194 -2.381 -4.817 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.597 -2.328 -4.098 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.828 -0.692 -5.572 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.390 0.094 -5.688 1.00 0.00 H new ATOM 0 HE21 GLN A 49 6.130 -1.887 -6.547 1.00 0.00 H new ATOM 0 HE22 GLN A 49 5.580 -2.552 -8.089 1.00 0.00 H new ATOM 799 N VAL A 50 3.611 -1.208 -1.399 1.00 0.00 N ATOM 800 CA VAL A 50 3.350 -1.803 -0.089 1.00 0.00 C ATOM 801 C VAL A 50 1.874 -2.157 0.069 1.00 0.00 C ATOM 802 O VAL A 50 0.997 -1.310 -0.091 1.00 0.00 O ATOM 803 CB VAL A 50 3.736 -0.827 1.028 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.613 -1.514 2.391 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.179 -0.368 0.833 1.00 0.00 C ATOM 0 H VAL A 50 2.863 -0.614 -1.757 1.00 0.00 H new ATOM 0 HA VAL A 50 3.950 -2.710 -0.018 1.00 0.00 H new ATOM 0 HB VAL A 50 3.065 0.032 0.991 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.889 -0.813 3.178 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.584 -1.842 2.542 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.278 -2.377 2.425 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.451 0.326 1.629 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.843 -1.232 0.863 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.275 0.130 -0.132 1.00 0.00 H new ATOM 815 N CYS A 51 1.617 -3.415 0.417 1.00 0.00 N ATOM 816 CA CYS A 51 0.248 -3.872 0.631 1.00 0.00 C ATOM 817 C CYS A 51 -0.260 -3.327 1.962 1.00 0.00 C ATOM 818 O CYS A 51 0.445 -3.380 2.970 1.00 0.00 O ATOM 819 CB CYS A 51 0.191 -5.401 0.672 1.00 0.00 C ATOM 820 SG CYS A 51 -0.088 -6.048 -0.993 1.00 0.00 S ATOM 0 H CYS A 51 2.331 -4.130 0.556 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.372 -3.513 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 51 1.123 -5.798 1.075 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.609 -5.727 1.337 1.00 0.00 H new ATOM 825 N ALA A 52 -1.481 -2.798 1.966 1.00 0.00 N ATOM 826 CA ALA A 52 -2.039 -2.249 3.198 1.00 0.00 C ATOM 827 C ALA A 52 -3.561 -2.214 3.149 1.00 0.00 C ATOM 828 O ALA A 52 -4.157 -1.659 2.226 1.00 0.00 O ATOM 829 CB ALA A 52 -1.520 -0.831 3.431 1.00 0.00 C ATOM 0 H ALA A 52 -2.091 -2.738 1.150 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.726 -2.898 4.015 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -1.945 -0.435 4.353 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -0.433 -0.850 3.511 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -1.811 -0.195 2.595 1.00 0.00 H new ATOM 835 N ASP A 53 -4.181 -2.806 4.167 1.00 0.00 N ATOM 836 CA ASP A 53 -5.638 -2.827 4.246 1.00 0.00 C ATOM 837 C ASP A 53 -6.143 -1.477 4.748 1.00 0.00 C ATOM 838 O ASP A 53 -5.774 -1.025 5.832 1.00 0.00 O ATOM 839 CB ASP A 53 -6.110 -3.930 5.203 1.00 0.00 C ATOM 840 CG ASP A 53 -6.495 -5.178 4.411 1.00 0.00 C ATOM 841 OD1 ASP A 53 -6.972 -5.028 3.298 1.00 0.00 O ATOM 842 OD2 ASP A 53 -6.311 -6.264 4.933 1.00 0.00 O ATOM 0 H ASP A 53 -3.704 -3.272 4.939 1.00 0.00 H new ATOM 0 HA ASP A 53 -6.037 -3.026 3.251 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -5.319 -4.170 5.914 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.964 -3.579 5.783 1.00 0.00 H new ATOM 847 N LYS A 54 -6.989 -0.837 3.946 1.00 0.00 N ATOM 848 CA LYS A 54 -7.538 0.468 4.316 1.00 0.00 C ATOM 849 C LYS A 54 -8.265 0.399 5.659 1.00 0.00 C ATOM 850 O LYS A 54 -8.383 1.400 6.366 1.00 0.00 O ATOM 851 CB LYS A 54 -8.516 0.960 3.246 1.00 0.00 C ATOM 852 CG LYS A 54 -9.573 -0.115 2.985 1.00 0.00 C ATOM 853 CD LYS A 54 -10.863 0.545 2.494 1.00 0.00 C ATOM 854 CE LYS A 54 -12.062 -0.321 2.888 1.00 0.00 C ATOM 855 NZ LYS A 54 -13.232 0.556 3.176 1.00 0.00 N ATOM 0 H LYS A 54 -7.308 -1.194 3.045 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.703 1.163 4.399 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -8.994 1.883 3.573 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -7.979 1.188 2.325 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -9.209 -0.824 2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.765 -0.680 3.897 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -10.962 1.540 2.927 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.831 0.670 1.412 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -12.303 -1.015 2.083 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.819 -0.921 3.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -14.048 -0.031 3.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.998 1.201 3.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -13.468 1.110 2.328 1.00 0.00 H new ATOM 869 N SER A 55 -8.750 -0.794 6.010 1.00 0.00 N ATOM 870 CA SER A 55 -9.459 -0.979 7.275 1.00 0.00 C ATOM 871 C SER A 55 -8.582 -0.562 8.459 1.00 0.00 C ATOM 872 O SER A 55 -9.087 -0.210 9.525 1.00 0.00 O ATOM 873 CB SER A 55 -9.869 -2.442 7.448 1.00 0.00 C ATOM 874 OG SER A 55 -8.951 -3.273 6.752 1.00 0.00 O ATOM 0 H SER A 55 -8.666 -1.637 5.442 1.00 0.00 H new ATOM 0 HA SER A 55 -10.349 -0.350 7.251 1.00 0.00 H new ATOM 0 HB2 SER A 55 -9.885 -2.704 8.506 1.00 0.00 H new ATOM 0 HB3 SER A 55 -10.878 -2.596 7.066 1.00 0.00 H new ATOM 0 HG SER A 55 -9.288 -3.448 5.849 1.00 0.00 H new ATOM 880 N LYS A 56 -7.262 -0.601 8.260 1.00 0.00 N ATOM 881 CA LYS A 56 -6.326 -0.221 9.320 1.00 0.00 C ATOM 882 C LYS A 56 -6.589 1.214 9.774 1.00 0.00 C ATOM 883 O LYS A 56 -7.556 1.846 9.348 1.00 0.00 O ATOM 884 CB LYS A 56 -4.881 -0.338 8.818 1.00 0.00 C ATOM 885 CG LYS A 56 -4.296 -1.691 9.236 1.00 0.00 C ATOM 886 CD LYS A 56 -3.449 -1.520 10.502 1.00 0.00 C ATOM 887 CE LYS A 56 -4.271 -1.917 11.730 1.00 0.00 C ATOM 888 NZ LYS A 56 -3.975 -3.332 12.091 1.00 0.00 N ATOM 0 H LYS A 56 -6.822 -0.888 7.386 1.00 0.00 H new ATOM 0 HA LYS A 56 -6.472 -0.896 10.163 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.854 -0.239 7.733 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -4.277 0.472 9.227 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -5.100 -2.405 9.418 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -3.685 -2.098 8.430 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.553 -2.137 10.438 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.118 -0.485 10.593 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -4.034 -1.260 12.567 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -5.334 -1.798 11.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -4.534 -3.602 12.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -4.222 -3.953 11.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -2.962 -3.431 12.306 1.00 0.00 H new ATOM 902 N ASP A 57 -5.725 1.719 10.648 1.00 0.00 N ATOM 903 CA ASP A 57 -5.884 3.078 11.158 1.00 0.00 C ATOM 904 C ASP A 57 -5.038 4.063 10.357 1.00 0.00 C ATOM 905 O ASP A 57 -5.565 4.955 9.693 1.00 0.00 O ATOM 906 CB ASP A 57 -5.473 3.151 12.630 1.00 0.00 C ATOM 907 CG ASP A 57 -6.547 2.496 13.491 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.714 2.736 13.232 1.00 0.00 O ATOM 909 OD2 ASP A 57 -6.186 1.763 14.397 1.00 0.00 O ATOM 0 H ASP A 57 -4.917 1.216 11.015 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.936 3.346 11.059 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.517 2.648 12.777 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.336 4.190 12.929 1.00 0.00 H new ATOM 914 N TRP A 58 -3.720 3.899 10.430 1.00 0.00 N ATOM 915 CA TRP A 58 -2.820 4.794 9.709 1.00 0.00 C ATOM 916 C TRP A 58 -3.035 4.674 8.202 1.00 0.00 C ATOM 917 O TRP A 58 -2.827 5.629 7.454 1.00 0.00 O ATOM 918 CB TRP A 58 -1.355 4.497 10.051 1.00 0.00 C ATOM 919 CG TRP A 58 -0.991 3.091 9.678 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.178 2.002 10.460 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.362 2.611 8.454 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.700 0.886 9.794 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.189 1.209 8.552 1.00 0.00 C ATOM 924 CE3 TRP A 58 0.071 3.250 7.281 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.397 0.471 7.517 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.659 2.513 6.242 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.822 1.128 6.360 1.00 0.00 C ATOM 0 H TRP A 58 -3.258 3.168 10.971 1.00 0.00 H new ATOM 0 HA TRP A 58 -3.048 5.814 10.020 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.706 5.196 9.524 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.189 4.649 11.117 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.627 2.003 11.442 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.723 -0.060 10.175 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.050 4.318 7.178 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.520 -0.598 7.612 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.988 3.018 5.346 1.00 0.00 H new ATOM 0 HH2 TRP A 58 1.276 0.567 5.557 1.00 0.00 H new ATOM 938 N VAL A 59 -3.462 3.493 7.765 1.00 0.00 N ATOM 939 CA VAL A 59 -3.711 3.268 6.347 1.00 0.00 C ATOM 940 C VAL A 59 -5.004 3.958 5.924 1.00 0.00 C ATOM 941 O VAL A 59 -5.138 4.408 4.788 1.00 0.00 O ATOM 942 CB VAL A 59 -3.807 1.768 6.057 1.00 0.00 C ATOM 943 CG1 VAL A 59 -3.972 1.537 4.552 1.00 0.00 C ATOM 944 CG2 VAL A 59 -2.523 1.090 6.533 1.00 0.00 C ATOM 0 H VAL A 59 -3.641 2.687 8.364 1.00 0.00 H new ATOM 0 HA VAL A 59 -2.881 3.687 5.778 1.00 0.00 H new ATOM 0 HB VAL A 59 -4.668 1.351 6.579 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.040 0.467 4.353 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.881 2.029 4.206 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.113 1.950 4.024 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.580 0.020 6.331 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.670 1.514 6.003 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.402 1.251 7.604 1.00 0.00 H new ATOM 954 N LYS A 60 -5.951 4.046 6.852 1.00 0.00 N ATOM 955 CA LYS A 60 -7.221 4.696 6.556 1.00 0.00 C ATOM 956 C LYS A 60 -6.994 6.174 6.272 1.00 0.00 C ATOM 957 O LYS A 60 -7.534 6.727 5.312 1.00 0.00 O ATOM 958 CB LYS A 60 -8.188 4.552 7.733 1.00 0.00 C ATOM 959 CG LYS A 60 -9.572 5.058 7.324 1.00 0.00 C ATOM 960 CD LYS A 60 -10.646 4.298 8.104 1.00 0.00 C ATOM 961 CE LYS A 60 -12.009 4.952 7.869 1.00 0.00 C ATOM 962 NZ LYS A 60 -13.030 4.299 8.736 1.00 0.00 N ATOM 0 H LYS A 60 -5.866 3.682 7.801 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.655 4.215 5.679 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.248 3.508 8.042 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.821 5.118 8.590 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.653 6.127 7.521 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.719 4.920 6.253 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.672 3.256 7.786 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.408 4.301 9.168 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -11.956 6.018 8.091 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.293 4.859 6.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.957 4.744 8.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -13.087 3.287 8.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.760 4.410 9.734 1.00 0.00 H new ATOM 976 N LYS A 61 -6.179 6.807 7.108 1.00 0.00 N ATOM 977 CA LYS A 61 -5.876 8.223 6.928 1.00 0.00 C ATOM 978 C LYS A 61 -5.129 8.429 5.616 1.00 0.00 C ATOM 979 O LYS A 61 -5.278 9.456 4.955 1.00 0.00 O ATOM 980 CB LYS A 61 -5.021 8.746 8.083 1.00 0.00 C ATOM 981 CG LYS A 61 -5.365 10.212 8.350 1.00 0.00 C ATOM 982 CD LYS A 61 -6.486 10.293 9.389 1.00 0.00 C ATOM 983 CE LYS A 61 -6.295 11.541 10.253 1.00 0.00 C ATOM 984 NZ LYS A 61 -6.214 12.743 9.377 1.00 0.00 N ATOM 0 H LYS A 61 -5.721 6.370 7.908 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.816 8.774 6.908 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.198 8.151 8.979 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.963 8.648 7.839 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.484 10.744 8.708 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -5.676 10.698 7.425 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -7.455 10.328 8.891 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -6.481 9.401 10.015 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -7.125 11.643 10.952 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.386 11.449 10.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -6.357 13.600 9.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.278 12.780 8.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -6.951 12.689 8.645 1.00 0.00 H new ATOM 998 N LEU A 62 -4.330 7.433 5.239 1.00 0.00 N ATOM 999 CA LEU A 62 -3.573 7.507 3.994 1.00 0.00 C ATOM 1000 C LEU A 62 -4.527 7.569 2.812 1.00 0.00 C ATOM 1001 O LEU A 62 -4.462 8.475 1.984 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.689 6.276 3.823 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.376 6.292 4.596 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.737 4.908 4.509 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.435 7.330 3.980 1.00 0.00 C ATOM 0 H LEU A 62 -4.191 6.574 5.772 1.00 0.00 H new ATOM 0 HA LEU A 62 -2.952 8.402 4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.258 5.398 4.128 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.464 6.158 2.763 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.561 6.549 5.639 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.204 4.907 5.059 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.411 4.168 4.941 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.548 4.660 3.465 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.505 7.342 4.532 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.241 7.072 2.939 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.898 8.316 4.030 1.00 0.00 H new ATOM 1017 N MET A 63 -5.416 6.580 2.747 1.00 0.00 N ATOM 1018 CA MET A 63 -6.397 6.503 1.660 1.00 0.00 C ATOM 1019 C MET A 63 -7.134 7.830 1.490 1.00 0.00 C ATOM 1020 O MET A 63 -7.323 8.315 0.375 1.00 0.00 O ATOM 1021 CB MET A 63 -7.422 5.402 1.943 1.00 0.00 C ATOM 1022 CG MET A 63 -6.722 4.039 1.998 1.00 0.00 C ATOM 1023 SD MET A 63 -6.025 3.632 0.376 1.00 0.00 S ATOM 1024 CE MET A 63 -7.498 2.847 -0.320 1.00 0.00 C ATOM 0 H MET A 63 -5.480 5.824 3.428 1.00 0.00 H new ATOM 0 HA MET A 63 -5.853 6.276 0.743 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.929 5.599 2.888 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.187 5.397 1.166 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.931 4.057 2.748 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.431 3.269 2.301 1.00 0.00 H new ATOM 0 HE1 MET A 63 -7.223 2.285 -1.213 1.00 0.00 H new ATOM 0 HE2 MET A 63 -7.932 2.170 0.416 1.00 0.00 H new ATOM 0 HE3 MET A 63 -8.228 3.612 -0.584 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.536 8.411 2.613 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.241 9.690 2.585 1.00 0.00 C ATOM 1036 C GLN A 64 -7.261 10.835 2.340 1.00 0.00 C ATOM 1037 O GLN A 64 -7.620 11.868 1.776 1.00 0.00 O ATOM 1038 CB GLN A 64 -8.967 9.929 3.911 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.020 8.839 4.122 1.00 0.00 C ATOM 1040 CD GLN A 64 -10.663 9.012 5.493 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -10.633 8.102 6.320 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.252 10.140 5.786 1.00 0.00 N ATOM 0 H GLN A 64 -7.389 8.024 3.545 1.00 0.00 H new ATOM 0 HA GLN A 64 -8.968 9.656 1.774 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.253 9.924 4.735 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -9.441 10.911 3.906 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.780 8.897 3.342 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.559 7.854 4.046 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.277 10.895 5.101 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.687 10.266 6.700 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.017 10.642 2.778 1.00 0.00 N ATOM 1052 CA GLN A 65 -4.987 11.664 2.609 1.00 0.00 C ATOM 1053 C GLN A 65 -4.513 11.730 1.160 1.00 0.00 C ATOM 1054 O GLN A 65 -4.145 12.795 0.662 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.789 11.357 3.511 1.00 0.00 C ATOM 1056 CG GLN A 65 -4.021 11.964 4.900 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.221 13.255 5.039 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -2.036 13.298 4.711 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -3.805 14.323 5.513 1.00 0.00 N ATOM 0 H GLN A 65 -5.701 9.794 3.249 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.422 12.625 2.883 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.650 10.279 3.593 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -2.878 11.764 3.073 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -5.082 12.165 5.046 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.722 11.255 5.672 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -4.787 14.289 5.785 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -3.279 15.191 5.611 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.524 10.582 0.487 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.093 10.524 -0.905 1.00 0.00 C ATOM 1070 C LEU A 66 -5.303 10.321 -1.815 1.00 0.00 C ATOM 1071 O LEU A 66 -6.299 9.729 -1.398 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.112 9.368 -1.116 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.701 9.595 -0.560 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -1.781 9.987 0.917 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -0.887 8.304 -0.697 1.00 0.00 C ATOM 0 H LEU A 66 -4.823 9.689 0.879 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.598 11.464 -1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.527 8.472 -0.654 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -3.036 9.169 -2.185 1.00 0.00 H new ATOM 0 HG LEU A 66 -1.219 10.397 -1.120 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -0.775 10.147 1.306 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -2.360 10.905 1.019 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.265 9.189 1.480 1.00 0.00 H new ATOM 0 HD21 LEU A 66 0.117 8.463 -0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -1.375 7.505 -0.138 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.823 8.024 -1.748 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.245 10.797 -3.067 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.371 10.629 -3.997 1.00 0.00 C ATOM 1089 C PRO A 67 -6.446 9.195 -4.535 1.00 0.00 C ATOM 1090 O PRO A 67 -7.113 8.348 -3.941 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.058 11.656 -5.085 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.556 11.909 -5.034 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.076 11.511 -3.635 1.00 0.00 C ATOM 0 HA PRO A 67 -7.348 10.787 -3.541 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.354 11.283 -6.065 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -6.611 12.580 -4.915 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.042 11.325 -5.798 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.336 12.958 -5.232 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.195 10.871 -3.678 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -3.807 12.383 -3.038 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.742 8.914 -5.639 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.740 7.566 -6.205 1.00 0.00 C ATOM 1103 C VAL A 68 -4.868 7.526 -7.467 1.00 0.00 C ATOM 1104 O VAL A 68 -4.568 8.561 -8.063 1.00 0.00 O ATOM 1105 CB VAL A 68 -7.198 7.084 -6.486 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.610 7.252 -7.961 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -7.317 5.610 -6.091 1.00 0.00 C ATOM 0 H VAL A 68 -5.176 9.592 -6.149 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.308 6.875 -5.481 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.869 7.706 -5.894 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.633 6.900 -8.095 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.549 8.304 -8.238 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.940 6.670 -8.594 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.332 5.263 -6.283 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.614 5.018 -6.677 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.090 5.498 -5.031 1.00 0.00 H new ATOM 1117 N THR A 69 -4.470 6.321 -7.863 1.00 0.00 N ATOM 1118 CA THR A 69 -3.641 6.158 -9.051 1.00 0.00 C ATOM 1119 C THR A 69 -4.161 5.009 -9.910 1.00 0.00 C ATOM 1120 O THR A 69 -4.621 3.989 -9.396 1.00 0.00 O ATOM 1121 CB THR A 69 -2.190 5.871 -8.660 1.00 0.00 C ATOM 1122 OG1 THR A 69 -1.428 5.611 -9.831 1.00 0.00 O ATOM 1123 CG2 THR A 69 -2.131 4.655 -7.731 1.00 0.00 C ATOM 0 H THR A 69 -4.705 5.452 -7.384 1.00 0.00 H new ATOM 0 HA THR A 69 -3.685 7.087 -9.620 1.00 0.00 H new ATOM 0 HB THR A 69 -1.780 6.737 -8.141 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.498 5.429 -9.582 1.00 0.00 H new ATOM 0 HG21 THR A 69 -1.095 4.457 -7.457 1.00 0.00 H new ATOM 0 HG22 THR A 69 -2.712 4.856 -6.831 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.544 3.786 -8.243 1.00 0.00 H new