USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=11 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 -47:sc= 0.646 USER MOD Single : A 16 GLN : amide:sc= -4.96 K(o=-5,f=-10!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -2.66 K(o=-2.7,f=-7!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 96:sc= -1.15 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.116 X(o=-0.12,f=-0.11) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot -22:sc= -3.3 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl 171:sc= -7.78! (180deg=-7.9!) USER MOD Single : A 64 GLN : amide:sc= -0.074 X(o=-0.074,f=-0.0032) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 163 N CYS A 11 -2.695 -9.762 -5.405 1.00 0.00 N ATOM 164 CA CYS A 11 -3.106 -10.151 -4.057 1.00 0.00 C ATOM 165 C CYS A 11 -2.002 -9.848 -3.048 1.00 0.00 C ATOM 166 O CYS A 11 -0.981 -9.248 -3.384 1.00 0.00 O ATOM 167 CB CYS A 11 -3.429 -11.644 -4.013 1.00 0.00 C ATOM 168 SG CYS A 11 -4.682 -12.043 -5.260 1.00 0.00 S ATOM 0 HA CYS A 11 -3.995 -9.577 -3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.525 -12.226 -4.194 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.790 -11.917 -3.022 1.00 0.00 H new ATOM 173 N CYS A 12 -2.219 -10.269 -1.805 1.00 0.00 N ATOM 174 CA CYS A 12 -1.234 -10.035 -0.753 1.00 0.00 C ATOM 175 C CYS A 12 -1.608 -10.815 0.506 1.00 0.00 C ATOM 176 O CYS A 12 -2.613 -10.529 1.156 1.00 0.00 O ATOM 177 CB CYS A 12 -1.159 -8.538 -0.418 1.00 0.00 C ATOM 178 SG CYS A 12 0.565 -8.046 -0.154 1.00 0.00 S ATOM 0 H CYS A 12 -3.056 -10.767 -1.504 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.262 -10.374 -1.112 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.592 -7.953 -1.230 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.747 -8.327 0.476 1.00 0.00 H new ATOM 183 N LEU A 13 -0.785 -11.806 0.839 1.00 0.00 N ATOM 184 CA LEU A 13 -1.035 -12.625 2.021 1.00 0.00 C ATOM 185 C LEU A 13 -0.729 -11.838 3.291 1.00 0.00 C ATOM 186 O LEU A 13 -1.370 -12.026 4.325 1.00 0.00 O ATOM 187 CB LEU A 13 -0.167 -13.884 1.994 1.00 0.00 C ATOM 188 CG LEU A 13 -0.413 -14.817 0.809 1.00 0.00 C ATOM 189 CD1 LEU A 13 0.443 -14.375 -0.380 1.00 0.00 C ATOM 190 CD2 LEU A 13 -0.038 -16.248 1.201 1.00 0.00 C ATOM 0 H LEU A 13 0.052 -12.059 0.314 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.087 -12.909 2.015 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.881 -13.584 1.988 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.334 -14.441 2.916 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.466 -14.778 0.531 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.266 -15.042 -1.224 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.177 -13.356 -0.661 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.497 -14.412 -0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.213 -16.914 0.356 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.015 -16.285 1.480 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.649 -16.566 2.046 1.00 0.00 H new ATOM 202 N GLY A 14 0.258 -10.952 3.201 1.00 0.00 N ATOM 203 CA GLY A 14 0.645 -10.137 4.350 1.00 0.00 C ATOM 204 C GLY A 14 0.632 -8.656 3.991 1.00 0.00 C ATOM 205 O GLY A 14 0.505 -8.284 2.825 1.00 0.00 O ATOM 0 H GLY A 14 0.800 -10.780 2.354 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.038 -10.321 5.179 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.640 -10.425 4.688 1.00 0.00 H new ATOM 209 N TYR A 15 0.767 -7.812 5.012 1.00 0.00 N ATOM 210 CA TYR A 15 0.770 -6.368 4.797 1.00 0.00 C ATOM 211 C TYR A 15 1.987 -5.735 5.464 1.00 0.00 C ATOM 212 O TYR A 15 2.836 -6.429 6.023 1.00 0.00 O ATOM 213 CB TYR A 15 -0.501 -5.739 5.372 1.00 0.00 C ATOM 214 CG TYR A 15 -1.706 -6.315 4.669 1.00 0.00 C ATOM 215 CD1 TYR A 15 -2.168 -7.594 5.002 1.00 0.00 C ATOM 216 CD2 TYR A 15 -2.363 -5.570 3.682 1.00 0.00 C ATOM 217 CE1 TYR A 15 -3.285 -8.127 4.348 1.00 0.00 C ATOM 218 CE2 TYR A 15 -3.480 -6.103 3.028 1.00 0.00 C ATOM 219 CZ TYR A 15 -3.941 -7.382 3.361 1.00 0.00 C ATOM 220 OH TYR A 15 -5.042 -7.909 2.717 1.00 0.00 O ATOM 0 H TYR A 15 0.874 -8.099 5.985 1.00 0.00 H new ATOM 0 HA TYR A 15 0.809 -6.186 3.723 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -0.564 -5.933 6.443 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -0.474 -4.657 5.245 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -1.663 -8.169 5.763 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -2.008 -4.583 3.425 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -3.641 -9.114 4.605 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -3.986 -5.528 2.267 1.00 0.00 H new ATOM 0 HH TYR A 15 -4.850 -8.829 2.441 1.00 0.00 H new ATOM 230 N GLN A 16 2.064 -4.408 5.399 1.00 0.00 N ATOM 231 CA GLN A 16 3.188 -3.692 6.000 1.00 0.00 C ATOM 232 C GLN A 16 3.234 -3.935 7.503 1.00 0.00 C ATOM 233 O GLN A 16 4.299 -4.169 8.074 1.00 0.00 O ATOM 234 CB GLN A 16 3.072 -2.183 5.752 1.00 0.00 C ATOM 235 CG GLN A 16 4.473 -1.583 5.598 1.00 0.00 C ATOM 236 CD GLN A 16 5.199 -1.619 6.937 1.00 0.00 C ATOM 237 OE1 GLN A 16 4.948 -0.787 7.808 1.00 0.00 O ATOM 238 NE2 GLN A 16 6.096 -2.542 7.155 1.00 0.00 N ATOM 0 H GLN A 16 1.372 -3.813 4.943 1.00 0.00 H new ATOM 0 HA GLN A 16 4.100 -4.067 5.536 1.00 0.00 H new ATOM 0 HB2 GLN A 16 2.483 -1.995 4.854 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.549 -1.706 6.581 1.00 0.00 H new ATOM 0 HG2 GLN A 16 5.038 -2.142 4.852 1.00 0.00 H new ATOM 0 HG3 GLN A 16 4.402 -0.556 5.240 1.00 0.00 H new ATOM 0 HE21 GLN A 16 6.304 -3.232 6.433 1.00 0.00 H new ATOM 0 HE22 GLN A 16 6.589 -2.574 8.047 1.00 0.00 H new ATOM 247 N LYS A 17 2.056 -3.861 8.135 1.00 0.00 N ATOM 248 CA LYS A 17 1.911 -4.057 9.592 1.00 0.00 C ATOM 249 C LYS A 17 2.158 -2.751 10.350 1.00 0.00 C ATOM 250 O LYS A 17 1.413 -2.407 11.268 1.00 0.00 O ATOM 251 CB LYS A 17 2.857 -5.140 10.136 1.00 0.00 C ATOM 252 CG LYS A 17 2.382 -5.586 11.520 1.00 0.00 C ATOM 253 CD LYS A 17 3.334 -6.650 12.069 1.00 0.00 C ATOM 254 CE LYS A 17 4.514 -5.969 12.766 1.00 0.00 C ATOM 255 NZ LYS A 17 5.071 -6.882 13.804 1.00 0.00 N ATOM 0 H LYS A 17 1.176 -3.665 7.657 1.00 0.00 H new ATOM 0 HA LYS A 17 0.885 -4.388 9.753 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.881 -5.992 9.456 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.874 -4.752 10.197 1.00 0.00 H new ATOM 0 HG2 LYS A 17 2.346 -4.732 12.196 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.370 -5.986 11.457 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.808 -7.297 12.771 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.693 -7.284 11.259 1.00 0.00 H new ATOM 0 HE2 LYS A 17 5.284 -5.716 12.037 1.00 0.00 H new ATOM 0 HE3 LYS A 17 4.190 -5.035 13.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.873 -6.420 14.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.334 -7.102 14.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.395 -7.762 13.355 1.00 0.00 H new ATOM 269 N ARG A 18 3.202 -2.026 9.960 1.00 0.00 N ATOM 270 CA ARG A 18 3.523 -0.761 10.614 1.00 0.00 C ATOM 271 C ARG A 18 3.053 0.415 9.753 1.00 0.00 C ATOM 272 O ARG A 18 2.821 0.255 8.554 1.00 0.00 O ATOM 273 CB ARG A 18 5.031 -0.642 10.846 1.00 0.00 C ATOM 274 CG ARG A 18 5.439 -1.532 12.022 1.00 0.00 C ATOM 275 CD ARG A 18 5.891 -2.895 11.498 1.00 0.00 C ATOM 276 NE ARG A 18 6.929 -3.463 12.363 1.00 0.00 N ATOM 277 CZ ARG A 18 8.204 -3.050 12.312 1.00 0.00 C ATOM 278 NH1 ARG A 18 8.583 -2.112 11.477 1.00 0.00 N ATOM 279 NH2 ARG A 18 9.084 -3.594 13.108 1.00 0.00 N ATOM 0 H ARG A 18 3.834 -2.288 9.203 1.00 0.00 H new ATOM 0 HA ARG A 18 3.010 -0.738 11.575 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.572 -0.938 9.947 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.297 0.395 11.051 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.245 -1.062 12.585 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.600 -1.654 12.707 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.039 -3.573 11.450 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.273 -2.792 10.482 1.00 0.00 H new ATOM 0 HE ARG A 18 6.674 -4.196 13.025 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.903 -1.682 10.850 1.00 0.00 H new ATOM 0 HH12 ARG A 18 9.558 -1.813 11.455 1.00 0.00 H new ATOM 0 HH21 ARG A 18 8.799 -4.325 13.760 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.057 -3.288 13.078 1.00 0.00 H new ATOM 293 N PRO A 19 2.899 1.610 10.344 1.00 0.00 N ATOM 294 CA PRO A 19 2.447 2.795 9.597 1.00 0.00 C ATOM 295 C PRO A 19 3.580 3.511 8.867 1.00 0.00 C ATOM 296 O PRO A 19 4.681 3.667 9.394 1.00 0.00 O ATOM 297 CB PRO A 19 1.868 3.670 10.701 1.00 0.00 C ATOM 298 CG PRO A 19 2.531 3.245 12.007 1.00 0.00 C ATOM 299 CD PRO A 19 3.155 1.864 11.780 1.00 0.00 C ATOM 0 HA PRO A 19 1.743 2.544 8.804 1.00 0.00 H new ATOM 0 HB2 PRO A 19 2.059 4.724 10.497 1.00 0.00 H new ATOM 0 HB3 PRO A 19 0.786 3.548 10.761 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.293 3.966 12.302 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.799 3.207 12.814 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.221 1.862 12.006 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.694 1.105 12.412 1.00 0.00 H new ATOM 307 N LEU A 20 3.289 3.946 7.642 1.00 0.00 N ATOM 308 CA LEU A 20 4.284 4.648 6.832 1.00 0.00 C ATOM 309 C LEU A 20 3.940 6.141 6.750 1.00 0.00 C ATOM 310 O LEU A 20 2.767 6.511 6.798 1.00 0.00 O ATOM 311 CB LEU A 20 4.344 4.071 5.408 1.00 0.00 C ATOM 312 CG LEU A 20 3.921 2.604 5.262 1.00 0.00 C ATOM 313 CD1 LEU A 20 4.113 2.159 3.811 1.00 0.00 C ATOM 314 CD2 LEU A 20 4.780 1.728 6.181 1.00 0.00 C ATOM 0 H LEU A 20 2.382 3.827 7.192 1.00 0.00 H new ATOM 0 HA LEU A 20 5.255 4.516 7.310 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.708 4.678 4.764 1.00 0.00 H new ATOM 0 HB3 LEU A 20 5.364 4.174 5.038 1.00 0.00 H new ATOM 0 HG LEU A 20 2.872 2.501 5.539 1.00 0.00 H new ATOM 0 HD11 LEU A 20 3.812 1.116 3.707 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.502 2.780 3.156 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.162 2.263 3.534 1.00 0.00 H new ATOM 0 HD21 LEU A 20 4.478 0.686 6.076 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.830 1.831 5.906 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.644 2.043 7.216 1.00 0.00 H new ATOM 326 N PRO A 21 4.950 7.019 6.625 1.00 0.00 N ATOM 327 CA PRO A 21 4.711 8.471 6.537 1.00 0.00 C ATOM 328 C PRO A 21 4.369 8.929 5.122 1.00 0.00 C ATOM 329 O PRO A 21 5.038 8.563 4.156 1.00 0.00 O ATOM 330 CB PRO A 21 6.053 9.047 6.974 1.00 0.00 C ATOM 331 CG PRO A 21 7.108 7.978 6.704 1.00 0.00 C ATOM 332 CD PRO A 21 6.380 6.637 6.563 1.00 0.00 C ATOM 0 HA PRO A 21 3.861 8.790 7.140 1.00 0.00 H new ATOM 0 HB2 PRO A 21 6.279 9.959 6.422 1.00 0.00 H new ATOM 0 HB3 PRO A 21 6.033 9.311 8.031 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.664 8.209 5.796 1.00 0.00 H new ATOM 0 HG3 PRO A 21 7.831 7.938 7.519 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.624 6.143 5.622 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.648 5.948 7.364 1.00 0.00 H new ATOM 340 N GLN A 22 3.327 9.749 5.014 1.00 0.00 N ATOM 341 CA GLN A 22 2.912 10.272 3.713 1.00 0.00 C ATOM 342 C GLN A 22 3.909 11.320 3.194 1.00 0.00 C ATOM 343 O GLN A 22 3.819 11.757 2.046 1.00 0.00 O ATOM 344 CB GLN A 22 1.526 10.914 3.816 1.00 0.00 C ATOM 345 CG GLN A 22 1.009 11.254 2.415 1.00 0.00 C ATOM 346 CD GLN A 22 1.244 12.734 2.120 1.00 0.00 C ATOM 347 OE1 GLN A 22 2.071 13.381 2.763 1.00 0.00 O ATOM 348 NE2 GLN A 22 0.558 13.315 1.174 1.00 0.00 N ATOM 0 H GLN A 22 2.759 10.064 5.801 1.00 0.00 H new ATOM 0 HA GLN A 22 2.881 9.435 3.016 1.00 0.00 H new ATOM 0 HB2 GLN A 22 0.835 10.233 4.314 1.00 0.00 H new ATOM 0 HB3 GLN A 22 1.577 11.817 4.424 1.00 0.00 H new ATOM 0 HG2 GLN A 22 1.518 10.641 1.671 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -0.054 11.024 2.344 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -0.128 12.781 0.640 1.00 0.00 H new ATOM 0 HE22 GLN A 22 0.708 14.303 0.969 1.00 0.00 H new ATOM 357 N VAL A 23 4.857 11.721 4.049 1.00 0.00 N ATOM 358 CA VAL A 23 5.860 12.717 3.675 1.00 0.00 C ATOM 359 C VAL A 23 6.577 12.341 2.370 1.00 0.00 C ATOM 360 O VAL A 23 7.116 13.205 1.678 1.00 0.00 O ATOM 361 CB VAL A 23 6.886 12.858 4.812 1.00 0.00 C ATOM 362 CG1 VAL A 23 7.618 11.529 5.025 1.00 0.00 C ATOM 363 CG2 VAL A 23 7.904 13.948 4.470 1.00 0.00 C ATOM 0 H VAL A 23 4.948 11.370 5.002 1.00 0.00 H new ATOM 0 HA VAL A 23 5.350 13.666 3.510 1.00 0.00 H new ATOM 0 HB VAL A 23 6.358 13.132 5.726 1.00 0.00 H new ATOM 0 HG11 VAL A 23 8.343 11.638 5.832 1.00 0.00 H new ATOM 0 HG12 VAL A 23 6.897 10.754 5.287 1.00 0.00 H new ATOM 0 HG13 VAL A 23 8.136 11.248 4.108 1.00 0.00 H new ATOM 0 HG21 VAL A 23 8.626 14.039 5.282 1.00 0.00 H new ATOM 0 HG22 VAL A 23 8.425 13.684 3.550 1.00 0.00 H new ATOM 0 HG23 VAL A 23 7.388 14.898 4.335 1.00 0.00 H new ATOM 373 N LEU A 24 6.587 11.049 2.042 1.00 0.00 N ATOM 374 CA LEU A 24 7.255 10.598 0.817 1.00 0.00 C ATOM 375 C LEU A 24 6.339 9.730 -0.057 1.00 0.00 C ATOM 376 O LEU A 24 6.752 9.269 -1.122 1.00 0.00 O ATOM 377 CB LEU A 24 8.548 9.828 1.156 1.00 0.00 C ATOM 378 CG LEU A 24 8.407 8.352 1.588 1.00 0.00 C ATOM 379 CD1 LEU A 24 7.219 8.177 2.538 1.00 0.00 C ATOM 380 CD2 LEU A 24 8.209 7.469 0.353 1.00 0.00 C ATOM 0 H LEU A 24 6.151 10.309 2.592 1.00 0.00 H new ATOM 0 HA LEU A 24 7.507 11.490 0.244 1.00 0.00 H new ATOM 0 HB2 LEU A 24 9.198 9.862 0.282 1.00 0.00 H new ATOM 0 HB3 LEU A 24 9.059 10.365 1.955 1.00 0.00 H new ATOM 0 HG LEU A 24 9.317 8.056 2.109 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.138 7.130 2.830 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.370 8.791 3.426 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.302 8.486 2.035 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.110 6.428 0.662 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.307 7.778 -0.175 1.00 0.00 H new ATOM 0 HD23 LEU A 24 9.069 7.571 -0.309 1.00 0.00 H new ATOM 392 N LEU A 25 5.101 9.508 0.386 1.00 0.00 N ATOM 393 CA LEU A 25 4.171 8.694 -0.391 1.00 0.00 C ATOM 394 C LEU A 25 3.641 9.486 -1.585 1.00 0.00 C ATOM 395 O LEU A 25 3.864 10.691 -1.693 1.00 0.00 O ATOM 396 CB LEU A 25 2.997 8.249 0.483 1.00 0.00 C ATOM 397 CG LEU A 25 2.415 6.871 0.156 1.00 0.00 C ATOM 398 CD1 LEU A 25 3.531 5.823 0.140 1.00 0.00 C ATOM 399 CD2 LEU A 25 1.387 6.499 1.223 1.00 0.00 C ATOM 0 H LEU A 25 4.726 9.873 1.261 1.00 0.00 H new ATOM 0 HA LEU A 25 4.705 7.815 -0.751 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.321 8.249 1.524 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.202 8.989 0.397 1.00 0.00 H new ATOM 0 HG LEU A 25 1.941 6.902 -0.825 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.109 4.846 -0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.269 6.089 -0.616 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.010 5.787 1.118 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.967 5.519 0.998 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.870 6.471 2.200 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.589 7.241 1.234 1.00 0.00 H new ATOM 411 N SER A 26 2.944 8.794 -2.483 1.00 0.00 N ATOM 412 CA SER A 26 2.395 9.446 -3.669 1.00 0.00 C ATOM 413 C SER A 26 0.901 9.163 -3.806 1.00 0.00 C ATOM 414 O SER A 26 0.111 10.062 -4.101 1.00 0.00 O ATOM 415 CB SER A 26 3.110 8.952 -4.927 1.00 0.00 C ATOM 416 OG SER A 26 3.165 10.005 -5.880 1.00 0.00 O ATOM 0 H SER A 26 2.748 7.795 -2.414 1.00 0.00 H new ATOM 0 HA SER A 26 2.547 10.519 -3.556 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.117 8.617 -4.679 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.583 8.094 -5.346 1.00 0.00 H new ATOM 0 HG SER A 26 3.624 9.692 -6.687 1.00 0.00 H new ATOM 422 N SER A 27 0.520 7.905 -3.598 1.00 0.00 N ATOM 423 CA SER A 27 -0.886 7.519 -3.709 1.00 0.00 C ATOM 424 C SER A 27 -1.068 6.044 -3.360 1.00 0.00 C ATOM 425 O SER A 27 -0.142 5.379 -2.897 1.00 0.00 O ATOM 426 CB SER A 27 -1.391 7.757 -5.134 1.00 0.00 C ATOM 427 OG SER A 27 -0.768 6.830 -6.014 1.00 0.00 O ATOM 0 H SER A 27 1.154 7.144 -3.355 1.00 0.00 H new ATOM 0 HA SER A 27 -1.458 8.129 -3.010 1.00 0.00 H new ATOM 0 HB2 SER A 27 -2.474 7.641 -5.172 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.168 8.778 -5.445 1.00 0.00 H new ATOM 0 HG SER A 27 -1.091 6.979 -6.927 1.00 0.00 H new ATOM 433 N TRP A 28 -2.278 5.545 -3.591 1.00 0.00 N ATOM 434 CA TRP A 28 -2.597 4.147 -3.307 1.00 0.00 C ATOM 435 C TRP A 28 -3.524 3.600 -4.388 1.00 0.00 C ATOM 436 O TRP A 28 -4.333 4.336 -4.953 1.00 0.00 O ATOM 437 CB TRP A 28 -3.290 4.020 -1.943 1.00 0.00 C ATOM 438 CG TRP A 28 -4.474 4.935 -1.903 1.00 0.00 C ATOM 439 CD1 TRP A 28 -4.442 6.230 -1.515 1.00 0.00 C ATOM 440 CD2 TRP A 28 -5.856 4.650 -2.269 1.00 0.00 C ATOM 441 NE1 TRP A 28 -5.715 6.761 -1.622 1.00 0.00 N ATOM 442 CE2 TRP A 28 -6.621 5.825 -2.083 1.00 0.00 C ATOM 443 CE3 TRP A 28 -6.514 3.498 -2.741 1.00 0.00 C ATOM 444 CZ2 TRP A 28 -7.989 5.855 -2.358 1.00 0.00 C ATOM 445 CZ3 TRP A 28 -7.889 3.526 -3.016 1.00 0.00 C ATOM 446 CH2 TRP A 28 -8.625 4.703 -2.827 1.00 0.00 C ATOM 0 H TRP A 28 -3.054 6.085 -3.973 1.00 0.00 H new ATOM 0 HA TRP A 28 -1.668 3.578 -3.291 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.606 2.990 -1.777 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.594 4.272 -1.143 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.566 6.763 -1.177 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.955 7.725 -1.389 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.956 2.586 -2.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -8.553 6.764 -2.209 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -8.383 2.635 -3.375 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.683 4.720 -3.044 1.00 0.00 H new ATOM 457 N TYR A 29 -3.409 2.304 -4.674 1.00 0.00 N ATOM 458 CA TYR A 29 -4.260 1.695 -5.694 1.00 0.00 C ATOM 459 C TYR A 29 -4.955 0.436 -5.137 1.00 0.00 C ATOM 460 O TYR A 29 -4.336 -0.344 -4.415 1.00 0.00 O ATOM 461 CB TYR A 29 -3.437 1.375 -6.964 1.00 0.00 C ATOM 462 CG TYR A 29 -2.678 0.067 -6.847 1.00 0.00 C ATOM 463 CD1 TYR A 29 -3.335 -1.143 -7.104 1.00 0.00 C ATOM 464 CD2 TYR A 29 -1.321 0.065 -6.502 1.00 0.00 C ATOM 465 CE1 TYR A 29 -2.637 -2.352 -7.016 1.00 0.00 C ATOM 466 CE2 TYR A 29 -0.624 -1.145 -6.412 1.00 0.00 C ATOM 467 CZ TYR A 29 -1.281 -2.353 -6.669 1.00 0.00 C ATOM 468 OH TYR A 29 -0.592 -3.545 -6.582 1.00 0.00 O ATOM 0 H TYR A 29 -2.750 1.668 -4.225 1.00 0.00 H new ATOM 0 HA TYR A 29 -5.038 2.406 -5.973 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.105 1.329 -7.824 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.732 2.185 -7.151 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.382 -1.143 -7.370 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -0.812 0.997 -6.305 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.144 -3.284 -7.216 1.00 0.00 H new ATOM 0 HE2 TYR A 29 0.422 -1.146 -6.144 1.00 0.00 H new ATOM 0 HH TYR A 29 0.339 -3.367 -6.332 1.00 0.00 H new ATOM 478 N PRO A 30 -6.247 0.222 -5.455 1.00 0.00 N ATOM 479 CA PRO A 30 -6.984 -0.951 -4.950 1.00 0.00 C ATOM 480 C PRO A 30 -6.721 -2.215 -5.765 1.00 0.00 C ATOM 481 O PRO A 30 -6.496 -2.163 -6.974 1.00 0.00 O ATOM 482 CB PRO A 30 -8.435 -0.511 -5.094 1.00 0.00 C ATOM 483 CG PRO A 30 -8.473 0.564 -6.175 1.00 0.00 C ATOM 484 CD PRO A 30 -7.051 1.115 -6.323 1.00 0.00 C ATOM 0 HA PRO A 30 -6.691 -1.219 -3.935 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -9.068 -1.355 -5.368 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.815 -0.121 -4.150 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.823 0.147 -7.119 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.166 1.359 -5.901 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.712 1.081 -7.358 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -6.987 2.154 -6.000 1.00 0.00 H new ATOM 492 N THR A 31 -6.757 -3.354 -5.079 1.00 0.00 N ATOM 493 CA THR A 31 -6.527 -4.640 -5.730 1.00 0.00 C ATOM 494 C THR A 31 -7.693 -4.981 -6.655 1.00 0.00 C ATOM 495 O THR A 31 -8.617 -4.187 -6.827 1.00 0.00 O ATOM 496 CB THR A 31 -6.380 -5.741 -4.680 1.00 0.00 C ATOM 497 OG1 THR A 31 -7.356 -5.552 -3.666 1.00 0.00 O ATOM 498 CG2 THR A 31 -4.983 -5.675 -4.064 1.00 0.00 C ATOM 0 H THR A 31 -6.942 -3.413 -4.078 1.00 0.00 H new ATOM 0 HA THR A 31 -5.610 -4.570 -6.316 1.00 0.00 H new ATOM 0 HB THR A 31 -6.522 -6.715 -5.148 1.00 0.00 H new ATOM 0 HG1 THR A 31 -8.138 -6.112 -3.856 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.878 -6.460 -3.315 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.234 -5.815 -4.844 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.839 -4.703 -3.593 1.00 0.00 H new ATOM 506 N SER A 32 -7.640 -6.171 -7.251 1.00 0.00 N ATOM 507 CA SER A 32 -8.701 -6.597 -8.159 1.00 0.00 C ATOM 508 C SER A 32 -9.935 -7.061 -7.370 1.00 0.00 C ATOM 509 O SER A 32 -10.818 -6.258 -7.073 1.00 0.00 O ATOM 510 CB SER A 32 -8.202 -7.714 -9.083 1.00 0.00 C ATOM 511 OG SER A 32 -7.760 -7.147 -10.309 1.00 0.00 O ATOM 0 H SER A 32 -6.887 -6.847 -7.124 1.00 0.00 H new ATOM 0 HA SER A 32 -8.988 -5.744 -8.774 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.387 -8.259 -8.606 1.00 0.00 H new ATOM 0 HB3 SER A 32 -9.001 -8.432 -9.268 1.00 0.00 H new ATOM 0 HG SER A 32 -7.439 -7.858 -10.901 1.00 0.00 H new ATOM 517 N GLN A 33 -9.994 -8.356 -7.027 1.00 0.00 N ATOM 518 CA GLN A 33 -11.134 -8.887 -6.272 1.00 0.00 C ATOM 519 C GLN A 33 -10.993 -10.396 -6.072 1.00 0.00 C ATOM 520 O GLN A 33 -11.355 -10.934 -5.027 1.00 0.00 O ATOM 521 CB GLN A 33 -12.452 -8.614 -7.010 1.00 0.00 C ATOM 522 CG GLN A 33 -13.558 -8.322 -5.994 1.00 0.00 C ATOM 523 CD GLN A 33 -13.396 -6.905 -5.457 1.00 0.00 C ATOM 524 OE1 GLN A 33 -13.629 -5.932 -6.175 1.00 0.00 O ATOM 525 NE2 GLN A 33 -13.006 -6.727 -4.225 1.00 0.00 N ATOM 0 H GLN A 33 -9.277 -9.044 -7.257 1.00 0.00 H new ATOM 0 HA GLN A 33 -11.146 -8.386 -5.304 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -12.333 -7.768 -7.687 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -12.724 -9.475 -7.621 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -14.536 -8.435 -6.463 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -13.512 -9.040 -5.175 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -12.813 -7.532 -3.630 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -12.894 -5.782 -3.857 1.00 0.00 H new ATOM 534 N LEU A 34 -10.475 -11.071 -7.098 1.00 0.00 N ATOM 535 CA LEU A 34 -10.297 -12.526 -7.048 1.00 0.00 C ATOM 536 C LEU A 34 -9.533 -12.960 -5.796 1.00 0.00 C ATOM 537 O LEU A 34 -9.669 -14.095 -5.336 1.00 0.00 O ATOM 538 CB LEU A 34 -9.533 -13.016 -8.284 1.00 0.00 C ATOM 539 CG LEU A 34 -10.334 -13.072 -9.595 1.00 0.00 C ATOM 540 CD1 LEU A 34 -11.678 -13.766 -9.362 1.00 0.00 C ATOM 541 CD2 LEU A 34 -10.580 -11.653 -10.109 1.00 0.00 C ATOM 0 H LEU A 34 -10.172 -10.638 -7.971 1.00 0.00 H new ATOM 0 HA LEU A 34 -11.293 -12.968 -7.023 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.672 -12.365 -8.435 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.146 -14.013 -8.075 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.763 -13.635 -10.333 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -12.237 -13.800 -10.297 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.506 -14.781 -9.005 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -12.250 -13.212 -8.618 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -11.148 -11.696 -11.038 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -11.143 -11.089 -9.365 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -9.624 -11.161 -10.290 1.00 0.00 H new ATOM 553 N CYS A 35 -8.728 -12.053 -5.250 1.00 0.00 N ATOM 554 CA CYS A 35 -7.946 -12.364 -4.051 1.00 0.00 C ATOM 555 C CYS A 35 -8.868 -12.735 -2.892 1.00 0.00 C ATOM 556 O CYS A 35 -9.992 -12.243 -2.792 1.00 0.00 O ATOM 557 CB CYS A 35 -7.088 -11.165 -3.640 1.00 0.00 C ATOM 558 SG CYS A 35 -6.093 -10.611 -5.049 1.00 0.00 S ATOM 0 H CYS A 35 -8.599 -11.108 -5.611 1.00 0.00 H new ATOM 0 HA CYS A 35 -7.298 -13.209 -4.286 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -7.725 -10.352 -3.291 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -6.438 -11.439 -2.809 1.00 0.00 H new ATOM 563 N SER A 36 -8.379 -13.611 -2.016 1.00 0.00 N ATOM 564 CA SER A 36 -9.166 -14.047 -0.865 1.00 0.00 C ATOM 565 C SER A 36 -9.282 -12.924 0.159 1.00 0.00 C ATOM 566 O SER A 36 -10.380 -12.504 0.523 1.00 0.00 O ATOM 567 CB SER A 36 -8.516 -15.260 -0.200 1.00 0.00 C ATOM 568 OG SER A 36 -9.509 -16.003 0.495 1.00 0.00 O ATOM 0 H SER A 36 -7.451 -14.029 -2.080 1.00 0.00 H new ATOM 0 HA SER A 36 -10.160 -14.317 -1.222 1.00 0.00 H new ATOM 0 HB2 SER A 36 -8.036 -15.887 -0.951 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.737 -14.937 0.491 1.00 0.00 H new ATOM 0 HG SER A 36 -9.096 -16.783 0.921 1.00 0.00 H new ATOM 574 N LYS A 37 -8.133 -12.441 0.614 1.00 0.00 N ATOM 575 CA LYS A 37 -8.102 -11.358 1.597 1.00 0.00 C ATOM 576 C LYS A 37 -7.215 -10.212 1.092 1.00 0.00 C ATOM 577 O LYS A 37 -6.096 -10.025 1.571 1.00 0.00 O ATOM 578 CB LYS A 37 -7.571 -11.860 2.947 1.00 0.00 C ATOM 579 CG LYS A 37 -6.280 -12.660 2.739 1.00 0.00 C ATOM 580 CD LYS A 37 -5.883 -13.337 4.053 1.00 0.00 C ATOM 581 CE LYS A 37 -4.367 -13.538 4.086 1.00 0.00 C ATOM 582 NZ LYS A 37 -3.976 -14.161 5.381 1.00 0.00 N ATOM 0 H LYS A 37 -7.215 -12.777 0.323 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.121 -10.996 1.734 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.382 -11.015 3.609 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.321 -12.484 3.433 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.425 -13.409 1.961 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -5.481 -12.000 2.401 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.198 -12.726 4.899 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.390 -14.297 4.147 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -4.056 -14.173 3.256 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.860 -12.581 3.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.945 -14.298 5.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.260 -13.539 6.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.449 -15.082 5.480 1.00 0.00 H new ATOM 596 N PRO A 38 -7.697 -9.434 0.108 1.00 0.00 N ATOM 597 CA PRO A 38 -6.919 -8.314 -0.453 1.00 0.00 C ATOM 598 C PRO A 38 -7.029 -7.032 0.368 1.00 0.00 C ATOM 599 O PRO A 38 -7.514 -7.033 1.498 1.00 0.00 O ATOM 600 CB PRO A 38 -7.569 -8.125 -1.818 1.00 0.00 C ATOM 601 CG PRO A 38 -8.985 -8.682 -1.725 1.00 0.00 C ATOM 602 CD PRO A 38 -9.034 -9.611 -0.508 1.00 0.00 C ATOM 0 HA PRO A 38 -5.850 -8.527 -0.476 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -7.588 -7.070 -2.092 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -7.001 -8.645 -2.590 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -9.709 -7.874 -1.620 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -9.244 -9.226 -2.633 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.834 -9.333 0.179 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.209 -10.647 -0.799 1.00 0.00 H new ATOM 610 N GLY A 39 -6.566 -5.937 -0.230 1.00 0.00 N ATOM 611 CA GLY A 39 -6.603 -4.633 0.424 1.00 0.00 C ATOM 612 C GLY A 39 -6.216 -3.544 -0.569 1.00 0.00 C ATOM 613 O GLY A 39 -6.873 -3.360 -1.595 1.00 0.00 O ATOM 0 H GLY A 39 -6.161 -5.927 -1.166 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -7.602 -4.441 0.816 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.920 -4.623 1.273 1.00 0.00 H new ATOM 617 N VAL A 40 -5.135 -2.831 -0.265 1.00 0.00 N ATOM 618 CA VAL A 40 -4.664 -1.773 -1.155 1.00 0.00 C ATOM 619 C VAL A 40 -3.156 -1.596 -1.020 1.00 0.00 C ATOM 620 O VAL A 40 -2.626 -1.454 0.081 1.00 0.00 O ATOM 621 CB VAL A 40 -5.350 -0.439 -0.844 1.00 0.00 C ATOM 622 CG1 VAL A 40 -4.987 0.580 -1.917 1.00 0.00 C ATOM 623 CG2 VAL A 40 -6.865 -0.632 -0.829 1.00 0.00 C ATOM 0 H VAL A 40 -4.576 -2.963 0.578 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.912 -2.070 -2.174 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.018 -0.082 0.131 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -5.475 1.530 -1.697 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -3.906 0.722 -1.933 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -5.320 0.218 -2.890 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -7.351 0.318 -0.608 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -7.196 -0.990 -1.804 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -7.131 -1.362 -0.065 1.00 0.00 H new ATOM 633 N ILE A 41 -2.476 -1.602 -2.160 1.00 0.00 N ATOM 634 CA ILE A 41 -1.028 -1.436 -2.176 1.00 0.00 C ATOM 635 C ILE A 41 -0.678 0.040 -2.392 1.00 0.00 C ATOM 636 O ILE A 41 -1.161 0.680 -3.326 1.00 0.00 O ATOM 637 CB ILE A 41 -0.416 -2.312 -3.289 1.00 0.00 C ATOM 638 CG1 ILE A 41 -0.478 -3.778 -2.859 1.00 0.00 C ATOM 639 CG2 ILE A 41 1.051 -1.938 -3.556 1.00 0.00 C ATOM 640 CD1 ILE A 41 -1.874 -4.336 -3.141 1.00 0.00 C ATOM 0 H ILE A 41 -2.901 -1.719 -3.080 1.00 0.00 H new ATOM 0 HA ILE A 41 -0.614 -1.753 -1.219 1.00 0.00 H new ATOM 0 HB ILE A 41 -0.986 -2.149 -4.203 1.00 0.00 H new ATOM 0 HG12 ILE A 41 0.272 -4.358 -3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -0.248 -3.866 -1.797 1.00 0.00 H new ATOM 0 HG21 ILE A 41 1.451 -2.574 -4.345 1.00 0.00 H new ATOM 0 HG22 ILE A 41 1.110 -0.895 -3.866 1.00 0.00 H new ATOM 0 HG23 ILE A 41 1.634 -2.079 -2.646 1.00 0.00 H new ATOM 0 HD11 ILE A 41 -1.917 -5.381 -2.834 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -2.614 -3.763 -2.583 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -2.087 -4.262 -4.207 1.00 0.00 H new ATOM 652 N PHE A 42 0.175 0.562 -1.516 1.00 0.00 N ATOM 653 CA PHE A 42 0.597 1.955 -1.613 1.00 0.00 C ATOM 654 C PHE A 42 1.648 2.108 -2.705 1.00 0.00 C ATOM 655 O PHE A 42 2.264 1.133 -3.133 1.00 0.00 O ATOM 656 CB PHE A 42 1.197 2.429 -0.287 1.00 0.00 C ATOM 657 CG PHE A 42 0.095 2.900 0.629 1.00 0.00 C ATOM 658 CD1 PHE A 42 -0.611 4.072 0.331 1.00 0.00 C ATOM 659 CD2 PHE A 42 -0.220 2.166 1.778 1.00 0.00 C ATOM 660 CE1 PHE A 42 -1.632 4.508 1.182 1.00 0.00 C ATOM 661 CE2 PHE A 42 -1.243 2.602 2.629 1.00 0.00 C ATOM 662 CZ PHE A 42 -1.949 3.772 2.331 1.00 0.00 C ATOM 0 H PHE A 42 0.585 0.046 -0.737 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.279 2.557 -1.852 1.00 0.00 H new ATOM 0 HB2 PHE A 42 1.752 1.617 0.183 1.00 0.00 H new ATOM 0 HB3 PHE A 42 1.905 3.238 -0.466 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.367 4.639 -0.555 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.326 1.263 2.008 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.176 5.412 0.953 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -1.487 2.035 3.515 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.739 4.108 2.987 1.00 0.00 H new ATOM 672 N LEU A 43 1.845 3.347 -3.146 1.00 0.00 N ATOM 673 CA LEU A 43 2.828 3.629 -4.188 1.00 0.00 C ATOM 674 C LEU A 43 3.583 4.912 -3.860 1.00 0.00 C ATOM 675 O LEU A 43 3.122 6.011 -4.170 1.00 0.00 O ATOM 676 CB LEU A 43 2.145 3.797 -5.546 1.00 0.00 C ATOM 677 CG LEU A 43 1.072 2.754 -5.874 1.00 0.00 C ATOM 678 CD1 LEU A 43 -0.005 3.387 -6.760 1.00 0.00 C ATOM 679 CD2 LEU A 43 1.716 1.580 -6.615 1.00 0.00 C ATOM 0 H LEU A 43 1.342 4.165 -2.802 1.00 0.00 H new ATOM 0 HA LEU A 43 3.520 2.788 -4.233 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.690 4.787 -5.585 1.00 0.00 H new ATOM 0 HB3 LEU A 43 2.908 3.766 -6.324 1.00 0.00 H new ATOM 0 HG LEU A 43 0.617 2.398 -4.950 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -0.768 2.644 -6.993 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -0.463 4.225 -6.234 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.448 3.744 -7.685 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.955 0.836 -6.850 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.170 1.938 -7.539 1.00 0.00 H new ATOM 0 HD23 LEU A 43 2.482 1.128 -5.985 1.00 0.00 H new ATOM 691 N THR A 44 4.748 4.768 -3.234 1.00 0.00 N ATOM 692 CA THR A 44 5.543 5.936 -2.880 1.00 0.00 C ATOM 693 C THR A 44 6.044 6.629 -4.142 1.00 0.00 C ATOM 694 O THR A 44 6.010 6.059 -5.233 1.00 0.00 O ATOM 695 CB THR A 44 6.738 5.529 -2.019 1.00 0.00 C ATOM 696 OG1 THR A 44 7.596 4.691 -2.776 1.00 0.00 O ATOM 697 CG2 THR A 44 6.246 4.774 -0.782 1.00 0.00 C ATOM 0 H THR A 44 5.155 3.872 -2.966 1.00 0.00 H new ATOM 0 HA THR A 44 4.912 6.621 -2.313 1.00 0.00 H new ATOM 0 HB THR A 44 7.281 6.420 -1.704 1.00 0.00 H new ATOM 0 HG1 THR A 44 7.091 4.283 -3.510 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.100 4.484 -0.169 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.585 5.418 -0.202 1.00 0.00 H new ATOM 0 HG23 THR A 44 5.703 3.881 -1.093 1.00 0.00 H new ATOM 705 N LYS A 45 6.507 7.866 -3.986 1.00 0.00 N ATOM 706 CA LYS A 45 7.010 8.634 -5.124 1.00 0.00 C ATOM 707 C LYS A 45 8.163 7.898 -5.803 1.00 0.00 C ATOM 708 O LYS A 45 8.112 7.598 -6.996 1.00 0.00 O ATOM 709 CB LYS A 45 7.499 10.009 -4.668 1.00 0.00 C ATOM 710 CG LYS A 45 6.335 10.785 -4.047 1.00 0.00 C ATOM 711 CD LYS A 45 6.865 11.712 -2.951 1.00 0.00 C ATOM 712 CE LYS A 45 7.407 12.995 -3.585 1.00 0.00 C ATOM 713 NZ LYS A 45 6.296 13.975 -3.750 1.00 0.00 N ATOM 0 H LYS A 45 6.545 8.356 -3.092 1.00 0.00 H new ATOM 0 HA LYS A 45 6.191 8.755 -5.833 1.00 0.00 H new ATOM 0 HB2 LYS A 45 8.304 9.898 -3.942 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.907 10.561 -5.515 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.822 11.367 -4.813 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.604 10.092 -3.630 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.069 11.951 -2.246 1.00 0.00 H new ATOM 0 HD3 LYS A 45 7.652 11.212 -2.386 1.00 0.00 H new ATOM 0 HE2 LYS A 45 8.191 13.420 -2.958 1.00 0.00 H new ATOM 0 HE3 LYS A 45 7.857 12.773 -4.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.664 14.847 -4.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.562 13.568 -4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.886 14.195 -2.820 1.00 0.00 H new ATOM 727 N ARG A 46 9.203 7.615 -5.027 1.00 0.00 N ATOM 728 CA ARG A 46 10.372 6.916 -5.559 1.00 0.00 C ATOM 729 C ARG A 46 10.761 5.712 -4.692 1.00 0.00 C ATOM 730 O ARG A 46 11.745 5.030 -4.977 1.00 0.00 O ATOM 731 CB ARG A 46 11.563 7.869 -5.620 1.00 0.00 C ATOM 732 CG ARG A 46 12.700 7.219 -6.411 1.00 0.00 C ATOM 733 CD ARG A 46 13.541 8.306 -7.083 1.00 0.00 C ATOM 734 NE ARG A 46 14.346 7.739 -8.168 1.00 0.00 N ATOM 735 CZ ARG A 46 13.809 7.403 -9.351 1.00 0.00 C ATOM 736 NH1 ARG A 46 12.531 7.567 -9.591 1.00 0.00 N ATOM 737 NH2 ARG A 46 14.576 6.902 -10.281 1.00 0.00 N ATOM 0 H ARG A 46 9.263 7.855 -4.037 1.00 0.00 H new ATOM 0 HA ARG A 46 10.109 6.560 -6.555 1.00 0.00 H new ATOM 0 HB2 ARG A 46 11.268 8.806 -6.092 1.00 0.00 H new ATOM 0 HB3 ARG A 46 11.900 8.111 -4.612 1.00 0.00 H new ATOM 0 HG2 ARG A 46 13.324 6.621 -5.747 1.00 0.00 H new ATOM 0 HG3 ARG A 46 12.294 6.542 -7.163 1.00 0.00 H new ATOM 0 HD2 ARG A 46 12.889 9.086 -7.476 1.00 0.00 H new ATOM 0 HD3 ARG A 46 14.193 8.776 -6.347 1.00 0.00 H new ATOM 0 HE ARG A 46 15.345 7.595 -8.020 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.923 7.957 -8.871 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.145 7.304 -10.498 1.00 0.00 H new ATOM 0 HH21 ARG A 46 15.572 6.770 -10.104 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.179 6.643 -11.184 1.00 0.00 H new ATOM 751 N GLY A 47 9.997 5.456 -3.628 1.00 0.00 N ATOM 752 CA GLY A 47 10.301 4.338 -2.745 1.00 0.00 C ATOM 753 C GLY A 47 9.876 3.013 -3.364 1.00 0.00 C ATOM 754 O GLY A 47 10.477 2.539 -4.329 1.00 0.00 O ATOM 0 H GLY A 47 9.176 6.001 -3.363 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.370 4.318 -2.536 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.792 4.476 -1.791 1.00 0.00 H new ATOM 758 N ARG A 48 8.836 2.414 -2.792 1.00 0.00 N ATOM 759 CA ARG A 48 8.339 1.132 -3.288 1.00 0.00 C ATOM 760 C ARG A 48 6.852 0.975 -2.982 1.00 0.00 C ATOM 761 O ARG A 48 6.203 1.895 -2.483 1.00 0.00 O ATOM 762 CB ARG A 48 9.115 -0.020 -2.638 1.00 0.00 C ATOM 763 CG ARG A 48 10.250 -0.464 -3.565 1.00 0.00 C ATOM 764 CD ARG A 48 10.945 -1.689 -2.971 1.00 0.00 C ATOM 765 NE ARG A 48 10.290 -2.921 -3.414 1.00 0.00 N ATOM 766 CZ ARG A 48 10.374 -3.358 -4.679 1.00 0.00 C ATOM 767 NH1 ARG A 48 11.054 -2.695 -5.584 1.00 0.00 N ATOM 768 NH2 ARG A 48 9.769 -4.464 -5.017 1.00 0.00 N ATOM 0 H ARG A 48 8.325 2.789 -1.993 1.00 0.00 H new ATOM 0 HA ARG A 48 8.483 1.106 -4.368 1.00 0.00 H new ATOM 0 HB2 ARG A 48 9.520 0.298 -1.677 1.00 0.00 H new ATOM 0 HB3 ARG A 48 8.445 -0.857 -2.440 1.00 0.00 H new ATOM 0 HG2 ARG A 48 9.855 -0.700 -4.553 1.00 0.00 H new ATOM 0 HG3 ARG A 48 10.967 0.347 -3.694 1.00 0.00 H new ATOM 0 HD2 ARG A 48 11.993 -1.700 -3.271 1.00 0.00 H new ATOM 0 HD3 ARG A 48 10.926 -1.632 -1.883 1.00 0.00 H new ATOM 0 HE ARG A 48 9.752 -3.465 -2.739 1.00 0.00 H new ATOM 0 HH11 ARG A 48 11.531 -1.830 -5.331 1.00 0.00 H new ATOM 0 HH12 ARG A 48 11.105 -3.045 -6.541 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.238 -4.988 -4.321 1.00 0.00 H new ATOM 0 HH22 ARG A 48 9.827 -4.804 -5.977 1.00 0.00 H new ATOM 782 N GLN A 49 6.324 -0.211 -3.277 1.00 0.00 N ATOM 783 CA GLN A 49 4.915 -0.495 -3.019 1.00 0.00 C ATOM 784 C GLN A 49 4.766 -1.222 -1.686 1.00 0.00 C ATOM 785 O GLN A 49 5.700 -1.871 -1.213 1.00 0.00 O ATOM 786 CB GLN A 49 4.334 -1.368 -4.132 1.00 0.00 C ATOM 787 CG GLN A 49 3.771 -0.477 -5.241 1.00 0.00 C ATOM 788 CD GLN A 49 3.978 -1.151 -6.593 1.00 0.00 C ATOM 789 OE1 GLN A 49 4.738 -0.659 -7.428 1.00 0.00 O ATOM 790 NE2 GLN A 49 3.343 -2.258 -6.861 1.00 0.00 N ATOM 0 H GLN A 49 6.845 -0.984 -3.691 1.00 0.00 H new ATOM 0 HA GLN A 49 4.375 0.451 -2.985 1.00 0.00 H new ATOM 0 HB2 GLN A 49 5.106 -2.023 -4.535 1.00 0.00 H new ATOM 0 HB3 GLN A 49 3.548 -2.009 -3.733 1.00 0.00 H new ATOM 0 HG2 GLN A 49 2.709 -0.296 -5.072 1.00 0.00 H new ATOM 0 HG3 GLN A 49 4.266 0.494 -5.228 1.00 0.00 H new ATOM 0 HE21 GLN A 49 2.714 -2.665 -6.169 1.00 0.00 H new ATOM 0 HE22 GLN A 49 3.476 -2.717 -7.762 1.00 0.00 H new ATOM 799 N VAL A 50 3.588 -1.105 -1.078 1.00 0.00 N ATOM 800 CA VAL A 50 3.345 -1.758 0.209 1.00 0.00 C ATOM 801 C VAL A 50 1.868 -2.102 0.377 1.00 0.00 C ATOM 802 O VAL A 50 0.995 -1.255 0.205 1.00 0.00 O ATOM 803 CB VAL A 50 3.765 -0.842 1.362 1.00 0.00 C ATOM 804 CG1 VAL A 50 3.656 -1.589 2.693 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.210 -0.395 1.163 1.00 0.00 C ATOM 0 H VAL A 50 2.798 -0.574 -1.446 1.00 0.00 H new ATOM 0 HA VAL A 50 3.935 -2.674 0.227 1.00 0.00 H new ATOM 0 HB VAL A 50 3.106 0.026 1.377 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.957 -0.929 3.506 1.00 0.00 H new ATOM 0 HG12 VAL A 50 2.625 -1.909 2.847 1.00 0.00 H new ATOM 0 HG13 VAL A 50 4.308 -2.462 2.675 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.506 0.257 1.985 1.00 0.00 H new ATOM 0 HG22 VAL A 50 5.861 -1.269 1.140 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.297 0.147 0.221 1.00 0.00 H new ATOM 815 N CYS A 51 1.606 -3.351 0.750 1.00 0.00 N ATOM 816 CA CYS A 51 0.235 -3.795 0.974 1.00 0.00 C ATOM 817 C CYS A 51 -0.292 -3.182 2.267 1.00 0.00 C ATOM 818 O CYS A 51 0.280 -3.380 3.339 1.00 0.00 O ATOM 819 CB CYS A 51 0.175 -5.319 1.084 1.00 0.00 C ATOM 820 SG CYS A 51 0.570 -6.060 -0.518 1.00 0.00 S ATOM 0 H CYS A 51 2.317 -4.067 0.902 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.376 -3.475 0.130 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.879 -5.667 1.840 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.819 -5.632 1.405 1.00 0.00 H new ATOM 825 N ALA A 52 -1.378 -2.425 2.157 1.00 0.00 N ATOM 826 CA ALA A 52 -1.955 -1.778 3.330 1.00 0.00 C ATOM 827 C ALA A 52 -3.263 -2.448 3.733 1.00 0.00 C ATOM 828 O ALA A 52 -4.045 -2.883 2.886 1.00 0.00 O ATOM 829 CB ALA A 52 -2.226 -0.301 3.043 1.00 0.00 C ATOM 0 H ALA A 52 -1.871 -2.246 1.282 1.00 0.00 H new ATOM 0 HA ALA A 52 -1.238 -1.871 4.145 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -2.656 0.168 3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -1.291 0.197 2.786 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.924 -0.214 2.210 1.00 0.00 H new ATOM 835 N ASP A 53 -3.494 -2.516 5.041 1.00 0.00 N ATOM 836 CA ASP A 53 -4.714 -3.124 5.561 1.00 0.00 C ATOM 837 C ASP A 53 -5.717 -2.038 5.932 1.00 0.00 C ATOM 838 O ASP A 53 -5.437 -1.174 6.763 1.00 0.00 O ATOM 839 CB ASP A 53 -4.407 -3.967 6.801 1.00 0.00 C ATOM 840 CG ASP A 53 -4.137 -5.409 6.384 1.00 0.00 C ATOM 841 OD1 ASP A 53 -4.815 -5.881 5.486 1.00 0.00 O ATOM 842 OD2 ASP A 53 -3.257 -6.018 6.968 1.00 0.00 O ATOM 0 H ASP A 53 -2.858 -2.161 5.755 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.134 -3.766 4.787 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -3.541 -3.561 7.324 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -5.246 -3.930 7.496 1.00 0.00 H new ATOM 847 N LYS A 54 -6.889 -2.087 5.304 1.00 0.00 N ATOM 848 CA LYS A 54 -7.930 -1.097 5.573 1.00 0.00 C ATOM 849 C LYS A 54 -8.307 -1.092 7.053 1.00 0.00 C ATOM 850 O LYS A 54 -8.720 -0.068 7.598 1.00 0.00 O ATOM 851 CB LYS A 54 -9.180 -1.396 4.742 1.00 0.00 C ATOM 852 CG LYS A 54 -9.633 -2.834 5.001 1.00 0.00 C ATOM 853 CD LYS A 54 -11.015 -3.052 4.382 1.00 0.00 C ATOM 854 CE LYS A 54 -11.163 -4.516 3.965 1.00 0.00 C ATOM 855 NZ LYS A 54 -12.476 -4.711 3.288 1.00 0.00 N ATOM 0 H LYS A 54 -7.141 -2.793 4.612 1.00 0.00 H new ATOM 0 HA LYS A 54 -7.535 -0.118 5.301 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -9.977 -0.700 5.002 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -8.967 -1.256 3.682 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -8.916 -3.535 4.573 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -9.668 -3.028 6.073 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -11.792 -2.787 5.099 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -11.144 -2.402 3.517 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -10.351 -4.798 3.295 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -11.093 -5.163 4.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.576 -5.707 3.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -13.244 -4.458 3.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.525 -4.105 2.445 1.00 0.00 H new ATOM 869 N SER A 55 -8.157 -2.246 7.700 1.00 0.00 N ATOM 870 CA SER A 55 -8.479 -2.361 9.120 1.00 0.00 C ATOM 871 C SER A 55 -7.619 -1.402 9.943 1.00 0.00 C ATOM 872 O SER A 55 -8.043 -0.908 10.988 1.00 0.00 O ATOM 873 CB SER A 55 -8.246 -3.793 9.606 1.00 0.00 C ATOM 874 OG SER A 55 -9.481 -4.498 9.592 1.00 0.00 O ATOM 0 H SER A 55 -7.818 -3.106 7.269 1.00 0.00 H new ATOM 0 HA SER A 55 -9.530 -2.103 9.251 1.00 0.00 H new ATOM 0 HB2 SER A 55 -7.520 -4.294 8.965 1.00 0.00 H new ATOM 0 HB3 SER A 55 -7.830 -3.785 10.613 1.00 0.00 H new ATOM 0 HG SER A 55 -9.337 -5.417 9.901 1.00 0.00 H new ATOM 880 N LYS A 56 -6.407 -1.145 9.457 1.00 0.00 N ATOM 881 CA LYS A 56 -5.493 -0.242 10.152 1.00 0.00 C ATOM 882 C LYS A 56 -6.093 1.157 10.240 1.00 0.00 C ATOM 883 O LYS A 56 -7.187 1.412 9.736 1.00 0.00 O ATOM 884 CB LYS A 56 -4.153 -0.165 9.417 1.00 0.00 C ATOM 885 CG LYS A 56 -3.482 -1.539 9.433 1.00 0.00 C ATOM 886 CD LYS A 56 -2.879 -1.798 10.815 1.00 0.00 C ATOM 887 CE LYS A 56 -2.912 -3.297 11.114 1.00 0.00 C ATOM 888 NZ LYS A 56 -3.101 -3.508 12.577 1.00 0.00 N ATOM 0 H LYS A 56 -6.038 -1.544 8.594 1.00 0.00 H new ATOM 0 HA LYS A 56 -5.332 -0.633 11.157 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -4.308 0.164 8.389 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.507 0.572 9.893 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -4.210 -2.314 9.191 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -2.704 -1.584 8.671 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -1.853 -1.432 10.850 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.438 -1.252 11.575 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.722 -3.771 10.560 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.984 -3.765 10.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -3.123 -4.528 12.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -2.314 -3.069 13.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -3.998 -3.075 12.877 1.00 0.00 H new ATOM 902 N ASP A 57 -5.366 2.062 10.889 1.00 0.00 N ATOM 903 CA ASP A 57 -5.837 3.435 11.042 1.00 0.00 C ATOM 904 C ASP A 57 -4.998 4.395 10.202 1.00 0.00 C ATOM 905 O ASP A 57 -5.482 5.437 9.759 1.00 0.00 O ATOM 906 CB ASP A 57 -5.766 3.866 12.508 1.00 0.00 C ATOM 907 CG ASP A 57 -7.033 3.424 13.231 1.00 0.00 C ATOM 908 OD1 ASP A 57 -7.994 4.175 13.211 1.00 0.00 O ATOM 909 OD2 ASP A 57 -7.024 2.341 13.793 1.00 0.00 O ATOM 0 H ASP A 57 -4.458 1.873 11.313 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.872 3.469 10.700 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.890 3.426 12.985 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -5.655 4.948 12.575 1.00 0.00 H new ATOM 914 N TRP A 58 -3.732 4.040 9.991 1.00 0.00 N ATOM 915 CA TRP A 58 -2.842 4.891 9.206 1.00 0.00 C ATOM 916 C TRP A 58 -3.120 4.744 7.712 1.00 0.00 C ATOM 917 O TRP A 58 -2.876 5.664 6.931 1.00 0.00 O ATOM 918 CB TRP A 58 -1.372 4.563 9.490 1.00 0.00 C ATOM 919 CG TRP A 58 -1.072 3.128 9.178 1.00 0.00 C ATOM 920 CD1 TRP A 58 -1.185 2.101 10.052 1.00 0.00 C ATOM 921 CD2 TRP A 58 -0.588 2.549 7.931 1.00 0.00 C ATOM 922 NE1 TRP A 58 -0.799 0.930 9.421 1.00 0.00 N ATOM 923 CE2 TRP A 58 -0.423 1.155 8.110 1.00 0.00 C ATOM 924 CE3 TRP A 58 -0.279 3.096 6.674 1.00 0.00 C ATOM 925 CZ2 TRP A 58 0.035 0.333 7.075 1.00 0.00 C ATOM 926 CZ3 TRP A 58 0.181 2.274 5.633 1.00 0.00 C ATOM 927 CH2 TRP A 58 0.338 0.896 5.833 1.00 0.00 C ATOM 0 H TRP A 58 -3.305 3.184 10.346 1.00 0.00 H new ATOM 0 HA TRP A 58 -3.035 5.922 9.501 1.00 0.00 H new ATOM 0 HB2 TRP A 58 -0.729 5.211 8.894 1.00 0.00 H new ATOM 0 HB3 TRP A 58 -1.146 4.766 10.537 1.00 0.00 H new ATOM 0 HD1 TRP A 58 -1.521 2.181 11.075 1.00 0.00 H new ATOM 0 HE1 TRP A 58 -0.793 0.014 9.869 1.00 0.00 H new ATOM 0 HE3 TRP A 58 -0.396 4.157 6.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 58 0.153 -0.729 7.235 1.00 0.00 H new ATOM 0 HZ3 TRP A 58 0.415 2.707 4.672 1.00 0.00 H new ATOM 0 HH2 TRP A 58 0.693 0.270 5.028 1.00 0.00 H new ATOM 938 N VAL A 59 -3.639 3.584 7.320 1.00 0.00 N ATOM 939 CA VAL A 59 -3.953 3.343 5.914 1.00 0.00 C ATOM 940 C VAL A 59 -5.201 4.122 5.516 1.00 0.00 C ATOM 941 O VAL A 59 -5.327 4.587 4.383 1.00 0.00 O ATOM 942 CB VAL A 59 -4.193 1.852 5.665 1.00 0.00 C ATOM 943 CG1 VAL A 59 -4.334 1.598 4.163 1.00 0.00 C ATOM 944 CG2 VAL A 59 -3.009 1.050 6.206 1.00 0.00 C ATOM 0 H VAL A 59 -3.849 2.806 7.945 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.106 3.675 5.314 1.00 0.00 H new ATOM 0 HB VAL A 59 -5.107 1.543 6.172 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.505 0.536 3.988 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.177 2.170 3.775 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.421 1.907 3.654 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -3.178 -0.012 6.030 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -2.096 1.361 5.698 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -2.907 1.228 7.277 1.00 0.00 H new ATOM 954 N LYS A 60 -6.124 4.257 6.464 1.00 0.00 N ATOM 955 CA LYS A 60 -7.366 4.980 6.212 1.00 0.00 C ATOM 956 C LYS A 60 -7.085 6.460 5.976 1.00 0.00 C ATOM 957 O LYS A 60 -7.645 7.076 5.070 1.00 0.00 O ATOM 958 CB LYS A 60 -8.317 4.836 7.401 1.00 0.00 C ATOM 959 CG LYS A 60 -9.735 5.213 6.970 1.00 0.00 C ATOM 960 CD LYS A 60 -10.730 4.776 8.048 1.00 0.00 C ATOM 961 CE LYS A 60 -12.154 4.875 7.499 1.00 0.00 C ATOM 962 NZ LYS A 60 -12.478 3.639 6.732 1.00 0.00 N ATOM 0 H LYS A 60 -6.037 3.878 7.407 1.00 0.00 H new ATOM 0 HA LYS A 60 -7.829 4.554 5.322 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -8.299 3.811 7.772 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -7.992 5.478 8.220 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -9.804 6.289 6.811 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -9.977 4.735 6.021 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -10.519 3.753 8.359 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -10.625 5.406 8.931 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -12.862 5.004 8.317 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -12.247 5.750 6.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -13.446 3.706 6.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -11.809 3.535 5.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -12.405 2.812 7.359 1.00 0.00 H new ATOM 976 N LYS A 61 -6.211 7.026 6.804 1.00 0.00 N ATOM 977 CA LYS A 61 -5.862 8.441 6.679 1.00 0.00 C ATOM 978 C LYS A 61 -5.241 8.718 5.314 1.00 0.00 C ATOM 979 O LYS A 61 -5.602 9.681 4.636 1.00 0.00 O ATOM 980 CB LYS A 61 -4.871 8.849 7.770 1.00 0.00 C ATOM 981 CG LYS A 61 -4.998 10.350 8.042 1.00 0.00 C ATOM 982 CD LYS A 61 -4.048 10.747 9.172 1.00 0.00 C ATOM 983 CE LYS A 61 -4.765 10.606 10.517 1.00 0.00 C ATOM 984 NZ LYS A 61 -3.819 10.931 11.621 1.00 0.00 N ATOM 0 H LYS A 61 -5.735 6.535 7.561 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.777 9.023 6.787 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.067 8.286 8.682 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -3.854 8.610 7.460 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -4.763 10.915 7.140 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.025 10.595 8.313 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.160 10.115 9.153 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.711 11.774 9.034 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.626 11.273 10.554 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.143 9.590 10.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.306 10.835 12.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -3.011 10.277 11.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -3.479 11.908 11.511 1.00 0.00 H new ATOM 998 N LEU A 62 -4.308 7.859 4.913 1.00 0.00 N ATOM 999 CA LEU A 62 -3.649 8.017 3.619 1.00 0.00 C ATOM 1000 C LEU A 62 -4.667 7.902 2.496 1.00 0.00 C ATOM 1001 O LEU A 62 -4.672 8.692 1.555 1.00 0.00 O ATOM 1002 CB LEU A 62 -2.585 6.942 3.424 1.00 0.00 C ATOM 1003 CG LEU A 62 -1.391 7.027 4.372 1.00 0.00 C ATOM 1004 CD1 LEU A 62 -0.798 5.632 4.559 1.00 0.00 C ATOM 1005 CD2 LEU A 62 -0.331 7.954 3.772 1.00 0.00 C ATOM 0 H LEU A 62 -3.994 7.056 5.457 1.00 0.00 H new ATOM 0 HA LEU A 62 -3.180 9.001 3.598 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.053 5.965 3.542 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -2.219 6.998 2.399 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.714 7.420 5.336 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.055 5.687 5.235 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.553 4.969 4.981 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.472 5.243 3.594 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.522 8.016 4.447 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -0.005 7.559 2.810 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -0.755 8.948 3.631 1.00 0.00 H new ATOM 1017 N MET A 63 -5.533 6.901 2.612 1.00 0.00 N ATOM 1018 CA MET A 63 -6.570 6.674 1.602 1.00 0.00 C ATOM 1019 C MET A 63 -7.406 7.935 1.395 1.00 0.00 C ATOM 1020 O MET A 63 -7.868 8.219 0.289 1.00 0.00 O ATOM 1021 CB MET A 63 -7.491 5.533 2.032 1.00 0.00 C ATOM 1022 CG MET A 63 -6.853 4.194 1.655 1.00 0.00 C ATOM 1023 SD MET A 63 -8.121 2.904 1.630 1.00 0.00 S ATOM 1024 CE MET A 63 -8.136 2.646 -0.160 1.00 0.00 C ATOM 0 H MET A 63 -5.541 6.237 3.386 1.00 0.00 H new ATOM 0 HA MET A 63 -6.075 6.412 0.667 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.664 5.576 3.107 1.00 0.00 H new ATOM 0 HB3 MET A 63 -8.463 5.634 1.549 1.00 0.00 H new ATOM 0 HG2 MET A 63 -6.377 4.269 0.677 1.00 0.00 H new ATOM 0 HG3 MET A 63 -6.072 3.937 2.371 1.00 0.00 H new ATOM 0 HE1 MET A 63 -8.741 1.770 -0.396 1.00 0.00 H new ATOM 0 HE2 MET A 63 -8.559 3.523 -0.650 1.00 0.00 H new ATOM 0 HE3 MET A 63 -7.117 2.489 -0.514 1.00 0.00 H new ATOM 1034 N GLN A 64 -7.587 8.691 2.474 1.00 0.00 N ATOM 1035 CA GLN A 64 -8.361 9.927 2.407 1.00 0.00 C ATOM 1036 C GLN A 64 -7.456 11.102 2.048 1.00 0.00 C ATOM 1037 O GLN A 64 -7.879 12.049 1.383 1.00 0.00 O ATOM 1038 CB GLN A 64 -9.037 10.210 3.750 1.00 0.00 C ATOM 1039 CG GLN A 64 -10.191 9.227 3.960 1.00 0.00 C ATOM 1040 CD GLN A 64 -11.062 9.703 5.117 1.00 0.00 C ATOM 1041 OE1 GLN A 64 -11.255 8.981 6.095 1.00 0.00 O ATOM 1042 NE2 GLN A 64 -11.602 10.890 5.066 1.00 0.00 N ATOM 0 H GLN A 64 -7.212 8.473 3.397 1.00 0.00 H new ATOM 0 HA GLN A 64 -9.123 9.806 1.637 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -8.314 10.116 4.560 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -9.409 11.234 3.773 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -10.787 9.150 3.050 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -9.801 8.231 4.171 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -11.442 11.489 4.256 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -12.184 11.219 5.836 1.00 0.00 H new ATOM 1051 N GLN A 65 -6.205 11.029 2.495 1.00 0.00 N ATOM 1052 CA GLN A 65 -5.242 12.092 2.219 1.00 0.00 C ATOM 1053 C GLN A 65 -4.844 12.088 0.747 1.00 0.00 C ATOM 1054 O GLN A 65 -4.811 13.130 0.093 1.00 0.00 O ATOM 1055 CB GLN A 65 -3.987 11.906 3.075 1.00 0.00 C ATOM 1056 CG GLN A 65 -4.184 12.592 4.432 1.00 0.00 C ATOM 1057 CD GLN A 65 -3.470 13.940 4.437 1.00 0.00 C ATOM 1058 OE1 GLN A 65 -4.031 14.948 4.008 1.00 0.00 O ATOM 1059 NE2 GLN A 65 -2.255 14.019 4.903 1.00 0.00 N ATOM 0 H GLN A 65 -5.836 10.253 3.045 1.00 0.00 H new ATOM 0 HA GLN A 65 -5.713 13.044 2.462 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -3.786 10.844 3.219 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -3.121 12.328 2.565 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -5.247 12.732 4.628 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -3.793 11.960 5.230 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -1.790 13.184 5.259 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -1.770 14.916 4.912 1.00 0.00 H new ATOM 1068 N LEU A 66 -4.548 10.900 0.235 1.00 0.00 N ATOM 1069 CA LEU A 66 -4.159 10.754 -1.163 1.00 0.00 C ATOM 1070 C LEU A 66 -5.357 10.284 -1.989 1.00 0.00 C ATOM 1071 O LEU A 66 -6.244 9.609 -1.465 1.00 0.00 O ATOM 1072 CB LEU A 66 -3.022 9.740 -1.299 1.00 0.00 C ATOM 1073 CG LEU A 66 -1.845 9.955 -0.339 1.00 0.00 C ATOM 1074 CD1 LEU A 66 -2.038 9.096 0.913 1.00 0.00 C ATOM 1075 CD2 LEU A 66 -0.538 9.555 -1.028 1.00 0.00 C ATOM 0 H LEU A 66 -4.569 10.028 0.763 1.00 0.00 H new ATOM 0 HA LEU A 66 -3.818 11.722 -1.530 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -3.425 8.740 -1.138 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -2.648 9.771 -2.322 1.00 0.00 H new ATOM 0 HG LEU A 66 -1.802 11.007 -0.057 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -1.200 9.251 1.593 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -2.966 9.380 1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -2.085 8.045 0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 66 0.296 9.709 -0.343 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -0.584 8.504 -1.313 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -0.394 10.167 -1.919 1.00 0.00 H new ATOM 1087 N PRO A 67 -5.413 10.629 -3.285 1.00 0.00 N ATOM 1088 CA PRO A 67 -6.538 10.219 -4.139 1.00 0.00 C ATOM 1089 C PRO A 67 -6.431 8.753 -4.583 1.00 0.00 C ATOM 1090 O PRO A 67 -6.976 7.865 -3.927 1.00 0.00 O ATOM 1091 CB PRO A 67 -6.434 11.193 -5.311 1.00 0.00 C ATOM 1092 CG PRO A 67 -4.987 11.672 -5.362 1.00 0.00 C ATOM 1093 CD PRO A 67 -4.377 11.434 -3.976 1.00 0.00 C ATOM 0 HA PRO A 67 -7.502 10.260 -3.631 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -6.712 10.705 -6.245 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -7.115 12.034 -5.176 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -4.430 11.129 -6.125 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -4.941 12.729 -5.625 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -3.428 10.901 -4.039 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -4.182 12.371 -3.455 1.00 0.00 H new ATOM 1101 N VAL A 68 -5.725 8.495 -5.693 1.00 0.00 N ATOM 1102 CA VAL A 68 -5.564 7.126 -6.191 1.00 0.00 C ATOM 1103 C VAL A 68 -4.789 7.158 -7.520 1.00 0.00 C ATOM 1104 O VAL A 68 -4.839 8.145 -8.254 1.00 0.00 O ATOM 1105 CB VAL A 68 -6.965 6.429 -6.320 1.00 0.00 C ATOM 1106 CG1 VAL A 68 -7.378 6.143 -7.775 1.00 0.00 C ATOM 1107 CG2 VAL A 68 -6.944 5.109 -5.544 1.00 0.00 C ATOM 0 H VAL A 68 -5.262 9.209 -6.256 1.00 0.00 H new ATOM 0 HA VAL A 68 -4.984 6.531 -5.486 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.698 7.123 -5.910 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.356 5.661 -7.788 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.428 7.080 -8.330 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.643 5.485 -8.239 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -7.915 4.621 -5.630 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.172 4.458 -5.955 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.730 5.308 -4.494 1.00 0.00 H new ATOM 1117 N THR A 69 -4.069 6.076 -7.816 1.00 0.00 N ATOM 1118 CA THR A 69 -3.289 6.016 -9.053 1.00 0.00 C ATOM 1119 C THR A 69 -4.198 6.135 -10.275 1.00 0.00 C ATOM 1120 O THR A 69 -3.900 6.866 -11.219 1.00 0.00 O ATOM 1121 CB THR A 69 -2.485 4.710 -9.137 1.00 0.00 C ATOM 1122 OG1 THR A 69 -1.731 4.699 -10.340 1.00 0.00 O ATOM 1123 CG2 THR A 69 -3.425 3.500 -9.116 1.00 0.00 C ATOM 0 H THR A 69 -4.009 5.244 -7.229 1.00 0.00 H new ATOM 0 HA THR A 69 -2.595 6.856 -9.042 1.00 0.00 H new ATOM 0 HB THR A 69 -1.817 4.652 -8.278 1.00 0.00 H new ATOM 0 HG1 THR A 69 -1.216 3.867 -10.395 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.839 2.583 -9.176 1.00 0.00 H new ATOM 0 HG22 THR A 69 -4.001 3.503 -8.190 1.00 0.00 H new ATOM 0 HG23 THR A 69 -4.105 3.553 -9.966 1.00 0.00 H new