USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 461 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 38 LYS NZ :NH3+ -107:sc= -0.22! (180deg=-1.54!) USER MOD Set 1.2: A 53 CYS SG : rot 180:sc= 0.863 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.19 K(o=-0.19,f=-0.96) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.081) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.98 K(o=-2,f=-3.7!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 42 SER OG : rot 78:sc= 0.845 USER MOD Single : A 43 GLN : amide:sc= -0.0947 X(o=-0.095,f=-0.0014) USER MOD Single : A 44 GLN : amide:sc= -0.181 X(o=-0.18,f=-0.43) USER MOD Single : A 45 THR OG1 : rot -88:sc= 0.935 USER MOD Single : A 46 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.0152 USER MOD Single : A 51 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 54 ASN :FLIP amide:sc= -0.0258 F(o=-1.5!,f=-0.026) USER MOD Single : A 58 ASN : amide:sc= -1.38 K(o=-1.4,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 9.324 7.041 -1.235 1.00 0.00 N ATOM 175 CA LEU A 12 8.301 7.897 -0.576 1.00 0.00 C ATOM 176 C LEU A 12 8.671 8.105 0.903 1.00 0.00 C ATOM 177 O LEU A 12 9.588 7.484 1.407 1.00 0.00 O ATOM 178 CB LEU A 12 6.914 7.232 -0.685 1.00 0.00 C ATOM 179 CG LEU A 12 6.816 6.404 -1.967 1.00 0.00 C ATOM 180 CD1 LEU A 12 5.417 5.796 -2.062 1.00 0.00 C ATOM 181 CD2 LEU A 12 7.057 7.312 -3.174 1.00 0.00 C ATOM 0 HA LEU A 12 8.269 8.866 -1.074 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.741 6.593 0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.136 7.996 -0.678 1.00 0.00 H new ATOM 0 HG LEU A 12 7.563 5.610 -1.953 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.339 5.204 -2.974 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.239 5.156 -1.198 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.674 6.594 -2.083 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.988 6.725 -4.090 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.306 8.101 -3.191 1.00 0.00 H new ATOM 0 HD23 LEU A 12 8.049 7.757 -3.102 1.00 0.00 H new ATOM 193 N PRO A 13 7.968 8.973 1.599 1.00 0.00 N ATOM 194 CA PRO A 13 8.237 9.260 3.044 1.00 0.00 C ATOM 195 C PRO A 13 8.077 8.021 3.943 1.00 0.00 C ATOM 196 O PRO A 13 7.269 7.148 3.691 1.00 0.00 O ATOM 197 CB PRO A 13 7.203 10.350 3.404 1.00 0.00 C ATOM 198 CG PRO A 13 6.799 10.940 2.095 1.00 0.00 C ATOM 199 CD PRO A 13 6.838 9.785 1.108 1.00 0.00 C ATOM 0 HA PRO A 13 9.268 9.575 3.204 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.347 9.925 3.927 1.00 0.00 H new ATOM 0 HB3 PRO A 13 7.636 11.104 4.061 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.802 11.377 2.151 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.480 11.737 1.796 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.905 9.221 1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.002 10.131 0.087 1.00 0.00 H new ATOM 207 N LYS A 14 8.858 7.951 4.985 1.00 0.00 N ATOM 208 CA LYS A 14 8.789 6.791 5.921 1.00 0.00 C ATOM 209 C LYS A 14 7.406 6.737 6.579 1.00 0.00 C ATOM 210 O LYS A 14 6.838 5.678 6.767 1.00 0.00 O ATOM 211 CB LYS A 14 9.855 6.979 7.002 1.00 0.00 C ATOM 212 CG LYS A 14 11.255 7.010 6.374 1.00 0.00 C ATOM 213 CD LYS A 14 11.622 5.632 5.810 1.00 0.00 C ATOM 214 CE LYS A 14 13.134 5.546 5.599 1.00 0.00 C ATOM 215 NZ LYS A 14 13.470 4.212 5.030 1.00 0.00 N ATOM 0 H LYS A 14 9.551 8.658 5.232 1.00 0.00 H new ATOM 0 HA LYS A 14 8.960 5.863 5.375 1.00 0.00 H new ATOM 0 HB2 LYS A 14 9.672 7.907 7.544 1.00 0.00 H new ATOM 0 HB3 LYS A 14 9.793 6.168 7.728 1.00 0.00 H new ATOM 0 HG2 LYS A 14 11.287 7.755 5.579 1.00 0.00 H new ATOM 0 HG3 LYS A 14 11.989 7.310 7.122 1.00 0.00 H new ATOM 0 HD2 LYS A 14 11.296 4.850 6.495 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.104 5.465 4.866 1.00 0.00 H new ATOM 0 HE2 LYS A 14 13.466 6.337 4.926 1.00 0.00 H new ATOM 0 HE3 LYS A 14 13.655 5.694 6.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 14.498 4.146 4.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 13.165 3.467 5.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 12.982 4.090 4.120 1.00 0.00 H new ATOM 229 N GLU A 15 6.865 7.863 6.943 1.00 0.00 N ATOM 230 CA GLU A 15 5.527 7.871 7.597 1.00 0.00 C ATOM 231 C GLU A 15 4.480 7.294 6.640 1.00 0.00 C ATOM 232 O GLU A 15 3.665 6.471 7.012 1.00 0.00 O ATOM 233 CB GLU A 15 5.156 9.311 7.945 1.00 0.00 C ATOM 234 CG GLU A 15 6.086 9.831 9.045 1.00 0.00 C ATOM 235 CD GLU A 15 5.776 11.303 9.322 1.00 0.00 C ATOM 236 OE1 GLU A 15 4.893 11.837 8.671 1.00 0.00 O ATOM 237 OE2 GLU A 15 6.428 11.873 10.181 1.00 0.00 O ATOM 0 H GLU A 15 7.291 8.781 6.816 1.00 0.00 H new ATOM 0 HA GLU A 15 5.558 7.264 8.502 1.00 0.00 H new ATOM 0 HB2 GLU A 15 5.236 9.942 7.060 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.119 9.359 8.279 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.956 9.244 9.954 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.126 9.719 8.740 1.00 0.00 H new ATOM 244 N SER A 16 4.493 7.721 5.407 1.00 0.00 N ATOM 245 CA SER A 16 3.502 7.200 4.424 1.00 0.00 C ATOM 246 C SER A 16 3.712 5.694 4.229 1.00 0.00 C ATOM 247 O SER A 16 2.773 4.923 4.179 1.00 0.00 O ATOM 248 CB SER A 16 3.696 7.918 3.090 1.00 0.00 C ATOM 249 OG SER A 16 3.456 9.308 3.266 1.00 0.00 O ATOM 0 H SER A 16 5.149 8.410 5.038 1.00 0.00 H new ATOM 0 HA SER A 16 2.492 7.377 4.794 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.709 7.756 2.720 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.015 7.511 2.342 1.00 0.00 H new ATOM 0 HG SER A 16 3.581 9.772 2.412 1.00 0.00 H new ATOM 255 N VAL A 17 4.941 5.277 4.116 1.00 0.00 N ATOM 256 CA VAL A 17 5.231 3.827 3.925 1.00 0.00 C ATOM 257 C VAL A 17 4.828 3.053 5.183 1.00 0.00 C ATOM 258 O VAL A 17 4.250 1.986 5.110 1.00 0.00 O ATOM 259 CB VAL A 17 6.727 3.642 3.659 1.00 0.00 C ATOM 260 CG1 VAL A 17 7.074 2.148 3.654 1.00 0.00 C ATOM 261 CG2 VAL A 17 7.083 4.250 2.299 1.00 0.00 C ATOM 0 H VAL A 17 5.763 5.881 4.148 1.00 0.00 H new ATOM 0 HA VAL A 17 4.662 3.448 3.076 1.00 0.00 H new ATOM 0 HB VAL A 17 7.295 4.141 4.444 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.140 2.023 3.464 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.824 1.713 4.622 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.505 1.645 2.872 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.148 4.118 2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.511 3.752 1.517 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.844 5.313 2.302 1.00 0.00 H new ATOM 271 N GLN A 18 5.142 3.577 6.335 1.00 0.00 N ATOM 272 CA GLN A 18 4.788 2.870 7.598 1.00 0.00 C ATOM 273 C GLN A 18 3.269 2.714 7.687 1.00 0.00 C ATOM 274 O GLN A 18 2.759 1.666 8.032 1.00 0.00 O ATOM 275 CB GLN A 18 5.283 3.697 8.788 1.00 0.00 C ATOM 276 CG GLN A 18 5.071 2.925 10.094 1.00 0.00 C ATOM 277 CD GLN A 18 5.979 1.696 10.113 1.00 0.00 C ATOM 278 OE1 GLN A 18 7.122 1.764 9.705 1.00 0.00 O ATOM 279 NE2 GLN A 18 5.519 0.566 10.575 1.00 0.00 N ATOM 0 H GLN A 18 5.629 4.465 6.457 1.00 0.00 H new ATOM 0 HA GLN A 18 5.255 1.885 7.611 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.340 3.931 8.663 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.749 4.646 8.828 1.00 0.00 H new ATOM 0 HG2 GLN A 18 5.291 3.566 10.948 1.00 0.00 H new ATOM 0 HG3 GLN A 18 4.028 2.621 10.184 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.560 0.508 10.918 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.118 -0.259 10.594 1.00 0.00 H new ATOM 288 N ILE A 19 2.539 3.752 7.384 1.00 0.00 N ATOM 289 CA ILE A 19 1.053 3.659 7.454 1.00 0.00 C ATOM 290 C ILE A 19 0.550 2.651 6.415 1.00 0.00 C ATOM 291 O ILE A 19 -0.289 1.816 6.693 1.00 0.00 O ATOM 292 CB ILE A 19 0.459 5.039 7.153 1.00 0.00 C ATOM 293 CG1 ILE A 19 0.802 6.004 8.293 1.00 0.00 C ATOM 294 CG2 ILE A 19 -1.061 4.932 7.008 1.00 0.00 C ATOM 295 CD1 ILE A 19 0.459 7.437 7.874 1.00 0.00 C ATOM 0 H ILE A 19 2.906 4.658 7.092 1.00 0.00 H new ATOM 0 HA ILE A 19 0.750 3.330 8.448 1.00 0.00 H new ATOM 0 HB ILE A 19 0.880 5.415 6.220 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.246 5.734 9.191 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.861 5.930 8.539 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.476 5.917 6.794 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.302 4.252 6.191 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.489 4.551 7.935 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.704 8.122 8.686 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.034 7.705 6.988 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.605 7.506 7.650 1.00 0.00 H new ATOM 307 N LEU A 20 1.059 2.730 5.219 1.00 0.00 N ATOM 308 CA LEU A 20 0.622 1.786 4.152 1.00 0.00 C ATOM 309 C LEU A 20 1.047 0.360 4.512 1.00 0.00 C ATOM 310 O LEU A 20 0.314 -0.589 4.321 1.00 0.00 O ATOM 311 CB LEU A 20 1.270 2.206 2.828 1.00 0.00 C ATOM 312 CG LEU A 20 0.506 3.396 2.207 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.447 4.198 1.295 1.00 0.00 C ATOM 314 CD2 LEU A 20 -0.675 2.883 1.367 1.00 0.00 C ATOM 0 H LEU A 20 1.762 3.411 4.932 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.463 1.812 4.057 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.311 2.482 2.997 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.272 1.365 2.134 1.00 0.00 H new ATOM 0 HG LEU A 20 0.136 4.031 3.012 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.904 5.036 0.859 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.287 4.574 1.879 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.819 3.553 0.499 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.208 3.729 0.933 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.302 2.241 0.569 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.354 2.314 2.003 1.00 0.00 H new ATOM 326 N ARG A 21 2.239 0.205 5.017 1.00 0.00 N ATOM 327 CA ARG A 21 2.726 -1.156 5.379 1.00 0.00 C ATOM 328 C ARG A 21 1.837 -1.730 6.485 1.00 0.00 C ATOM 329 O ARG A 21 1.450 -2.881 6.454 1.00 0.00 O ATOM 330 CB ARG A 21 4.169 -1.053 5.880 1.00 0.00 C ATOM 331 CG ARG A 21 4.729 -2.453 6.157 1.00 0.00 C ATOM 332 CD ARG A 21 6.154 -2.336 6.711 1.00 0.00 C ATOM 333 NE ARG A 21 7.046 -1.753 5.668 1.00 0.00 N ATOM 334 CZ ARG A 21 8.298 -1.494 5.938 1.00 0.00 C ATOM 335 NH1 ARG A 21 8.785 -1.761 7.119 1.00 0.00 N ATOM 336 NH2 ARG A 21 9.064 -0.965 5.024 1.00 0.00 N ATOM 0 H ARG A 21 2.898 0.963 5.195 1.00 0.00 H new ATOM 0 HA ARG A 21 2.688 -1.810 4.508 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.785 -0.546 5.137 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.205 -0.452 6.788 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.092 -2.976 6.871 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.732 -3.043 5.240 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.159 -1.708 7.602 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.521 -3.318 7.011 1.00 0.00 H new ATOM 0 HE ARG A 21 6.677 -1.555 4.738 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.188 -2.174 7.836 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.763 -1.557 7.325 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.685 -0.754 4.101 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.042 -0.762 5.233 1.00 0.00 H new ATOM 350 N ASP A 22 1.516 -0.930 7.462 1.00 0.00 N ATOM 351 CA ASP A 22 0.654 -1.410 8.579 1.00 0.00 C ATOM 352 C ASP A 22 -0.728 -1.786 8.039 1.00 0.00 C ATOM 353 O ASP A 22 -1.265 -2.834 8.344 1.00 0.00 O ATOM 354 CB ASP A 22 0.509 -0.284 9.602 1.00 0.00 C ATOM 355 CG ASP A 22 -0.378 -0.745 10.761 1.00 0.00 C ATOM 356 OD1 ASP A 22 -0.906 -1.842 10.680 1.00 0.00 O ATOM 357 OD2 ASP A 22 -0.520 0.014 11.706 1.00 0.00 O ATOM 0 H ASP A 22 1.815 0.042 7.536 1.00 0.00 H new ATOM 0 HA ASP A 22 1.106 -2.286 9.045 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.490 0.007 9.977 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.075 0.596 9.128 1.00 0.00 H new ATOM 362 N TRP A 23 -1.309 -0.933 7.243 1.00 0.00 N ATOM 363 CA TRP A 23 -2.658 -1.230 6.685 1.00 0.00 C ATOM 364 C TRP A 23 -2.589 -2.489 5.822 1.00 0.00 C ATOM 365 O TRP A 23 -3.380 -3.402 5.967 1.00 0.00 O ATOM 366 CB TRP A 23 -3.111 -0.051 5.820 1.00 0.00 C ATOM 367 CG TRP A 23 -4.399 -0.394 5.144 1.00 0.00 C ATOM 368 CD1 TRP A 23 -4.518 -0.825 3.866 1.00 0.00 C ATOM 369 CD2 TRP A 23 -5.749 -0.340 5.685 1.00 0.00 C ATOM 370 NE1 TRP A 23 -5.855 -1.046 3.592 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.655 -0.759 4.681 1.00 0.00 C ATOM 372 CE3 TRP A 23 -6.267 0.027 6.937 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -8.027 -0.814 4.915 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -7.649 -0.027 7.176 1.00 0.00 C ATOM 375 CH2 TRP A 23 -8.527 -0.446 6.168 1.00 0.00 C ATOM 0 H TRP A 23 -0.907 -0.041 6.954 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.365 -1.387 7.500 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.238 0.839 6.437 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.349 0.182 5.077 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -3.702 -0.972 3.174 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.208 -1.380 2.695 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.599 0.353 7.720 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.699 -1.138 4.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.038 0.256 8.143 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.589 -0.485 6.359 1.00 0.00 H new ATOM 386 N LEU A 24 -1.655 -2.541 4.917 1.00 0.00 N ATOM 387 CA LEU A 24 -1.538 -3.738 4.039 1.00 0.00 C ATOM 388 C LEU A 24 -1.183 -4.962 4.882 1.00 0.00 C ATOM 389 O LEU A 24 -1.706 -6.042 4.683 1.00 0.00 O ATOM 390 CB LEU A 24 -0.446 -3.500 2.992 1.00 0.00 C ATOM 391 CG LEU A 24 -0.266 -4.752 2.116 1.00 0.00 C ATOM 392 CD1 LEU A 24 -1.601 -5.136 1.455 1.00 0.00 C ATOM 393 CD2 LEU A 24 0.785 -4.469 1.032 1.00 0.00 C ATOM 0 H LEU A 24 -0.967 -1.807 4.746 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.490 -3.912 3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.710 -2.646 2.368 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.494 -3.255 3.486 1.00 0.00 H new ATOM 0 HG LEU A 24 0.067 -5.580 2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.460 -6.023 0.838 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.342 -5.345 2.226 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.949 -4.312 0.831 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.914 -5.355 0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.453 -3.636 0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.734 -4.215 1.503 1.00 0.00 H new ATOM 405 N TYR A 25 -0.285 -4.804 5.812 1.00 0.00 N ATOM 406 CA TYR A 25 0.124 -5.957 6.662 1.00 0.00 C ATOM 407 C TYR A 25 -1.088 -6.485 7.431 1.00 0.00 C ATOM 408 O TYR A 25 -1.352 -7.672 7.464 1.00 0.00 O ATOM 409 CB TYR A 25 1.191 -5.491 7.650 1.00 0.00 C ATOM 410 CG TYR A 25 1.547 -6.622 8.585 1.00 0.00 C ATOM 411 CD1 TYR A 25 2.379 -7.661 8.146 1.00 0.00 C ATOM 412 CD2 TYR A 25 1.046 -6.632 9.893 1.00 0.00 C ATOM 413 CE1 TYR A 25 2.707 -8.708 9.015 1.00 0.00 C ATOM 414 CE2 TYR A 25 1.374 -7.679 10.761 1.00 0.00 C ATOM 415 CZ TYR A 25 2.205 -8.717 10.322 1.00 0.00 C ATOM 416 OH TYR A 25 2.527 -9.750 11.178 1.00 0.00 O ATOM 0 H TYR A 25 0.185 -3.924 6.021 1.00 0.00 H new ATOM 0 HA TYR A 25 0.523 -6.753 6.034 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.078 -5.158 7.112 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.825 -4.637 8.220 1.00 0.00 H new ATOM 0 HD1 TYR A 25 2.767 -7.654 7.138 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.406 -5.831 10.232 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.348 -9.509 8.677 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.987 -7.687 11.769 1.00 0.00 H new ATOM 0 HH TYR A 25 2.097 -9.602 12.046 1.00 0.00 H new ATOM 426 N GLU A 26 -1.828 -5.607 8.049 1.00 0.00 N ATOM 427 CA GLU A 26 -3.027 -6.045 8.816 1.00 0.00 C ATOM 428 C GLU A 26 -4.080 -6.589 7.852 1.00 0.00 C ATOM 429 O GLU A 26 -4.756 -7.561 8.134 1.00 0.00 O ATOM 430 CB GLU A 26 -3.598 -4.849 9.577 1.00 0.00 C ATOM 431 CG GLU A 26 -2.629 -4.436 10.685 1.00 0.00 C ATOM 432 CD GLU A 26 -3.156 -3.181 11.385 1.00 0.00 C ATOM 433 OE1 GLU A 26 -4.226 -2.724 11.018 1.00 0.00 O ATOM 434 OE2 GLU A 26 -2.478 -2.696 12.277 1.00 0.00 O ATOM 0 H GLU A 26 -1.653 -4.602 8.056 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.747 -6.828 9.520 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -3.762 -4.015 8.894 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.567 -5.106 10.005 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -2.517 -5.247 11.405 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -1.642 -4.243 10.266 1.00 0.00 H new ATOM 441 N HIS A 27 -4.219 -5.967 6.710 1.00 0.00 N ATOM 442 CA HIS A 27 -5.219 -6.430 5.701 1.00 0.00 C ATOM 443 C HIS A 27 -4.481 -7.169 4.583 1.00 0.00 C ATOM 444 O HIS A 27 -4.890 -7.166 3.439 1.00 0.00 O ATOM 445 CB HIS A 27 -5.959 -5.218 5.135 1.00 0.00 C ATOM 446 CG HIS A 27 -6.782 -4.580 6.226 1.00 0.00 C ATOM 447 ND1 HIS A 27 -8.039 -5.051 6.573 1.00 0.00 N ATOM 448 CD2 HIS A 27 -6.541 -3.511 7.055 1.00 0.00 C ATOM 449 CE1 HIS A 27 -8.503 -4.272 7.569 1.00 0.00 C ATOM 450 NE2 HIS A 27 -7.630 -3.319 7.901 1.00 0.00 N ATOM 0 H HIS A 27 -3.677 -5.150 6.430 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.943 -7.102 6.163 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.246 -4.498 4.733 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.603 -5.523 4.310 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -5.643 -2.911 7.051 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.465 -4.403 8.042 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -7.737 -2.604 8.620 1.00 0.00 H new ATOM 458 N ARG A 28 -3.389 -7.803 4.919 1.00 0.00 N ATOM 459 CA ARG A 28 -2.601 -8.553 3.899 1.00 0.00 C ATOM 460 C ARG A 28 -3.455 -9.675 3.306 1.00 0.00 C ATOM 461 O ARG A 28 -3.391 -9.963 2.127 1.00 0.00 O ATOM 462 CB ARG A 28 -1.359 -9.149 4.575 1.00 0.00 C ATOM 463 CG ARG A 28 -1.790 -10.153 5.654 1.00 0.00 C ATOM 464 CD ARG A 28 -0.568 -10.624 6.441 1.00 0.00 C ATOM 465 NE ARG A 28 -0.997 -11.588 7.498 1.00 0.00 N ATOM 466 CZ ARG A 28 -1.082 -12.868 7.242 1.00 0.00 C ATOM 467 NH1 ARG A 28 -0.796 -13.324 6.052 1.00 0.00 N ATOM 468 NH2 ARG A 28 -1.457 -13.696 8.179 1.00 0.00 N ATOM 0 H ARG A 28 -3.007 -7.833 5.864 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.299 -7.879 3.097 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.732 -9.644 3.834 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.760 -8.355 5.021 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.511 -9.690 6.327 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.287 -11.006 5.192 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.149 -11.098 5.771 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -0.064 -9.771 6.895 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.226 -11.244 8.431 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.504 -12.681 5.316 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -0.864 -14.323 5.859 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.683 -13.345 9.109 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -1.524 -14.694 7.981 1.00 0.00 H new ATOM 482 N TYR A 29 -4.240 -10.322 4.118 1.00 0.00 N ATOM 483 CA TYR A 29 -5.083 -11.439 3.612 1.00 0.00 C ATOM 484 C TYR A 29 -6.244 -10.875 2.792 1.00 0.00 C ATOM 485 O TYR A 29 -6.885 -11.586 2.042 1.00 0.00 O ATOM 486 CB TYR A 29 -5.632 -12.223 4.804 1.00 0.00 C ATOM 487 CG TYR A 29 -6.288 -13.496 4.321 1.00 0.00 C ATOM 488 CD1 TYR A 29 -5.496 -14.590 3.952 1.00 0.00 C ATOM 489 CD2 TYR A 29 -7.684 -13.585 4.243 1.00 0.00 C ATOM 490 CE1 TYR A 29 -6.098 -15.772 3.506 1.00 0.00 C ATOM 491 CE2 TYR A 29 -8.287 -14.767 3.797 1.00 0.00 C ATOM 492 CZ TYR A 29 -7.493 -15.861 3.427 1.00 0.00 C ATOM 493 OH TYR A 29 -8.086 -17.026 2.985 1.00 0.00 O ATOM 0 H TYR A 29 -4.335 -10.125 5.114 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.485 -12.096 2.980 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.825 -12.459 5.498 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.354 -11.615 5.349 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.420 -14.522 4.012 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -8.295 -12.741 4.527 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.486 -16.616 3.223 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -9.363 -14.836 3.738 1.00 0.00 H new ATOM 0 HH TYR A 29 -9.060 -16.920 2.992 1.00 0.00 H new ATOM 503 N ASN A 30 -6.517 -9.600 2.934 1.00 0.00 N ATOM 504 CA ASN A 30 -7.640 -8.963 2.174 1.00 0.00 C ATOM 505 C ASN A 30 -7.096 -7.826 1.307 1.00 0.00 C ATOM 506 O ASN A 30 -6.593 -8.047 0.221 1.00 0.00 O ATOM 507 CB ASN A 30 -8.658 -8.397 3.168 1.00 0.00 C ATOM 508 CG ASN A 30 -9.777 -7.689 2.401 1.00 0.00 C ATOM 509 OD1 ASN A 30 -10.306 -8.221 1.445 1.00 0.00 O ATOM 510 ND2 ASN A 30 -10.164 -6.502 2.782 1.00 0.00 N ATOM 0 H ASN A 30 -6.005 -8.968 3.549 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.117 -9.707 1.536 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.072 -9.200 3.778 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -8.170 -7.699 3.848 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.909 -6.022 2.277 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.721 -6.054 3.584 1.00 0.00 H new ATOM 517 N ALA A 31 -7.200 -6.608 1.786 1.00 0.00 N ATOM 518 CA ALA A 31 -6.705 -5.424 1.019 1.00 0.00 C ATOM 519 C ALA A 31 -7.022 -5.588 -0.468 1.00 0.00 C ATOM 520 O ALA A 31 -6.233 -6.121 -1.227 1.00 0.00 O ATOM 521 CB ALA A 31 -5.193 -5.277 1.216 1.00 0.00 C ATOM 0 H ALA A 31 -7.614 -6.383 2.691 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.205 -4.528 1.388 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.835 -4.413 0.656 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.976 -5.138 2.275 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.690 -6.175 0.858 1.00 0.00 H new ATOM 527 N TYR A 32 -8.177 -5.139 -0.889 1.00 0.00 N ATOM 528 CA TYR A 32 -8.564 -5.269 -2.325 1.00 0.00 C ATOM 529 C TYR A 32 -8.318 -3.933 -3.047 1.00 0.00 C ATOM 530 O TYR A 32 -8.343 -2.881 -2.438 1.00 0.00 O ATOM 531 CB TYR A 32 -10.057 -5.641 -2.407 1.00 0.00 C ATOM 532 CG TYR A 32 -10.209 -7.146 -2.362 1.00 0.00 C ATOM 533 CD1 TYR A 32 -9.653 -7.866 -1.301 1.00 0.00 C ATOM 534 CD2 TYR A 32 -10.893 -7.820 -3.384 1.00 0.00 C ATOM 535 CE1 TYR A 32 -9.778 -9.258 -1.257 1.00 0.00 C ATOM 536 CE2 TYR A 32 -11.020 -9.213 -3.338 1.00 0.00 C ATOM 537 CZ TYR A 32 -10.461 -9.930 -2.276 1.00 0.00 C ATOM 538 OH TYR A 32 -10.582 -11.303 -2.231 1.00 0.00 O ATOM 0 H TYR A 32 -8.872 -4.686 -0.296 1.00 0.00 H new ATOM 0 HA TYR A 32 -7.966 -6.045 -2.803 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -10.601 -5.186 -1.580 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.490 -5.249 -3.328 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.126 -7.347 -0.514 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -11.321 -7.265 -4.205 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -9.348 -9.814 -0.437 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -11.549 -9.734 -4.122 1.00 0.00 H new ATOM 0 HH TYR A 32 -11.085 -11.613 -3.013 1.00 0.00 H new ATOM 548 N PRO A 33 -8.101 -3.977 -4.340 1.00 0.00 N ATOM 549 CA PRO A 33 -7.864 -2.752 -5.163 1.00 0.00 C ATOM 550 C PRO A 33 -9.149 -1.921 -5.317 1.00 0.00 C ATOM 551 O PRO A 33 -9.330 -1.204 -6.282 1.00 0.00 O ATOM 552 CB PRO A 33 -7.399 -3.316 -6.518 1.00 0.00 C ATOM 553 CG PRO A 33 -8.012 -4.677 -6.597 1.00 0.00 C ATOM 554 CD PRO A 33 -8.052 -5.201 -5.162 1.00 0.00 C ATOM 0 HA PRO A 33 -7.138 -2.075 -4.712 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -7.729 -2.685 -7.343 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.312 -3.368 -6.572 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -9.014 -4.630 -7.024 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -7.423 -5.334 -7.237 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -8.924 -5.832 -4.991 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.173 -5.802 -4.931 1.00 0.00 H new ATOM 562 N SER A 34 -10.048 -2.030 -4.376 1.00 0.00 N ATOM 563 CA SER A 34 -11.328 -1.270 -4.466 1.00 0.00 C ATOM 564 C SER A 34 -11.083 0.226 -4.229 1.00 0.00 C ATOM 565 O SER A 34 -10.138 0.621 -3.574 1.00 0.00 O ATOM 566 CB SER A 34 -12.300 -1.805 -3.412 1.00 0.00 C ATOM 567 OG SER A 34 -12.832 -3.046 -3.855 1.00 0.00 O ATOM 0 H SER A 34 -9.950 -2.615 -3.546 1.00 0.00 H new ATOM 0 HA SER A 34 -11.750 -1.398 -5.463 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.787 -1.935 -2.459 1.00 0.00 H new ATOM 0 HB3 SER A 34 -13.105 -1.089 -3.245 1.00 0.00 H new ATOM 0 HG SER A 34 -13.454 -3.394 -3.182 1.00 0.00 H new ATOM 573 N GLU A 35 -11.938 1.059 -4.766 1.00 0.00 N ATOM 574 CA GLU A 35 -11.786 2.533 -4.590 1.00 0.00 C ATOM 575 C GLU A 35 -12.002 2.909 -3.120 1.00 0.00 C ATOM 576 O GLU A 35 -11.394 3.828 -2.606 1.00 0.00 O ATOM 577 CB GLU A 35 -12.824 3.248 -5.456 1.00 0.00 C ATOM 578 CG GLU A 35 -12.481 3.048 -6.933 1.00 0.00 C ATOM 579 CD GLU A 35 -13.564 3.687 -7.806 1.00 0.00 C ATOM 580 OE1 GLU A 35 -14.501 4.234 -7.247 1.00 0.00 O ATOM 581 OE2 GLU A 35 -13.436 3.621 -9.017 1.00 0.00 O ATOM 0 H GLU A 35 -12.743 0.776 -5.325 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.782 2.833 -4.890 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.820 2.857 -5.247 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -12.843 4.311 -5.217 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.512 3.494 -7.155 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -12.401 1.984 -7.157 1.00 0.00 H new ATOM 588 N GLN A 36 -12.872 2.215 -2.443 1.00 0.00 N ATOM 589 CA GLN A 36 -13.132 2.539 -1.011 1.00 0.00 C ATOM 590 C GLN A 36 -11.831 2.409 -0.216 1.00 0.00 C ATOM 591 O GLN A 36 -11.501 3.246 0.603 1.00 0.00 O ATOM 592 CB GLN A 36 -14.167 1.557 -0.462 1.00 0.00 C ATOM 593 CG GLN A 36 -15.519 1.810 -1.135 1.00 0.00 C ATOM 594 CD GLN A 36 -16.542 0.783 -0.642 1.00 0.00 C ATOM 595 OE1 GLN A 36 -16.239 -0.390 -0.527 1.00 0.00 O ATOM 596 NE2 GLN A 36 -17.753 1.176 -0.352 1.00 0.00 N ATOM 0 H GLN A 36 -13.415 1.437 -2.818 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.507 3.559 -0.923 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -13.844 0.532 -0.645 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -14.259 1.675 0.618 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -15.865 2.819 -0.910 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -15.415 1.743 -2.218 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -18.007 2.159 -0.448 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -18.445 0.500 -0.029 1.00 0.00 H new ATOM 605 N GLU A 37 -11.088 1.364 -0.454 1.00 0.00 N ATOM 606 CA GLU A 37 -9.805 1.175 0.280 1.00 0.00 C ATOM 607 C GLU A 37 -8.799 2.237 -0.168 1.00 0.00 C ATOM 608 O GLU A 37 -8.036 2.761 0.621 1.00 0.00 O ATOM 609 CB GLU A 37 -9.255 -0.219 -0.022 1.00 0.00 C ATOM 610 CG GLU A 37 -7.966 -0.444 0.771 1.00 0.00 C ATOM 611 CD GLU A 37 -7.465 -1.873 0.543 1.00 0.00 C ATOM 612 OE1 GLU A 37 -8.233 -2.676 0.040 1.00 0.00 O ATOM 613 OE2 GLU A 37 -6.322 -2.137 0.876 1.00 0.00 O ATOM 0 H GLU A 37 -11.314 0.631 -1.126 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.976 1.274 1.352 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.993 -0.977 0.241 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -9.060 -0.321 -1.090 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -7.206 0.273 0.460 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -8.146 -0.276 1.833 1.00 0.00 H new ATOM 620 N LYS A 38 -8.788 2.556 -1.434 1.00 0.00 N ATOM 621 CA LYS A 38 -7.834 3.584 -1.937 1.00 0.00 C ATOM 622 C LYS A 38 -8.162 4.935 -1.305 1.00 0.00 C ATOM 623 O LYS A 38 -7.287 5.693 -0.934 1.00 0.00 O ATOM 624 CB LYS A 38 -7.958 3.693 -3.453 1.00 0.00 C ATOM 625 CG LYS A 38 -7.435 2.411 -4.107 1.00 0.00 C ATOM 626 CD LYS A 38 -7.654 2.471 -5.626 1.00 0.00 C ATOM 627 CE LYS A 38 -6.573 3.332 -6.289 1.00 0.00 C ATOM 628 NZ LYS A 38 -6.693 3.221 -7.770 1.00 0.00 N ATOM 0 H LYS A 38 -9.399 2.148 -2.142 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.817 3.295 -1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -8.999 3.856 -3.732 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.393 4.553 -3.813 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.374 2.288 -3.889 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.949 1.545 -3.691 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.632 1.464 -6.043 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.639 2.884 -5.842 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -6.681 4.372 -5.981 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -5.584 3.005 -5.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -5.912 2.642 -8.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.600 2.774 -8.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.651 4.170 -8.194 1.00 0.00 H new ATOM 642 N ALA A 39 -9.422 5.247 -1.185 1.00 0.00 N ATOM 643 CA ALA A 39 -9.813 6.548 -0.580 1.00 0.00 C ATOM 644 C ALA A 39 -9.308 6.597 0.860 1.00 0.00 C ATOM 645 O ALA A 39 -8.832 7.610 1.328 1.00 0.00 O ATOM 646 CB ALA A 39 -11.336 6.666 -0.585 1.00 0.00 C ATOM 0 H ALA A 39 -10.198 4.655 -1.481 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.380 7.369 -1.152 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.629 7.618 -0.142 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.702 6.615 -1.611 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.766 5.849 -0.005 1.00 0.00 H new ATOM 652 N LEU A 40 -9.412 5.503 1.563 1.00 0.00 N ATOM 653 CA LEU A 40 -8.942 5.469 2.976 1.00 0.00 C ATOM 654 C LEU A 40 -7.426 5.714 3.001 1.00 0.00 C ATOM 655 O LEU A 40 -6.906 6.453 3.812 1.00 0.00 O ATOM 656 CB LEU A 40 -9.264 4.087 3.565 1.00 0.00 C ATOM 657 CG LEU A 40 -9.393 4.170 5.092 1.00 0.00 C ATOM 658 CD1 LEU A 40 -9.809 2.797 5.638 1.00 0.00 C ATOM 659 CD2 LEU A 40 -8.055 4.603 5.717 1.00 0.00 C ATOM 0 H LEU A 40 -9.804 4.627 1.217 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.438 6.240 3.566 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.192 3.710 3.136 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.479 3.380 3.298 1.00 0.00 H new ATOM 0 HG LEU A 40 -10.150 4.910 5.351 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.902 2.850 6.723 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -10.767 2.508 5.205 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -9.054 2.057 5.374 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.160 4.658 6.800 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.283 3.876 5.464 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.772 5.582 5.330 1.00 0.00 H new ATOM 671 N LEU A 41 -6.714 5.084 2.111 1.00 0.00 N ATOM 672 CA LEU A 41 -5.241 5.274 2.069 1.00 0.00 C ATOM 673 C LEU A 41 -4.923 6.682 1.559 1.00 0.00 C ATOM 674 O LEU A 41 -4.019 7.343 2.033 1.00 0.00 O ATOM 675 CB LEU A 41 -4.629 4.234 1.131 1.00 0.00 C ATOM 676 CG LEU A 41 -4.816 2.826 1.716 1.00 0.00 C ATOM 677 CD1 LEU A 41 -4.363 1.786 0.682 1.00 0.00 C ATOM 678 CD2 LEU A 41 -3.997 2.662 3.015 1.00 0.00 C ATOM 0 H LEU A 41 -7.090 4.445 1.410 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.824 5.153 3.069 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.100 4.295 0.150 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.568 4.440 0.989 1.00 0.00 H new ATOM 0 HG LEU A 41 -5.870 2.678 1.953 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.494 0.785 1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.961 1.888 -0.223 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.312 1.946 0.442 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -4.143 1.658 3.413 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -2.940 2.817 2.800 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.329 3.396 3.750 1.00 0.00 H new ATOM 690 N SER A 42 -5.653 7.137 0.576 1.00 0.00 N ATOM 691 CA SER A 42 -5.396 8.492 0.010 1.00 0.00 C ATOM 692 C SER A 42 -5.637 9.571 1.072 1.00 0.00 C ATOM 693 O SER A 42 -4.829 10.460 1.265 1.00 0.00 O ATOM 694 CB SER A 42 -6.350 8.725 -1.159 1.00 0.00 C ATOM 695 OG SER A 42 -6.052 7.811 -2.205 1.00 0.00 O ATOM 0 H SER A 42 -6.420 6.626 0.139 1.00 0.00 H new ATOM 0 HA SER A 42 -4.360 8.549 -0.323 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.382 8.595 -0.832 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.257 9.749 -1.520 1.00 0.00 H new ATOM 0 HG SER A 42 -6.421 6.930 -1.985 1.00 0.00 H new ATOM 701 N GLN A 43 -6.747 9.503 1.757 1.00 0.00 N ATOM 702 CA GLN A 43 -7.049 10.526 2.799 1.00 0.00 C ATOM 703 C GLN A 43 -6.096 10.348 3.982 1.00 0.00 C ATOM 704 O GLN A 43 -5.629 11.302 4.573 1.00 0.00 O ATOM 705 CB GLN A 43 -8.504 10.359 3.263 1.00 0.00 C ATOM 706 CG GLN A 43 -8.656 9.064 4.060 1.00 0.00 C ATOM 707 CD GLN A 43 -10.132 8.807 4.350 1.00 0.00 C ATOM 708 OE1 GLN A 43 -10.896 8.497 3.459 1.00 0.00 O ATOM 709 NE2 GLN A 43 -10.567 8.934 5.571 1.00 0.00 N ATOM 0 H GLN A 43 -7.459 8.782 1.639 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.916 11.526 2.386 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.798 11.210 3.878 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -9.170 10.344 2.400 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.235 8.229 3.499 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.099 9.133 4.994 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.923 9.195 6.317 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.552 8.773 5.781 1.00 0.00 H new ATOM 718 N GLN A 44 -5.815 9.126 4.336 1.00 0.00 N ATOM 719 CA GLN A 44 -4.904 8.871 5.483 1.00 0.00 C ATOM 720 C GLN A 44 -3.489 9.329 5.125 1.00 0.00 C ATOM 721 O GLN A 44 -2.777 9.874 5.948 1.00 0.00 O ATOM 722 CB GLN A 44 -4.894 7.369 5.787 1.00 0.00 C ATOM 723 CG GLN A 44 -4.094 7.102 7.064 1.00 0.00 C ATOM 724 CD GLN A 44 -4.835 7.688 8.265 1.00 0.00 C ATOM 725 OE1 GLN A 44 -4.543 8.788 8.694 1.00 0.00 O ATOM 726 NE2 GLN A 44 -5.787 7.000 8.829 1.00 0.00 N ATOM 0 H GLN A 44 -6.179 8.290 3.878 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.249 9.423 6.357 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.915 7.006 5.904 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.456 6.823 4.952 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.953 6.030 7.199 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.102 7.547 6.983 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.032 6.078 8.469 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.288 7.384 9.631 1.00 0.00 H new ATOM 735 N THR A 45 -3.071 9.098 3.909 1.00 0.00 N ATOM 736 CA THR A 45 -1.702 9.497 3.484 1.00 0.00 C ATOM 737 C THR A 45 -1.769 10.796 2.687 1.00 0.00 C ATOM 738 O THR A 45 -2.830 11.293 2.359 1.00 0.00 O ATOM 739 CB THR A 45 -1.105 8.391 2.612 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.899 8.230 1.445 1.00 0.00 O ATOM 741 CG2 THR A 45 -1.073 7.080 3.399 1.00 0.00 C ATOM 0 H THR A 45 -3.628 8.644 3.185 1.00 0.00 H new ATOM 0 HA THR A 45 -1.077 9.649 4.364 1.00 0.00 H new ATOM 0 HB THR A 45 -0.089 8.662 2.324 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.619 7.590 1.625 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.648 6.293 2.777 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.462 7.207 4.292 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.087 6.805 3.689 1.00 0.00 H new ATOM 749 N HIS A 46 -0.633 11.345 2.376 1.00 0.00 N ATOM 750 CA HIS A 46 -0.582 12.612 1.591 1.00 0.00 C ATOM 751 C HIS A 46 -0.365 12.275 0.112 1.00 0.00 C ATOM 752 O HIS A 46 -0.117 13.141 -0.706 1.00 0.00 O ATOM 753 CB HIS A 46 0.579 13.468 2.104 1.00 0.00 C ATOM 754 CG HIS A 46 0.285 13.921 3.509 1.00 0.00 C ATOM 755 ND1 HIS A 46 -0.644 14.910 3.783 1.00 0.00 N ATOM 756 CD2 HIS A 46 0.784 13.527 4.726 1.00 0.00 C ATOM 757 CE1 HIS A 46 -0.676 15.079 5.118 1.00 0.00 C ATOM 758 NE2 HIS A 46 0.175 14.261 5.741 1.00 0.00 N ATOM 0 H HIS A 46 0.278 10.966 2.635 1.00 0.00 H new ATOM 0 HA HIS A 46 -1.516 13.163 1.703 1.00 0.00 H new ATOM 0 HB2 HIS A 46 1.506 12.894 2.082 1.00 0.00 H new ATOM 0 HB3 HIS A 46 0.723 14.331 1.455 1.00 0.00 H new ATOM 0 HD2 HIS A 46 1.534 12.764 4.874 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.313 15.790 5.623 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.343 14.189 6.744 1.00 0.00 H new ATOM 766 N LEU A 47 -0.446 11.016 -0.235 1.00 0.00 N ATOM 767 CA LEU A 47 -0.234 10.603 -1.655 1.00 0.00 C ATOM 768 C LEU A 47 -1.578 10.521 -2.383 1.00 0.00 C ATOM 769 O LEU A 47 -2.590 10.164 -1.811 1.00 0.00 O ATOM 770 CB LEU A 47 0.440 9.232 -1.690 1.00 0.00 C ATOM 771 CG LEU A 47 1.764 9.283 -0.917 1.00 0.00 C ATOM 772 CD1 LEU A 47 2.406 7.891 -0.931 1.00 0.00 C ATOM 773 CD2 LEU A 47 2.719 10.300 -1.566 1.00 0.00 C ATOM 0 H LEU A 47 -0.651 10.252 0.409 1.00 0.00 H new ATOM 0 HA LEU A 47 0.399 11.340 -2.149 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.218 8.482 -1.252 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.622 8.933 -2.722 1.00 0.00 H new ATOM 0 HG LEU A 47 1.570 9.591 0.110 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.348 7.919 -0.383 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.733 7.175 -0.459 1.00 0.00 H new ATOM 0 HD13 LEU A 47 2.594 7.587 -1.961 1.00 0.00 H new ATOM 0 HD21 LEU A 47 3.655 10.327 -1.008 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.919 10.006 -2.596 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.261 11.289 -1.554 1.00 0.00 H new ATOM 785 N SER A 48 -1.589 10.858 -3.642 1.00 0.00 N ATOM 786 CA SER A 48 -2.852 10.817 -4.426 1.00 0.00 C ATOM 787 C SER A 48 -3.239 9.369 -4.746 1.00 0.00 C ATOM 788 O SER A 48 -2.504 8.436 -4.481 1.00 0.00 O ATOM 789 CB SER A 48 -2.653 11.586 -5.735 1.00 0.00 C ATOM 790 OG SER A 48 -2.694 12.979 -5.471 1.00 0.00 O ATOM 0 H SER A 48 -0.768 11.163 -4.165 1.00 0.00 H new ATOM 0 HA SER A 48 -3.649 11.272 -3.838 1.00 0.00 H new ATOM 0 HB2 SER A 48 -1.698 11.318 -6.186 1.00 0.00 H new ATOM 0 HB3 SER A 48 -3.430 11.317 -6.450 1.00 0.00 H new ATOM 0 HG SER A 48 -2.565 13.474 -6.307 1.00 0.00 H new ATOM 796 N THR A 49 -4.392 9.187 -5.329 1.00 0.00 N ATOM 797 CA THR A 49 -4.852 7.820 -5.694 1.00 0.00 C ATOM 798 C THR A 49 -3.946 7.247 -6.786 1.00 0.00 C ATOM 799 O THR A 49 -3.696 6.060 -6.845 1.00 0.00 O ATOM 800 CB THR A 49 -6.283 7.903 -6.221 1.00 0.00 C ATOM 801 OG1 THR A 49 -6.366 8.942 -7.188 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.243 8.194 -5.065 1.00 0.00 C ATOM 0 H THR A 49 -5.041 9.936 -5.570 1.00 0.00 H new ATOM 0 HA THR A 49 -4.813 7.174 -4.817 1.00 0.00 H new ATOM 0 HB THR A 49 -6.558 6.954 -6.681 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.283 8.998 -7.530 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.263 8.253 -5.445 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.176 7.395 -4.327 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.975 9.142 -4.599 1.00 0.00 H new ATOM 810 N LEU A 50 -3.461 8.082 -7.664 1.00 0.00 N ATOM 811 CA LEU A 50 -2.582 7.583 -8.760 1.00 0.00 C ATOM 812 C LEU A 50 -1.316 6.956 -8.169 1.00 0.00 C ATOM 813 O LEU A 50 -0.898 5.884 -8.561 1.00 0.00 O ATOM 814 CB LEU A 50 -2.188 8.764 -9.654 1.00 0.00 C ATOM 815 CG LEU A 50 -1.234 8.303 -10.767 1.00 0.00 C ATOM 816 CD1 LEU A 50 -1.883 7.184 -11.595 1.00 0.00 C ATOM 817 CD2 LEU A 50 -0.905 9.497 -11.674 1.00 0.00 C ATOM 0 H LEU A 50 -3.635 9.087 -7.670 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.116 6.831 -9.341 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.081 9.208 -10.094 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -1.709 9.538 -9.054 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.318 7.917 -10.319 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.196 6.867 -12.380 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.110 6.337 -10.947 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.804 7.553 -12.046 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.228 9.177 -12.466 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -1.824 9.882 -12.116 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.429 10.281 -11.085 1.00 0.00 H new ATOM 829 N GLN A 51 -0.697 7.625 -7.238 1.00 0.00 N ATOM 830 CA GLN A 51 0.546 7.082 -6.626 1.00 0.00 C ATOM 831 C GLN A 51 0.202 5.879 -5.746 1.00 0.00 C ATOM 832 O GLN A 51 0.905 4.889 -5.716 1.00 0.00 O ATOM 833 CB GLN A 51 1.202 8.171 -5.781 1.00 0.00 C ATOM 834 CG GLN A 51 1.728 9.283 -6.696 1.00 0.00 C ATOM 835 CD GLN A 51 2.348 10.395 -5.846 1.00 0.00 C ATOM 836 OE1 GLN A 51 1.674 11.012 -5.045 1.00 0.00 O ATOM 837 NE2 GLN A 51 3.613 10.680 -5.990 1.00 0.00 N ATOM 0 H GLN A 51 -1.000 8.528 -6.873 1.00 0.00 H new ATOM 0 HA GLN A 51 1.234 6.763 -7.409 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.481 8.579 -5.072 1.00 0.00 H new ATOM 0 HB3 GLN A 51 2.020 7.749 -5.197 1.00 0.00 H new ATOM 0 HG2 GLN A 51 2.471 8.881 -7.385 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.916 9.684 -7.302 1.00 0.00 H new ATOM 0 HE21 GLN A 51 4.179 10.162 -6.662 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.036 11.420 -5.430 1.00 0.00 H new ATOM 846 N VAL A 52 -0.882 5.966 -5.028 1.00 0.00 N ATOM 847 CA VAL A 52 -1.293 4.841 -4.143 1.00 0.00 C ATOM 848 C VAL A 52 -1.649 3.622 -4.999 1.00 0.00 C ATOM 849 O VAL A 52 -1.306 2.505 -4.679 1.00 0.00 O ATOM 850 CB VAL A 52 -2.508 5.267 -3.317 1.00 0.00 C ATOM 851 CG1 VAL A 52 -3.069 4.062 -2.557 1.00 0.00 C ATOM 852 CG2 VAL A 52 -2.092 6.350 -2.317 1.00 0.00 C ATOM 0 H VAL A 52 -1.505 6.773 -5.016 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.473 4.581 -3.473 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.275 5.660 -3.985 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.934 4.372 -1.971 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.369 3.292 -3.267 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.304 3.663 -1.891 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.958 6.654 -1.728 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.322 5.956 -1.653 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.700 7.212 -2.857 1.00 0.00 H new ATOM 862 N CYS A 53 -2.356 3.828 -6.072 1.00 0.00 N ATOM 863 CA CYS A 53 -2.749 2.682 -6.943 1.00 0.00 C ATOM 864 C CYS A 53 -1.500 1.988 -7.500 1.00 0.00 C ATOM 865 O CYS A 53 -1.376 0.779 -7.457 1.00 0.00 O ATOM 866 CB CYS A 53 -3.593 3.212 -8.103 1.00 0.00 C ATOM 867 SG CYS A 53 -4.507 1.849 -8.866 1.00 0.00 S ATOM 0 H CYS A 53 -2.681 4.742 -6.387 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.321 1.962 -6.358 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -4.287 3.971 -7.743 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -2.952 3.691 -8.843 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.224 2.305 -9.850 1.00 0.00 H new ATOM 873 N ASN A 54 -0.584 2.744 -8.038 1.00 0.00 N ATOM 874 CA ASN A 54 0.648 2.131 -8.614 1.00 0.00 C ATOM 875 C ASN A 54 1.452 1.444 -7.504 1.00 0.00 C ATOM 876 O ASN A 54 1.942 0.342 -7.663 1.00 0.00 O ATOM 877 CB ASN A 54 1.497 3.235 -9.245 1.00 0.00 C ATOM 878 CG ASN A 54 0.889 3.660 -10.582 1.00 0.00 C ATOM 879 OD1 ASN A 54 -0.223 3.110 -10.987 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 1.423 4.517 -11.259 1.00 0.00 N flip ATOM 0 H ASN A 54 -0.634 3.761 -8.104 1.00 0.00 H new ATOM 0 HA ASN A 54 0.374 1.392 -9.367 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.553 4.091 -8.573 1.00 0.00 H new ATOM 0 HB3 ASN A 54 2.517 2.880 -9.396 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.292 4.948 -10.944 1.00 0.00 H new ATOM 0 HD22 ASN A 54 1.002 4.805 -12.142 1.00 0.00 H new ATOM 887 N TRP A 55 1.596 2.098 -6.386 1.00 0.00 N ATOM 888 CA TRP A 55 2.366 1.502 -5.258 1.00 0.00 C ATOM 889 C TRP A 55 1.582 0.334 -4.656 1.00 0.00 C ATOM 890 O TRP A 55 2.134 -0.690 -4.314 1.00 0.00 O ATOM 891 CB TRP A 55 2.596 2.572 -4.190 1.00 0.00 C ATOM 892 CG TRP A 55 3.394 2.001 -3.063 1.00 0.00 C ATOM 893 CD1 TRP A 55 4.742 2.064 -2.954 1.00 0.00 C ATOM 894 CD2 TRP A 55 2.922 1.282 -1.888 1.00 0.00 C ATOM 895 NE1 TRP A 55 5.126 1.433 -1.784 1.00 0.00 N ATOM 896 CE2 TRP A 55 4.040 0.933 -1.094 1.00 0.00 C ATOM 897 CE3 TRP A 55 1.645 0.904 -1.437 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.896 0.233 0.104 1.00 0.00 C ATOM 899 CZ3 TRP A 55 1.496 0.198 -0.232 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.620 -0.137 0.536 1.00 0.00 C ATOM 0 H TRP A 55 1.211 3.025 -6.204 1.00 0.00 H new ATOM 0 HA TRP A 55 3.325 1.135 -5.623 1.00 0.00 H new ATOM 0 HB2 TRP A 55 3.120 3.424 -4.623 1.00 0.00 H new ATOM 0 HB3 TRP A 55 1.639 2.941 -3.820 1.00 0.00 H new ATOM 0 HD1 TRP A 55 5.409 2.531 -3.664 1.00 0.00 H new ATOM 0 HE1 TRP A 55 6.093 1.348 -1.470 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.773 1.158 -2.021 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.765 -0.021 0.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.511 -0.088 0.105 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.500 -0.681 1.461 1.00 0.00 H new ATOM 911 N PHE A 56 0.298 0.491 -4.509 1.00 0.00 N ATOM 912 CA PHE A 56 -0.532 -0.599 -3.918 1.00 0.00 C ATOM 913 C PHE A 56 -0.480 -1.844 -4.806 1.00 0.00 C ATOM 914 O PHE A 56 -0.266 -2.945 -4.336 1.00 0.00 O ATOM 915 CB PHE A 56 -1.981 -0.121 -3.809 1.00 0.00 C ATOM 916 CG PHE A 56 -2.828 -1.221 -3.214 1.00 0.00 C ATOM 917 CD1 PHE A 56 -2.826 -1.434 -1.833 1.00 0.00 C ATOM 918 CD2 PHE A 56 -3.612 -2.031 -4.048 1.00 0.00 C ATOM 919 CE1 PHE A 56 -3.608 -2.456 -1.280 1.00 0.00 C ATOM 920 CE2 PHE A 56 -4.393 -3.054 -3.495 1.00 0.00 C ATOM 921 CZ PHE A 56 -4.391 -3.266 -2.111 1.00 0.00 C ATOM 0 H PHE A 56 -0.217 1.331 -4.773 1.00 0.00 H new ATOM 0 HA PHE A 56 -0.143 -0.849 -2.931 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.035 0.772 -3.186 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.360 0.153 -4.793 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -2.221 -0.810 -1.192 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.614 -1.866 -5.115 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.607 -2.619 -0.212 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -4.997 -3.679 -4.136 1.00 0.00 H new ATOM 0 HZ PHE A 56 -4.993 -4.054 -1.685 1.00 0.00 H new ATOM 931 N ILE A 57 -0.694 -1.685 -6.084 1.00 0.00 N ATOM 932 CA ILE A 57 -0.672 -2.864 -6.996 1.00 0.00 C ATOM 933 C ILE A 57 0.739 -3.459 -7.047 1.00 0.00 C ATOM 934 O ILE A 57 0.926 -4.657 -6.961 1.00 0.00 O ATOM 935 CB ILE A 57 -1.081 -2.412 -8.400 1.00 0.00 C ATOM 936 CG1 ILE A 57 -2.550 -1.979 -8.391 1.00 0.00 C ATOM 937 CG2 ILE A 57 -0.898 -3.565 -9.391 1.00 0.00 C ATOM 938 CD1 ILE A 57 -2.884 -1.274 -9.708 1.00 0.00 C ATOM 0 H ILE A 57 -0.883 -0.790 -6.536 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.365 -3.621 -6.629 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.454 -1.573 -8.702 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -3.195 -2.847 -8.258 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -2.738 -1.310 -7.551 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.191 -3.237 -10.389 1.00 0.00 H new ATOM 0 HG22 ILE A 57 0.148 -3.873 -9.402 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.521 -4.407 -9.088 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -3.930 -0.966 -9.701 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -2.248 -0.396 -9.822 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.713 -1.957 -10.540 1.00 0.00 H new ATOM 950 N ASN A 58 1.730 -2.627 -7.196 1.00 0.00 N ATOM 951 CA ASN A 58 3.131 -3.133 -7.263 1.00 0.00 C ATOM 952 C ASN A 58 3.541 -3.696 -5.901 1.00 0.00 C ATOM 953 O ASN A 58 4.182 -4.725 -5.805 1.00 0.00 O ATOM 954 CB ASN A 58 4.059 -1.982 -7.643 1.00 0.00 C ATOM 955 CG ASN A 58 5.503 -2.482 -7.691 1.00 0.00 C ATOM 956 OD1 ASN A 58 5.773 -3.633 -7.403 1.00 0.00 O ATOM 957 ND2 ASN A 58 6.453 -1.659 -8.044 1.00 0.00 N ATOM 0 H ASN A 58 1.631 -1.615 -7.275 1.00 0.00 H new ATOM 0 HA ASN A 58 3.200 -3.923 -8.011 1.00 0.00 H new ATOM 0 HB2 ASN A 58 3.772 -1.575 -8.613 1.00 0.00 H new ATOM 0 HB3 ASN A 58 3.967 -1.173 -6.918 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.420 -1.981 -8.078 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.228 -0.694 -8.286 1.00 0.00 H new ATOM 964 N ALA A 59 3.183 -3.017 -4.849 1.00 0.00 N ATOM 965 CA ALA A 59 3.551 -3.495 -3.488 1.00 0.00 C ATOM 966 C ALA A 59 2.773 -4.768 -3.163 1.00 0.00 C ATOM 967 O ALA A 59 3.329 -5.742 -2.708 1.00 0.00 O ATOM 968 CB ALA A 59 3.198 -2.416 -2.466 1.00 0.00 C ATOM 0 H ALA A 59 2.649 -2.148 -4.873 1.00 0.00 H new ATOM 0 HA ALA A 59 4.620 -3.705 -3.453 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.465 -2.760 -1.467 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.749 -1.504 -2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.128 -2.213 -2.506 1.00 0.00 H new ATOM 974 N ARG A 60 1.487 -4.765 -3.387 1.00 0.00 N ATOM 975 CA ARG A 60 0.675 -5.978 -3.084 1.00 0.00 C ATOM 976 C ARG A 60 1.079 -7.119 -4.020 1.00 0.00 C ATOM 977 O ARG A 60 1.259 -8.242 -3.600 1.00 0.00 O ATOM 978 CB ARG A 60 -0.808 -5.657 -3.292 1.00 0.00 C ATOM 979 CG ARG A 60 -1.666 -6.864 -2.904 1.00 0.00 C ATOM 980 CD ARG A 60 -3.148 -6.535 -3.099 1.00 0.00 C ATOM 981 NE ARG A 60 -3.430 -6.294 -4.545 1.00 0.00 N ATOM 982 CZ ARG A 60 -3.673 -7.296 -5.347 1.00 0.00 C ATOM 983 NH1 ARG A 60 -3.630 -8.522 -4.903 1.00 0.00 N ATOM 984 NH2 ARG A 60 -3.957 -7.068 -6.601 1.00 0.00 N ATOM 0 H ARG A 60 0.964 -3.976 -3.766 1.00 0.00 H new ATOM 0 HA ARG A 60 0.848 -6.280 -2.051 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -1.089 -4.793 -2.690 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.988 -5.392 -4.334 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -1.393 -7.726 -3.513 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -1.479 -7.135 -1.865 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.763 -7.357 -2.732 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.413 -5.653 -2.516 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.433 -5.341 -4.909 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.406 -8.702 -3.924 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.821 -9.300 -5.534 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.988 -6.110 -6.951 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.147 -7.848 -7.231 1.00 0.00 H new ATOM 998 N ARG A 61 1.211 -6.839 -5.286 1.00 0.00 N ATOM 999 CA ARG A 61 1.586 -7.909 -6.255 1.00 0.00 C ATOM 1000 C ARG A 61 3.003 -8.405 -5.967 1.00 0.00 C ATOM 1001 O ARG A 61 3.373 -9.505 -6.330 1.00 0.00 O ATOM 1002 CB ARG A 61 1.521 -7.339 -7.674 1.00 0.00 C ATOM 1003 CG ARG A 61 1.802 -8.446 -8.692 1.00 0.00 C ATOM 1004 CD ARG A 61 1.686 -7.880 -10.112 1.00 0.00 C ATOM 1005 NE ARG A 61 1.839 -8.986 -11.102 1.00 0.00 N ATOM 1006 CZ ARG A 61 0.802 -9.683 -11.490 1.00 0.00 C ATOM 1007 NH1 ARG A 61 -0.385 -9.419 -11.014 1.00 0.00 N ATOM 1008 NH2 ARG A 61 0.956 -10.649 -12.354 1.00 0.00 N ATOM 0 H ARG A 61 1.075 -5.914 -5.694 1.00 0.00 H new ATOM 0 HA ARG A 61 0.894 -8.746 -6.158 1.00 0.00 H new ATOM 0 HB2 ARG A 61 0.538 -6.906 -7.857 1.00 0.00 H new ATOM 0 HB3 ARG A 61 2.249 -6.536 -7.787 1.00 0.00 H new ATOM 0 HG2 ARG A 61 2.800 -8.855 -8.533 1.00 0.00 H new ATOM 0 HG3 ARG A 61 1.096 -9.266 -8.557 1.00 0.00 H new ATOM 0 HD2 ARG A 61 0.720 -7.392 -10.243 1.00 0.00 H new ATOM 0 HD3 ARG A 61 2.452 -7.122 -10.276 1.00 0.00 H new ATOM 0 HE ARG A 61 2.762 -9.201 -11.480 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -0.507 -8.666 -10.336 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -1.190 -9.965 -11.320 1.00 0.00 H new ATOM 0 HH21 ARG A 61 1.883 -10.859 -12.725 1.00 0.00 H new ATOM 0 HH22 ARG A 61 0.150 -11.194 -12.658 1.00 0.00 H new ATOM 1022 N ARG A 62 3.802 -7.600 -5.318 1.00 0.00 N ATOM 1023 CA ARG A 62 5.203 -8.016 -5.005 1.00 0.00 C ATOM 1024 C ARG A 62 5.283 -8.533 -3.566 1.00 0.00 C ATOM 1025 O ARG A 62 6.171 -9.284 -3.213 1.00 0.00 O ATOM 1026 CB ARG A 62 6.122 -6.803 -5.163 1.00 0.00 C ATOM 1027 CG ARG A 62 7.577 -7.224 -4.936 1.00 0.00 C ATOM 1028 CD ARG A 62 8.495 -6.013 -5.122 1.00 0.00 C ATOM 1029 NE ARG A 62 9.918 -6.459 -5.081 1.00 0.00 N ATOM 1030 CZ ARG A 62 10.540 -6.593 -3.941 1.00 0.00 C ATOM 1031 NH1 ARG A 62 9.921 -6.337 -2.819 1.00 0.00 N ATOM 1032 NH2 ARG A 62 11.782 -6.986 -3.922 1.00 0.00 N ATOM 0 H ARG A 62 3.545 -6.669 -4.990 1.00 0.00 H new ATOM 0 HA ARG A 62 5.511 -8.811 -5.684 1.00 0.00 H new ATOM 0 HB2 ARG A 62 6.008 -6.376 -6.159 1.00 0.00 H new ATOM 0 HB3 ARG A 62 5.842 -6.028 -4.450 1.00 0.00 H new ATOM 0 HG2 ARG A 62 7.696 -7.633 -3.933 1.00 0.00 H new ATOM 0 HG3 ARG A 62 7.852 -8.013 -5.636 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.283 -5.525 -6.073 1.00 0.00 H new ATOM 0 HD3 ARG A 62 8.310 -5.279 -4.338 1.00 0.00 H new ATOM 0 HE ARG A 62 10.409 -6.661 -5.952 1.00 0.00 H new ATOM 0 HH11 ARG A 62 8.948 -6.031 -2.832 1.00 0.00 H new ATOM 0 HH12 ARG A 62 10.411 -6.443 -1.931 1.00 0.00 H new ATOM 0 HH21 ARG A 62 12.266 -7.188 -4.797 1.00 0.00 H new ATOM 0 HH22 ARG A 62 12.270 -7.091 -3.033 1.00 0.00 H new ATOM 1046 N LEU A 63 4.375 -8.118 -2.724 1.00 0.00 N ATOM 1047 CA LEU A 63 4.409 -8.559 -1.296 1.00 0.00 C ATOM 1048 C LEU A 63 3.603 -9.838 -1.100 1.00 0.00 C ATOM 1049 O LEU A 63 4.154 -10.887 -0.870 1.00 0.00 O ATOM 1050 CB LEU A 63 3.806 -7.459 -0.419 1.00 0.00 C ATOM 1051 CG LEU A 63 4.786 -6.281 -0.296 1.00 0.00 C ATOM 1052 CD1 LEU A 63 4.030 -5.043 0.200 1.00 0.00 C ATOM 1053 CD2 LEU A 63 5.908 -6.615 0.708 1.00 0.00 C ATOM 0 H LEU A 63 3.608 -7.490 -2.963 1.00 0.00 H new ATOM 0 HA LEU A 63 5.445 -8.750 -1.018 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.865 -7.115 -0.849 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.578 -7.856 0.570 1.00 0.00 H new ATOM 0 HG LEU A 63 5.227 -6.089 -1.274 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.722 -4.205 0.288 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.242 -4.789 -0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.588 -5.253 1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.593 -5.770 0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.472 -6.817 1.687 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.453 -7.495 0.365 1.00 0.00 H new ATOM 1065 N LEU A 64 2.300 -9.741 -1.163 1.00 0.00 N ATOM 1066 CA LEU A 64 1.412 -10.935 -0.951 1.00 0.00 C ATOM 1067 C LEU A 64 2.097 -12.251 -1.366 1.00 0.00 C ATOM 1068 O LEU A 64 2.329 -13.112 -0.542 1.00 0.00 O ATOM 1069 CB LEU A 64 0.113 -10.728 -1.755 1.00 0.00 C ATOM 1070 CG LEU A 64 -0.996 -10.157 -0.857 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -1.433 -11.199 0.194 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -0.495 -8.875 -0.161 1.00 0.00 C ATOM 0 H LEU A 64 1.801 -8.872 -1.355 1.00 0.00 H new ATOM 0 HA LEU A 64 1.192 -11.020 0.113 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.299 -10.050 -2.588 1.00 0.00 H new ATOM 0 HB3 LEU A 64 -0.211 -11.677 -2.183 1.00 0.00 H new ATOM 0 HG LEU A 64 -1.859 -9.913 -1.477 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -2.219 -10.777 0.820 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -1.810 -12.089 -0.311 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -0.579 -11.469 0.816 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -1.284 -8.474 0.474 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.378 -9.109 0.449 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -0.224 -8.135 -0.914 1.00 0.00 H new ATOM 1084 N PRO A 65 2.408 -12.423 -2.620 1.00 0.00 N ATOM 1085 CA PRO A 65 3.058 -13.678 -3.101 1.00 0.00 C ATOM 1086 C PRO A 65 4.378 -13.968 -2.375 1.00 0.00 C ATOM 1087 O PRO A 65 4.580 -15.029 -1.818 1.00 0.00 O ATOM 1088 CB PRO A 65 3.304 -13.421 -4.606 1.00 0.00 C ATOM 1089 CG PRO A 65 3.155 -11.938 -4.795 1.00 0.00 C ATOM 1090 CD PRO A 65 2.190 -11.462 -3.710 1.00 0.00 C ATOM 0 HA PRO A 65 2.434 -14.551 -2.911 1.00 0.00 H new ATOM 0 HB2 PRO A 65 4.298 -13.756 -4.903 1.00 0.00 H new ATOM 0 HB3 PRO A 65 2.587 -13.968 -5.219 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.118 -11.436 -4.706 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.767 -11.710 -5.788 1.00 0.00 H new ATOM 0 HD2 PRO A 65 2.409 -10.441 -3.396 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.157 -11.474 -4.057 1.00 0.00 H new