USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=15 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 42 SER OG : rot 94:sc= 1.08 USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc=0.000525 USER MOD Set 2.1: A 38 LYS NZ :NH3+ 171:sc= 0.436 (180deg=0) USER MOD Set 2.2: A 53 CYS SG : rot 55:sc= -4.41! USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0131 (180deg=-0.348) USER MOD Single : A 16 SER OG : rot 170:sc= 0 USER MOD Single : A 18 GLN : amide:sc=-0.00244 K(o=-0.0024,f=-1.8!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HE2:sc= -5.64! C(o=-5.6!,f=-8.4!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc=-0.00876 K(o=-0.0088,f=-1.8!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -74:sc= -3.24! USER MOD Single : A 36 GLN : amide:sc= -0.133 K(o=-0.13,f=-0.83) USER MOD Single : A 43 GLN : amide:sc=-0.00294 K(o=-0.0029,f=-0.97) USER MOD Single : A 44 GLN : amide:sc= -0.249 K(o=-0.25,f=-1.1) USER MOD Single : A 45 THR OG1 : rot -73:sc= 0.989 USER MOD Single : A 46 HIS : no HD1:sc= -1.55! C(o=-1.5!,f=-1.2!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0.241 K(o=0.24,f=-2.8!) USER MOD Single : A 54 ASN :FLIP amide:sc=-0.00322 F(o=-1.6!,f=-0.0032) USER MOD Single : A 58 ASN :FLIP amide:sc= -10.5! C(o=-12!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 8.613 6.111 -2.214 1.00 0.00 N ATOM 175 CA LEU A 12 7.879 7.083 -1.359 1.00 0.00 C ATOM 176 C LEU A 12 8.500 7.129 0.048 1.00 0.00 C ATOM 177 O LEU A 12 9.171 6.201 0.458 1.00 0.00 O ATOM 178 CB LEU A 12 6.409 6.650 -1.264 1.00 0.00 C ATOM 179 CG LEU A 12 5.932 6.147 -2.626 1.00 0.00 C ATOM 180 CD1 LEU A 12 4.428 5.882 -2.561 1.00 0.00 C ATOM 181 CD2 LEU A 12 6.216 7.210 -3.694 1.00 0.00 C ATOM 0 HA LEU A 12 7.946 8.077 -1.800 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.299 5.865 -0.516 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.793 7.488 -0.939 1.00 0.00 H new ATOM 0 HG LEU A 12 6.459 5.228 -2.883 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.080 5.523 -3.529 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.224 5.129 -1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.907 6.805 -2.308 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.875 6.850 -4.665 1.00 0.00 H new ATOM 0 HD22 LEU A 12 5.688 8.129 -3.442 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.287 7.407 -3.735 1.00 0.00 H new ATOM 193 N PRO A 13 8.272 8.193 0.797 1.00 0.00 N ATOM 194 CA PRO A 13 8.821 8.336 2.186 1.00 0.00 C ATOM 195 C PRO A 13 8.496 7.140 3.094 1.00 0.00 C ATOM 196 O PRO A 13 7.495 6.472 2.937 1.00 0.00 O ATOM 197 CB PRO A 13 8.145 9.611 2.720 1.00 0.00 C ATOM 198 CG PRO A 13 7.798 10.405 1.506 1.00 0.00 C ATOM 199 CD PRO A 13 7.490 9.392 0.407 1.00 0.00 C ATOM 0 HA PRO A 13 9.910 8.384 2.173 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.255 9.371 3.302 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.815 10.167 3.376 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.938 11.048 1.694 1.00 0.00 H new ATOM 0 HG3 PRO A 13 8.624 11.054 1.216 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.424 9.173 0.353 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.789 9.763 -0.573 1.00 0.00 H new ATOM 207 N LYS A 14 9.350 6.887 4.052 1.00 0.00 N ATOM 208 CA LYS A 14 9.135 5.752 4.993 1.00 0.00 C ATOM 209 C LYS A 14 7.817 5.952 5.743 1.00 0.00 C ATOM 210 O LYS A 14 7.099 5.011 6.016 1.00 0.00 O ATOM 211 CB LYS A 14 10.291 5.718 5.998 1.00 0.00 C ATOM 212 CG LYS A 14 10.163 4.486 6.895 1.00 0.00 C ATOM 213 CD LYS A 14 11.371 4.411 7.834 1.00 0.00 C ATOM 214 CE LYS A 14 11.262 3.160 8.705 1.00 0.00 C ATOM 215 NZ LYS A 14 10.098 3.298 9.626 1.00 0.00 N ATOM 0 H LYS A 14 10.198 7.427 4.223 1.00 0.00 H new ATOM 0 HA LYS A 14 9.095 4.814 4.439 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.244 5.696 5.469 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.284 6.623 6.605 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.241 4.539 7.474 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.106 3.584 6.286 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.294 4.385 7.255 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.413 5.301 8.461 1.00 0.00 H new ATOM 0 HE2 LYS A 14 11.141 2.276 8.078 1.00 0.00 H new ATOM 0 HE3 LYS A 14 12.179 3.021 9.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.183 2.608 10.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.080 4.260 10.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 9.217 3.123 9.101 1.00 0.00 H new ATOM 229 N GLU A 15 7.497 7.170 6.084 1.00 0.00 N ATOM 230 CA GLU A 15 6.229 7.433 6.821 1.00 0.00 C ATOM 231 C GLU A 15 5.036 6.962 5.984 1.00 0.00 C ATOM 232 O GLU A 15 4.190 6.228 6.451 1.00 0.00 O ATOM 233 CB GLU A 15 6.106 8.936 7.077 1.00 0.00 C ATOM 234 CG GLU A 15 4.855 9.219 7.907 1.00 0.00 C ATOM 235 CD GLU A 15 4.769 10.718 8.204 1.00 0.00 C ATOM 236 OE1 GLU A 15 5.510 11.466 7.589 1.00 0.00 O ATOM 237 OE2 GLU A 15 3.964 11.092 9.042 1.00 0.00 O ATOM 0 H GLU A 15 8.060 7.996 5.883 1.00 0.00 H new ATOM 0 HA GLU A 15 6.238 6.893 7.768 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.991 9.299 7.601 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.054 9.473 6.130 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.966 8.893 7.367 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.888 8.654 8.839 1.00 0.00 H new ATOM 244 N SER A 16 4.967 7.377 4.747 1.00 0.00 N ATOM 245 CA SER A 16 3.834 6.954 3.873 1.00 0.00 C ATOM 246 C SER A 16 3.871 5.439 3.679 1.00 0.00 C ATOM 247 O SER A 16 2.858 4.769 3.728 1.00 0.00 O ATOM 248 CB SER A 16 3.963 7.643 2.515 1.00 0.00 C ATOM 249 OG SER A 16 3.892 9.052 2.698 1.00 0.00 O ATOM 0 H SER A 16 5.649 7.992 4.303 1.00 0.00 H new ATOM 0 HA SER A 16 2.890 7.234 4.341 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.908 7.372 2.045 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.168 7.310 1.848 1.00 0.00 H new ATOM 0 HG SER A 16 4.134 9.503 1.862 1.00 0.00 H new ATOM 255 N VAL A 17 5.037 4.900 3.458 1.00 0.00 N ATOM 256 CA VAL A 17 5.169 3.432 3.252 1.00 0.00 C ATOM 257 C VAL A 17 4.775 2.697 4.532 1.00 0.00 C ATOM 258 O VAL A 17 4.102 1.688 4.498 1.00 0.00 O ATOM 259 CB VAL A 17 6.621 3.104 2.897 1.00 0.00 C ATOM 260 CG1 VAL A 17 6.800 1.587 2.816 1.00 0.00 C ATOM 261 CG2 VAL A 17 6.968 3.732 1.544 1.00 0.00 C ATOM 0 H VAL A 17 5.913 5.420 3.411 1.00 0.00 H new ATOM 0 HA VAL A 17 4.513 3.115 2.441 1.00 0.00 H new ATOM 0 HB VAL A 17 7.282 3.505 3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.835 1.356 2.563 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.553 1.140 3.779 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.140 1.183 2.048 1.00 0.00 H new ATOM 0 HG21 VAL A 17 8.002 3.499 1.289 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.306 3.331 0.776 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.843 4.813 1.602 1.00 0.00 H new ATOM 271 N GLN A 18 5.200 3.189 5.666 1.00 0.00 N ATOM 272 CA GLN A 18 4.862 2.514 6.950 1.00 0.00 C ATOM 273 C GLN A 18 3.347 2.366 7.077 1.00 0.00 C ATOM 274 O GLN A 18 2.844 1.312 7.410 1.00 0.00 O ATOM 275 CB GLN A 18 5.384 3.365 8.111 1.00 0.00 C ATOM 276 CG GLN A 18 5.101 2.652 9.434 1.00 0.00 C ATOM 277 CD GLN A 18 5.762 3.417 10.582 1.00 0.00 C ATOM 278 OE1 GLN A 18 6.640 4.227 10.364 1.00 0.00 O ATOM 279 NE2 GLN A 18 5.372 3.191 11.807 1.00 0.00 N ATOM 0 H GLN A 18 5.768 4.031 5.757 1.00 0.00 H new ATOM 0 HA GLN A 18 5.321 1.526 6.972 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.455 3.534 7.999 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.904 4.344 8.103 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.026 2.585 9.600 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.482 1.631 9.397 1.00 0.00 H new ATOM 0 HE21 GLN A 18 4.634 2.511 11.990 1.00 0.00 H new ATOM 0 HE22 GLN A 18 5.805 3.695 12.581 1.00 0.00 H new ATOM 288 N ILE A 19 2.613 3.414 6.816 1.00 0.00 N ATOM 289 CA ILE A 19 1.130 3.336 6.922 1.00 0.00 C ATOM 290 C ILE A 19 0.584 2.366 5.872 1.00 0.00 C ATOM 291 O ILE A 19 -0.270 1.548 6.147 1.00 0.00 O ATOM 292 CB ILE A 19 0.543 4.731 6.682 1.00 0.00 C ATOM 293 CG1 ILE A 19 0.930 5.648 7.844 1.00 0.00 C ATOM 294 CG2 ILE A 19 -0.983 4.644 6.582 1.00 0.00 C ATOM 295 CD1 ILE A 19 0.601 7.098 7.484 1.00 0.00 C ATOM 0 H ILE A 19 2.979 4.323 6.533 1.00 0.00 H new ATOM 0 HA ILE A 19 0.852 2.979 7.914 1.00 0.00 H new ATOM 0 HB ILE A 19 0.938 5.134 5.749 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.392 5.356 8.746 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.994 5.549 8.060 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.394 5.639 6.411 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.257 3.991 5.753 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.386 4.239 7.510 1.00 0.00 H new ATOM 0 HD11 ILE A 19 0.877 7.750 8.313 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.159 7.387 6.593 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.467 7.191 7.289 1.00 0.00 H new ATOM 307 N LEU A 20 1.068 2.464 4.665 1.00 0.00 N ATOM 308 CA LEU A 20 0.585 1.566 3.581 1.00 0.00 C ATOM 309 C LEU A 20 0.956 0.117 3.900 1.00 0.00 C ATOM 310 O LEU A 20 0.170 -0.791 3.724 1.00 0.00 O ATOM 311 CB LEU A 20 1.244 1.993 2.267 1.00 0.00 C ATOM 312 CG LEU A 20 0.725 3.379 1.849 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.618 3.937 0.739 1.00 0.00 C ATOM 314 CD2 LEU A 20 -0.724 3.282 1.335 1.00 0.00 C ATOM 0 H LEU A 20 1.783 3.134 4.382 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.499 1.637 3.496 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.327 2.021 2.385 1.00 0.00 H new ATOM 0 HB3 LEU A 20 1.027 1.263 1.487 1.00 0.00 H new ATOM 0 HG LEU A 20 0.746 4.039 2.716 1.00 0.00 H new ATOM 0 HD11 LEU A 20 1.254 4.920 0.439 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.641 4.025 1.105 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.596 3.265 -0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.074 4.272 1.044 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.760 2.616 0.473 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.364 2.888 2.124 1.00 0.00 H new ATOM 326 N ARG A 21 2.151 -0.102 4.372 1.00 0.00 N ATOM 327 CA ARG A 21 2.591 -1.484 4.708 1.00 0.00 C ATOM 328 C ARG A 21 1.775 -2.004 5.891 1.00 0.00 C ATOM 329 O ARG A 21 1.363 -3.145 5.921 1.00 0.00 O ATOM 330 CB ARG A 21 4.076 -1.455 5.078 1.00 0.00 C ATOM 331 CG ARG A 21 4.573 -2.877 5.336 1.00 0.00 C ATOM 332 CD ARG A 21 6.056 -2.841 5.711 1.00 0.00 C ATOM 333 NE ARG A 21 6.584 -4.234 5.763 1.00 0.00 N ATOM 334 CZ ARG A 21 7.719 -4.487 6.354 1.00 0.00 C ATOM 335 NH1 ARG A 21 8.399 -3.521 6.913 1.00 0.00 N ATOM 336 NH2 ARG A 21 8.177 -5.709 6.386 1.00 0.00 N ATOM 0 H ARG A 21 2.848 0.624 4.541 1.00 0.00 H new ATOM 0 HA ARG A 21 2.439 -2.142 3.852 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.652 -0.999 4.273 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.227 -0.840 5.965 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.995 -3.335 6.139 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.427 -3.491 4.447 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.614 -2.255 4.980 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.187 -2.354 6.677 1.00 0.00 H new ATOM 0 HE ARG A 21 6.055 -4.993 5.334 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.043 -2.566 6.888 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.286 -3.722 7.374 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.648 -6.464 5.949 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.064 -5.909 6.848 1.00 0.00 H new ATOM 350 N ASP A 22 1.544 -1.172 6.871 1.00 0.00 N ATOM 351 CA ASP A 22 0.763 -1.609 8.062 1.00 0.00 C ATOM 352 C ASP A 22 -0.634 -2.048 7.630 1.00 0.00 C ATOM 353 O ASP A 22 -1.121 -3.089 8.025 1.00 0.00 O ATOM 354 CB ASP A 22 0.631 -0.429 9.026 1.00 0.00 C ATOM 355 CG ASP A 22 1.980 -0.152 9.695 1.00 0.00 C ATOM 356 OD1 ASP A 22 2.841 -1.013 9.629 1.00 0.00 O ATOM 357 OD2 ASP A 22 2.126 0.919 10.261 1.00 0.00 O ATOM 0 H ASP A 22 1.865 -0.204 6.897 1.00 0.00 H new ATOM 0 HA ASP A 22 1.274 -2.441 8.546 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.293 0.456 8.487 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.122 -0.648 9.783 1.00 0.00 H new ATOM 362 N TRP A 23 -1.284 -1.257 6.823 1.00 0.00 N ATOM 363 CA TRP A 23 -2.655 -1.610 6.362 1.00 0.00 C ATOM 364 C TRP A 23 -2.607 -2.887 5.524 1.00 0.00 C ATOM 365 O TRP A 23 -3.387 -3.796 5.714 1.00 0.00 O ATOM 366 CB TRP A 23 -3.197 -0.465 5.507 1.00 0.00 C ATOM 367 CG TRP A 23 -4.572 -0.799 5.034 1.00 0.00 C ATOM 368 CD1 TRP A 23 -4.871 -1.318 3.822 1.00 0.00 C ATOM 369 CD2 TRP A 23 -5.836 -0.639 5.737 1.00 0.00 C ATOM 370 NE1 TRP A 23 -6.241 -1.491 3.737 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.880 -1.086 4.892 1.00 0.00 C ATOM 372 CE3 TRP A 23 -6.176 -0.155 7.012 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -8.215 -1.054 5.300 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -7.519 -0.123 7.426 1.00 0.00 C ATOM 375 CH2 TRP A 23 -8.535 -0.569 6.572 1.00 0.00 C ATOM 0 H TRP A 23 -0.922 -0.375 6.461 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.301 -1.773 7.225 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.215 0.458 6.087 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.540 -0.292 4.654 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.158 -1.558 3.047 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.720 -1.871 2.921 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.401 0.194 7.678 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.995 -1.401 4.638 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.769 0.248 8.409 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.565 -0.538 6.895 1.00 0.00 H new ATOM 386 N LEU A 24 -1.697 -2.957 4.591 1.00 0.00 N ATOM 387 CA LEU A 24 -1.595 -4.167 3.731 1.00 0.00 C ATOM 388 C LEU A 24 -1.204 -5.375 4.584 1.00 0.00 C ATOM 389 O LEU A 24 -1.699 -6.468 4.398 1.00 0.00 O ATOM 390 CB LEU A 24 -0.536 -3.938 2.647 1.00 0.00 C ATOM 391 CG LEU A 24 -0.460 -5.158 1.715 1.00 0.00 C ATOM 392 CD1 LEU A 24 -1.814 -5.383 1.014 1.00 0.00 C ATOM 393 CD2 LEU A 24 0.633 -4.919 0.670 1.00 0.00 C ATOM 0 H LEU A 24 -1.017 -2.224 4.388 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.560 -4.357 3.260 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.781 -3.046 2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.436 -3.762 3.109 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.224 -6.046 2.302 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.744 -6.250 0.358 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.587 -5.556 1.763 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.070 -4.502 0.425 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.694 -5.780 0.004 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.393 -4.028 0.090 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.591 -4.779 1.171 1.00 0.00 H new ATOM 405 N TYR A 25 -0.308 -5.183 5.513 1.00 0.00 N ATOM 406 CA TYR A 25 0.138 -6.309 6.376 1.00 0.00 C ATOM 407 C TYR A 25 -1.060 -6.897 7.125 1.00 0.00 C ATOM 408 O TYR A 25 -1.216 -8.097 7.224 1.00 0.00 O ATOM 409 CB TYR A 25 1.162 -5.786 7.385 1.00 0.00 C ATOM 410 CG TYR A 25 1.557 -6.896 8.325 1.00 0.00 C ATOM 411 CD1 TYR A 25 2.537 -7.820 7.945 1.00 0.00 C ATOM 412 CD2 TYR A 25 0.945 -7.000 9.578 1.00 0.00 C ATOM 413 CE1 TYR A 25 2.903 -8.852 8.819 1.00 0.00 C ATOM 414 CE2 TYR A 25 1.309 -8.029 10.453 1.00 0.00 C ATOM 415 CZ TYR A 25 2.290 -8.955 10.074 1.00 0.00 C ATOM 416 OH TYR A 25 2.650 -9.968 10.937 1.00 0.00 O ATOM 0 H TYR A 25 0.137 -4.287 5.711 1.00 0.00 H new ATOM 0 HA TYR A 25 0.587 -7.086 5.758 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.041 -5.407 6.863 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.741 -4.952 7.947 1.00 0.00 H new ATOM 0 HD1 TYR A 25 3.011 -7.738 6.978 1.00 0.00 H new ATOM 0 HD2 TYR A 25 0.190 -6.285 9.871 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.657 -9.567 8.525 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.834 -8.110 11.420 1.00 0.00 H new ATOM 0 HH TYR A 25 2.130 -9.894 11.764 1.00 0.00 H new ATOM 426 N GLU A 26 -1.908 -6.060 7.654 1.00 0.00 N ATOM 427 CA GLU A 26 -3.096 -6.564 8.396 1.00 0.00 C ATOM 428 C GLU A 26 -4.053 -7.261 7.425 1.00 0.00 C ATOM 429 O GLU A 26 -4.677 -8.250 7.755 1.00 0.00 O ATOM 430 CB GLU A 26 -3.811 -5.383 9.057 1.00 0.00 C ATOM 431 CG GLU A 26 -2.917 -4.781 10.143 1.00 0.00 C ATOM 432 CD GLU A 26 -2.739 -5.788 11.281 1.00 0.00 C ATOM 433 OE1 GLU A 26 -3.571 -6.674 11.397 1.00 0.00 O ATOM 434 OE2 GLU A 26 -1.777 -5.656 12.019 1.00 0.00 O ATOM 0 H GLU A 26 -1.829 -5.044 7.604 1.00 0.00 H new ATOM 0 HA GLU A 26 -2.777 -7.276 9.157 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.051 -4.627 8.310 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -4.755 -5.714 9.491 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.946 -4.517 9.723 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -3.361 -3.861 10.524 1.00 0.00 H new ATOM 441 N HIS A 27 -4.180 -6.745 6.233 1.00 0.00 N ATOM 442 CA HIS A 27 -5.099 -7.365 5.239 1.00 0.00 C ATOM 443 C HIS A 27 -4.417 -8.561 4.571 1.00 0.00 C ATOM 444 O HIS A 27 -4.793 -9.695 4.788 1.00 0.00 O ATOM 445 CB HIS A 27 -5.463 -6.321 4.181 1.00 0.00 C ATOM 446 CG HIS A 27 -6.426 -5.326 4.772 1.00 0.00 C ATOM 447 ND1 HIS A 27 -6.050 -4.431 5.762 1.00 0.00 N ATOM 448 CD2 HIS A 27 -7.752 -5.075 4.522 1.00 0.00 C ATOM 449 CE1 HIS A 27 -7.132 -3.692 6.070 1.00 0.00 C ATOM 450 NE2 HIS A 27 -8.195 -4.042 5.344 1.00 0.00 N ATOM 0 H HIS A 27 -3.684 -5.917 5.904 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.001 -7.712 5.742 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.565 -5.812 3.833 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.911 -6.806 3.314 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -5.123 -4.348 6.180 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.359 -5.599 3.798 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -7.139 -2.910 6.815 1.00 0.00 H new ATOM 458 N ARG A 28 -3.418 -8.312 3.759 1.00 0.00 N ATOM 459 CA ARG A 28 -2.697 -9.422 3.060 1.00 0.00 C ATOM 460 C ARG A 28 -3.680 -10.292 2.273 1.00 0.00 C ATOM 461 O ARG A 28 -3.768 -10.210 1.064 1.00 0.00 O ATOM 462 CB ARG A 28 -1.952 -10.292 4.082 1.00 0.00 C ATOM 463 CG ARG A 28 -0.677 -9.576 4.535 1.00 0.00 C ATOM 464 CD ARG A 28 0.059 -10.431 5.572 1.00 0.00 C ATOM 465 NE ARG A 28 -0.735 -10.486 6.833 1.00 0.00 N ATOM 466 CZ ARG A 28 -0.281 -11.145 7.865 1.00 0.00 C ATOM 467 NH1 ARG A 28 0.872 -11.757 7.798 1.00 0.00 N ATOM 468 NH2 ARG A 28 -0.977 -11.190 8.968 1.00 0.00 N ATOM 0 H ARG A 28 -3.068 -7.377 3.549 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.981 -8.981 2.367 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.593 -10.492 4.940 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.702 -11.256 3.640 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.030 -9.390 3.678 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.927 -8.605 4.962 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.213 -11.438 5.184 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.045 -10.011 5.770 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.634 -10.008 6.890 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.420 -11.721 6.938 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.224 -12.271 8.606 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -1.876 -10.710 9.024 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.622 -11.705 9.774 1.00 0.00 H new ATOM 482 N TYR A 29 -4.408 -11.137 2.947 1.00 0.00 N ATOM 483 CA TYR A 29 -5.372 -12.029 2.249 1.00 0.00 C ATOM 484 C TYR A 29 -6.406 -11.195 1.493 1.00 0.00 C ATOM 485 O TYR A 29 -6.744 -11.486 0.364 1.00 0.00 O ATOM 486 CB TYR A 29 -6.086 -12.897 3.288 1.00 0.00 C ATOM 487 CG TYR A 29 -5.076 -13.773 3.994 1.00 0.00 C ATOM 488 CD1 TYR A 29 -4.621 -14.948 3.383 1.00 0.00 C ATOM 489 CD2 TYR A 29 -4.598 -13.413 5.261 1.00 0.00 C ATOM 490 CE1 TYR A 29 -3.690 -15.763 4.039 1.00 0.00 C ATOM 491 CE2 TYR A 29 -3.668 -14.228 5.916 1.00 0.00 C ATOM 492 CZ TYR A 29 -3.213 -15.402 5.304 1.00 0.00 C ATOM 493 OH TYR A 29 -2.295 -16.206 5.950 1.00 0.00 O ATOM 0 H TYR A 29 -4.375 -11.248 3.960 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.834 -12.657 1.539 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -6.604 -12.266 4.010 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.843 -13.514 2.804 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.988 -15.226 2.406 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -4.947 -12.506 5.732 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.340 -16.670 3.569 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.301 -13.951 6.893 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.067 -15.811 6.817 1.00 0.00 H new ATOM 503 N ASN A 30 -6.918 -10.164 2.110 1.00 0.00 N ATOM 504 CA ASN A 30 -7.939 -9.316 1.432 1.00 0.00 C ATOM 505 C ASN A 30 -7.254 -8.285 0.537 1.00 0.00 C ATOM 506 O ASN A 30 -6.749 -8.605 -0.520 1.00 0.00 O ATOM 507 CB ASN A 30 -8.769 -8.584 2.487 1.00 0.00 C ATOM 508 CG ASN A 30 -9.669 -9.574 3.221 1.00 0.00 C ATOM 509 OD1 ASN A 30 -9.917 -10.663 2.743 1.00 0.00 O ATOM 510 ND2 ASN A 30 -10.173 -9.237 4.376 1.00 0.00 N ATOM 0 H ASN A 30 -6.672 -9.872 3.056 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.582 -9.952 0.824 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.111 -8.083 3.197 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.374 -7.811 2.014 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -10.776 -9.888 4.879 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -9.964 -8.322 4.776 1.00 0.00 H new ATOM 517 N ALA A 31 -7.244 -7.040 0.958 1.00 0.00 N ATOM 518 CA ALA A 31 -6.610 -5.958 0.146 1.00 0.00 C ATOM 519 C ALA A 31 -6.958 -6.158 -1.328 1.00 0.00 C ATOM 520 O ALA A 31 -6.108 -6.085 -2.193 1.00 0.00 O ATOM 521 CB ALA A 31 -5.091 -5.988 0.336 1.00 0.00 C ATOM 0 H ALA A 31 -7.653 -6.728 1.839 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.986 -4.989 0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -4.634 -5.197 -0.259 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.853 -5.834 1.389 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.703 -6.954 0.013 1.00 0.00 H new ATOM 527 N TYR A 32 -8.208 -6.426 -1.618 1.00 0.00 N ATOM 528 CA TYR A 32 -8.615 -6.647 -3.035 1.00 0.00 C ATOM 529 C TYR A 32 -9.042 -5.308 -3.659 1.00 0.00 C ATOM 530 O TYR A 32 -9.590 -4.458 -2.986 1.00 0.00 O ATOM 531 CB TYR A 32 -9.787 -7.634 -3.082 1.00 0.00 C ATOM 532 CG TYR A 32 -10.983 -7.054 -2.361 1.00 0.00 C ATOM 533 CD1 TYR A 32 -11.091 -7.184 -0.971 1.00 0.00 C ATOM 534 CD2 TYR A 32 -11.986 -6.401 -3.084 1.00 0.00 C ATOM 535 CE1 TYR A 32 -12.202 -6.656 -0.304 1.00 0.00 C ATOM 536 CE2 TYR A 32 -13.100 -5.874 -2.418 1.00 0.00 C ATOM 537 CZ TYR A 32 -13.207 -6.002 -1.028 1.00 0.00 C ATOM 538 OH TYR A 32 -14.306 -5.485 -0.370 1.00 0.00 O ATOM 0 H TYR A 32 -8.961 -6.501 -0.934 1.00 0.00 H new ATOM 0 HA TYR A 32 -7.775 -7.057 -3.596 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -10.047 -7.852 -4.118 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.497 -8.578 -2.620 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -10.317 -7.691 -0.414 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -11.902 -6.303 -4.156 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -12.285 -6.753 0.768 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -13.875 -5.370 -2.976 1.00 0.00 H new ATOM 0 HH TYR A 32 -14.907 -5.063 -1.019 1.00 0.00 H new ATOM 548 N PRO A 33 -8.793 -5.114 -4.935 1.00 0.00 N ATOM 549 CA PRO A 33 -9.158 -3.855 -5.643 1.00 0.00 C ATOM 550 C PRO A 33 -10.495 -3.273 -5.170 1.00 0.00 C ATOM 551 O PRO A 33 -11.549 -3.797 -5.467 1.00 0.00 O ATOM 552 CB PRO A 33 -9.246 -4.293 -7.108 1.00 0.00 C ATOM 553 CG PRO A 33 -8.261 -5.418 -7.241 1.00 0.00 C ATOM 554 CD PRO A 33 -8.136 -6.068 -5.851 1.00 0.00 C ATOM 0 HA PRO A 33 -8.434 -3.061 -5.460 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -10.254 -4.620 -7.362 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -8.999 -3.471 -7.780 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.602 -6.145 -7.978 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -7.295 -5.047 -7.582 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -8.622 -7.043 -5.824 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -7.092 -6.225 -5.579 1.00 0.00 H new ATOM 562 N SER A 34 -10.459 -2.185 -4.444 1.00 0.00 N ATOM 563 CA SER A 34 -11.726 -1.561 -3.959 1.00 0.00 C ATOM 564 C SER A 34 -11.523 -0.054 -3.784 1.00 0.00 C ATOM 565 O SER A 34 -10.497 0.400 -3.319 1.00 0.00 O ATOM 566 CB SER A 34 -12.121 -2.179 -2.618 1.00 0.00 C ATOM 567 OG SER A 34 -10.978 -2.231 -1.773 1.00 0.00 O ATOM 0 H SER A 34 -9.605 -1.701 -4.166 1.00 0.00 H new ATOM 0 HA SER A 34 -12.516 -1.739 -4.688 1.00 0.00 H new ATOM 0 HB2 SER A 34 -12.908 -1.588 -2.149 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.522 -3.181 -2.770 1.00 0.00 H new ATOM 0 HG SER A 34 -10.382 -2.949 -2.072 1.00 0.00 H new ATOM 573 N GLU A 35 -12.507 0.722 -4.150 1.00 0.00 N ATOM 574 CA GLU A 35 -12.401 2.200 -4.009 1.00 0.00 C ATOM 575 C GLU A 35 -12.417 2.572 -2.527 1.00 0.00 C ATOM 576 O GLU A 35 -11.769 3.508 -2.101 1.00 0.00 O ATOM 577 CB GLU A 35 -13.596 2.856 -4.705 1.00 0.00 C ATOM 578 CG GLU A 35 -13.542 2.567 -6.207 1.00 0.00 C ATOM 579 CD GLU A 35 -12.316 3.242 -6.821 1.00 0.00 C ATOM 580 OE1 GLU A 35 -11.791 4.151 -6.197 1.00 0.00 O ATOM 581 OE2 GLU A 35 -11.920 2.841 -7.903 1.00 0.00 O ATOM 0 H GLU A 35 -13.387 0.391 -4.544 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.472 2.546 -4.462 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -14.527 2.476 -4.285 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.584 3.932 -4.531 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -13.500 1.491 -6.378 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -14.449 2.931 -6.689 1.00 0.00 H new ATOM 588 N GLN A 36 -13.163 1.845 -1.740 1.00 0.00 N ATOM 589 CA GLN A 36 -13.240 2.147 -0.286 1.00 0.00 C ATOM 590 C GLN A 36 -11.858 1.984 0.347 1.00 0.00 C ATOM 591 O GLN A 36 -11.435 2.786 1.155 1.00 0.00 O ATOM 592 CB GLN A 36 -14.220 1.169 0.371 1.00 0.00 C ATOM 593 CG GLN A 36 -14.453 1.564 1.830 1.00 0.00 C ATOM 594 CD GLN A 36 -15.204 2.896 1.885 1.00 0.00 C ATOM 595 OE1 GLN A 36 -16.116 3.124 1.116 1.00 0.00 O ATOM 596 NE2 GLN A 36 -14.854 3.792 2.766 1.00 0.00 N ATOM 0 H GLN A 36 -13.725 1.051 -2.046 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.582 3.172 -0.140 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -15.166 1.170 -0.170 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -13.824 0.155 0.319 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -15.026 0.790 2.340 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -13.500 1.650 2.351 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -14.088 3.600 3.412 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -15.346 4.684 2.809 1.00 0.00 H new ATOM 605 N GLU A 37 -11.149 0.951 -0.020 1.00 0.00 N ATOM 606 CA GLU A 37 -9.792 0.732 0.554 1.00 0.00 C ATOM 607 C GLU A 37 -8.845 1.833 0.075 1.00 0.00 C ATOM 608 O GLU A 37 -8.077 2.382 0.840 1.00 0.00 O ATOM 609 CB GLU A 37 -9.264 -0.628 0.092 1.00 0.00 C ATOM 610 CG GLU A 37 -10.071 -1.744 0.764 1.00 0.00 C ATOM 611 CD GLU A 37 -9.574 -3.102 0.263 1.00 0.00 C ATOM 612 OE1 GLU A 37 -8.664 -3.112 -0.549 1.00 0.00 O ATOM 613 OE2 GLU A 37 -10.112 -4.106 0.699 1.00 0.00 O ATOM 0 H GLU A 37 -11.452 0.248 -0.694 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.850 0.756 1.642 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.341 -0.711 -0.992 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.208 -0.725 0.345 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -9.966 -1.683 1.847 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -11.131 -1.627 0.540 1.00 0.00 H new ATOM 620 N LYS A 38 -8.896 2.156 -1.186 1.00 0.00 N ATOM 621 CA LYS A 38 -8.002 3.215 -1.731 1.00 0.00 C ATOM 622 C LYS A 38 -8.350 4.558 -1.090 1.00 0.00 C ATOM 623 O LYS A 38 -7.488 5.347 -0.763 1.00 0.00 O ATOM 624 CB LYS A 38 -8.204 3.311 -3.243 1.00 0.00 C ATOM 625 CG LYS A 38 -7.735 2.010 -3.904 1.00 0.00 C ATOM 626 CD LYS A 38 -8.052 2.043 -5.406 1.00 0.00 C ATOM 627 CE LYS A 38 -7.002 2.870 -6.152 1.00 0.00 C ATOM 628 NZ LYS A 38 -7.222 2.742 -7.619 1.00 0.00 N ATOM 0 H LYS A 38 -9.523 1.729 -1.868 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.964 2.966 -1.511 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.255 3.488 -3.470 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.645 4.157 -3.643 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.663 1.881 -3.752 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.228 1.157 -3.438 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -8.074 1.028 -5.802 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -9.042 2.470 -5.566 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.068 3.916 -5.853 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -6.001 2.527 -5.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.612 3.418 -8.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.990 1.774 -7.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -8.218 2.944 -7.840 1.00 0.00 H new ATOM 642 N ALA A 39 -9.617 4.824 -0.919 1.00 0.00 N ATOM 643 CA ALA A 39 -10.037 6.116 -0.313 1.00 0.00 C ATOM 644 C ALA A 39 -9.516 6.212 1.121 1.00 0.00 C ATOM 645 O ALA A 39 -9.097 7.262 1.567 1.00 0.00 O ATOM 646 CB ALA A 39 -11.566 6.187 -0.298 1.00 0.00 C ATOM 0 H ALA A 39 -10.381 4.198 -1.175 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.629 6.940 -0.899 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.882 7.131 0.145 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.943 6.120 -1.318 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.963 5.360 0.290 1.00 0.00 H new ATOM 652 N LEU A 40 -9.551 5.131 1.850 1.00 0.00 N ATOM 653 CA LEU A 40 -9.074 5.166 3.262 1.00 0.00 C ATOM 654 C LEU A 40 -7.578 5.500 3.291 1.00 0.00 C ATOM 655 O LEU A 40 -7.152 6.444 3.927 1.00 0.00 O ATOM 656 CB LEU A 40 -9.308 3.780 3.890 1.00 0.00 C ATOM 657 CG LEU A 40 -9.453 3.903 5.411 1.00 0.00 C ATOM 658 CD1 LEU A 40 -9.597 2.504 6.016 1.00 0.00 C ATOM 659 CD2 LEU A 40 -8.221 4.596 6.003 1.00 0.00 C ATOM 0 H LEU A 40 -9.890 4.224 1.529 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.617 5.927 3.823 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.206 3.329 3.468 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -8.475 3.119 3.649 1.00 0.00 H new ATOM 0 HG LEU A 40 -10.336 4.498 5.643 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -9.701 2.584 7.098 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -10.480 2.018 5.602 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -8.713 1.912 5.779 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.334 4.678 7.084 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -7.330 4.011 5.775 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -8.121 5.592 5.572 1.00 0.00 H new ATOM 671 N LEU A 41 -6.781 4.727 2.603 1.00 0.00 N ATOM 672 CA LEU A 41 -5.312 4.977 2.579 1.00 0.00 C ATOM 673 C LEU A 41 -5.018 6.325 1.919 1.00 0.00 C ATOM 674 O LEU A 41 -4.175 7.074 2.368 1.00 0.00 O ATOM 675 CB LEU A 41 -4.630 3.847 1.797 1.00 0.00 C ATOM 676 CG LEU A 41 -4.401 2.648 2.726 1.00 0.00 C ATOM 677 CD1 LEU A 41 -5.727 2.215 3.357 1.00 0.00 C ATOM 678 CD2 LEU A 41 -3.813 1.490 1.919 1.00 0.00 C ATOM 0 H LEU A 41 -7.089 3.926 2.052 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.927 5.002 3.599 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.249 3.551 0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.679 4.193 1.391 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.708 2.932 3.518 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.556 1.363 4.015 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -6.143 3.041 3.934 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -6.428 1.932 2.572 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.649 0.636 2.575 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.506 1.210 1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.864 1.798 1.479 1.00 0.00 H new ATOM 690 N SER A 42 -5.702 6.638 0.854 1.00 0.00 N ATOM 691 CA SER A 42 -5.453 7.934 0.166 1.00 0.00 C ATOM 692 C SER A 42 -5.734 9.084 1.131 1.00 0.00 C ATOM 693 O SER A 42 -4.982 10.036 1.216 1.00 0.00 O ATOM 694 CB SER A 42 -6.380 8.046 -1.045 1.00 0.00 C ATOM 695 OG SER A 42 -6.079 6.999 -1.958 1.00 0.00 O ATOM 0 H SER A 42 -6.422 6.052 0.431 1.00 0.00 H new ATOM 0 HA SER A 42 -4.415 7.982 -0.162 1.00 0.00 H new ATOM 0 HB2 SER A 42 -7.421 7.982 -0.729 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.253 9.015 -1.528 1.00 0.00 H new ATOM 0 HG SER A 42 -6.664 6.233 -1.782 1.00 0.00 H new ATOM 701 N GLN A 43 -6.809 9.002 1.866 1.00 0.00 N ATOM 702 CA GLN A 43 -7.142 10.083 2.833 1.00 0.00 C ATOM 703 C GLN A 43 -6.236 9.966 4.060 1.00 0.00 C ATOM 704 O GLN A 43 -5.856 10.952 4.660 1.00 0.00 O ATOM 705 CB GLN A 43 -8.606 9.948 3.258 1.00 0.00 C ATOM 706 CG GLN A 43 -9.508 10.296 2.073 1.00 0.00 C ATOM 707 CD GLN A 43 -10.972 10.088 2.466 1.00 0.00 C ATOM 708 OE1 GLN A 43 -11.289 9.182 3.210 1.00 0.00 O ATOM 709 NE2 GLN A 43 -11.882 10.897 1.997 1.00 0.00 N ATOM 0 H GLN A 43 -7.473 8.229 1.837 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.989 11.055 2.364 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.806 8.932 3.597 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.816 10.611 4.097 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -9.345 11.330 1.770 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -9.258 9.670 1.216 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -11.615 11.658 1.372 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -12.860 10.769 2.255 1.00 0.00 H new ATOM 718 N GLN A 44 -5.892 8.766 4.438 1.00 0.00 N ATOM 719 CA GLN A 44 -5.018 8.576 5.626 1.00 0.00 C ATOM 720 C GLN A 44 -3.639 9.175 5.346 1.00 0.00 C ATOM 721 O GLN A 44 -3.038 9.794 6.201 1.00 0.00 O ATOM 722 CB GLN A 44 -4.868 7.080 5.909 1.00 0.00 C ATOM 723 CG GLN A 44 -4.257 6.874 7.296 1.00 0.00 C ATOM 724 CD GLN A 44 -5.287 7.249 8.364 1.00 0.00 C ATOM 725 OE1 GLN A 44 -6.458 6.955 8.225 1.00 0.00 O ATOM 726 NE2 GLN A 44 -4.896 7.884 9.432 1.00 0.00 N ATOM 0 H GLN A 44 -6.181 7.906 3.972 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.464 9.072 6.488 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.840 6.591 5.854 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.235 6.619 5.151 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.950 5.836 7.420 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.362 7.487 7.406 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.913 8.130 9.548 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.573 8.135 10.153 1.00 0.00 H new ATOM 735 N THR A 45 -3.132 8.995 4.152 1.00 0.00 N ATOM 736 CA THR A 45 -1.793 9.543 3.802 1.00 0.00 C ATOM 737 C THR A 45 -1.965 10.851 3.036 1.00 0.00 C ATOM 738 O THR A 45 -3.034 11.179 2.567 1.00 0.00 O ATOM 739 CB THR A 45 -1.043 8.530 2.932 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.746 8.339 1.711 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.934 7.197 3.676 1.00 0.00 C ATOM 0 H THR A 45 -3.596 8.486 3.400 1.00 0.00 H new ATOM 0 HA THR A 45 -1.223 9.731 4.712 1.00 0.00 H new ATOM 0 HB THR A 45 -0.043 8.907 2.718 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.556 7.814 1.879 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.400 6.477 3.056 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.391 7.345 4.610 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.933 6.819 3.893 1.00 0.00 H new ATOM 749 N HIS A 46 -0.910 11.598 2.914 1.00 0.00 N ATOM 750 CA HIS A 46 -0.978 12.899 2.186 1.00 0.00 C ATOM 751 C HIS A 46 -0.669 12.670 0.707 1.00 0.00 C ATOM 752 O HIS A 46 -0.199 13.555 0.021 1.00 0.00 O ATOM 753 CB HIS A 46 0.059 13.859 2.779 1.00 0.00 C ATOM 754 CG HIS A 46 -0.015 15.184 2.071 1.00 0.00 C ATOM 755 ND1 HIS A 46 -1.101 16.035 2.209 1.00 0.00 N ATOM 756 CD2 HIS A 46 0.854 15.821 1.219 1.00 0.00 C ATOM 757 CE1 HIS A 46 -0.857 17.125 1.458 1.00 0.00 C ATOM 758 NE2 HIS A 46 0.320 17.047 0.834 1.00 0.00 N ATOM 0 H HIS A 46 0.009 11.364 3.290 1.00 0.00 H new ATOM 0 HA HIS A 46 -1.976 13.326 2.286 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -0.124 13.994 3.845 1.00 0.00 H new ATOM 0 HB3 HIS A 46 1.059 13.437 2.678 1.00 0.00 H new ATOM 0 HD2 HIS A 46 1.808 15.430 0.897 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.533 17.963 1.371 1.00 0.00 H new ATOM 0 HE2 HIS A 46 0.738 17.737 0.210 1.00 0.00 H new ATOM 766 N LEU A 47 -0.920 11.482 0.210 1.00 0.00 N ATOM 767 CA LEU A 47 -0.635 11.173 -1.228 1.00 0.00 C ATOM 768 C LEU A 47 -1.948 11.017 -1.994 1.00 0.00 C ATOM 769 O LEU A 47 -2.959 10.620 -1.452 1.00 0.00 O ATOM 770 CB LEU A 47 0.168 9.873 -1.314 1.00 0.00 C ATOM 771 CG LEU A 47 1.448 10.005 -0.479 1.00 0.00 C ATOM 772 CD1 LEU A 47 2.233 8.693 -0.548 1.00 0.00 C ATOM 773 CD2 LEU A 47 2.315 11.157 -1.019 1.00 0.00 C ATOM 0 H LEU A 47 -1.313 10.707 0.744 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.061 11.988 -1.668 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.431 9.038 -0.950 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.419 9.657 -2.352 1.00 0.00 H new ATOM 0 HG LEU A 47 1.182 10.220 0.556 1.00 0.00 H new ATOM 0 HD11 LEU A 47 3.144 8.782 0.044 1.00 0.00 H new ATOM 0 HD12 LEU A 47 1.621 7.882 -0.153 1.00 0.00 H new ATOM 0 HD13 LEU A 47 2.494 8.479 -1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 47 3.221 11.242 -0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.584 10.955 -2.056 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.755 12.090 -0.965 1.00 0.00 H new ATOM 785 N SER A 48 -1.936 11.348 -3.254 1.00 0.00 N ATOM 786 CA SER A 48 -3.174 11.250 -4.077 1.00 0.00 C ATOM 787 C SER A 48 -3.498 9.786 -4.380 1.00 0.00 C ATOM 788 O SER A 48 -2.658 8.914 -4.287 1.00 0.00 O ATOM 789 CB SER A 48 -2.962 12.009 -5.388 1.00 0.00 C ATOM 790 OG SER A 48 -3.054 13.405 -5.142 1.00 0.00 O ATOM 0 H SER A 48 -1.114 11.686 -3.754 1.00 0.00 H new ATOM 0 HA SER A 48 -4.007 11.684 -3.524 1.00 0.00 H new ATOM 0 HB2 SER A 48 -1.986 11.766 -5.809 1.00 0.00 H new ATOM 0 HB3 SER A 48 -3.710 11.707 -6.121 1.00 0.00 H new ATOM 0 HG SER A 48 -2.917 13.895 -5.980 1.00 0.00 H new ATOM 796 N THR A 49 -4.719 9.522 -4.751 1.00 0.00 N ATOM 797 CA THR A 49 -5.136 8.131 -5.076 1.00 0.00 C ATOM 798 C THR A 49 -4.321 7.613 -6.263 1.00 0.00 C ATOM 799 O THR A 49 -3.913 6.470 -6.296 1.00 0.00 O ATOM 800 CB THR A 49 -6.628 8.122 -5.435 1.00 0.00 C ATOM 801 OG1 THR A 49 -7.347 8.870 -4.466 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.143 6.685 -5.459 1.00 0.00 C ATOM 0 H THR A 49 -5.456 10.221 -4.844 1.00 0.00 H new ATOM 0 HA THR A 49 -4.962 7.487 -4.214 1.00 0.00 H new ATOM 0 HB THR A 49 -6.768 8.568 -6.419 1.00 0.00 H new ATOM 0 HG1 THR A 49 -8.300 8.868 -4.693 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.203 6.682 -5.714 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.589 6.112 -6.203 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.005 6.233 -4.477 1.00 0.00 H new ATOM 810 N LEU A 50 -4.094 8.442 -7.250 1.00 0.00 N ATOM 811 CA LEU A 50 -3.321 7.992 -8.444 1.00 0.00 C ATOM 812 C LEU A 50 -1.931 7.524 -8.006 1.00 0.00 C ATOM 813 O LEU A 50 -1.459 6.483 -8.415 1.00 0.00 O ATOM 814 CB LEU A 50 -3.184 9.177 -9.414 1.00 0.00 C ATOM 815 CG LEU A 50 -2.879 8.678 -10.836 1.00 0.00 C ATOM 816 CD1 LEU A 50 -2.963 9.860 -11.809 1.00 0.00 C ATOM 817 CD2 LEU A 50 -1.472 8.045 -10.898 1.00 0.00 C ATOM 0 H LEU A 50 -4.411 9.411 -7.279 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.837 7.167 -8.935 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.105 9.760 -9.417 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.388 9.840 -9.077 1.00 0.00 H new ATOM 0 HG LEU A 50 -3.609 7.918 -11.113 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.748 9.515 -12.820 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -3.965 10.287 -11.777 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.236 10.619 -11.523 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -1.274 7.698 -11.912 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.726 8.788 -10.617 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -1.422 7.202 -10.209 1.00 0.00 H new ATOM 829 N GLN A 51 -1.280 8.277 -7.162 1.00 0.00 N ATOM 830 CA GLN A 51 0.075 7.874 -6.692 1.00 0.00 C ATOM 831 C GLN A 51 -0.024 6.558 -5.916 1.00 0.00 C ATOM 832 O GLN A 51 0.791 5.672 -6.068 1.00 0.00 O ATOM 833 CB GLN A 51 0.631 8.969 -5.780 1.00 0.00 C ATOM 834 CG GLN A 51 0.965 10.206 -6.615 1.00 0.00 C ATOM 835 CD GLN A 51 1.441 11.331 -5.693 1.00 0.00 C ATOM 836 OE1 GLN A 51 0.690 11.817 -4.873 1.00 0.00 O ATOM 837 NE2 GLN A 51 2.668 11.762 -5.791 1.00 0.00 N ATOM 0 H GLN A 51 -1.629 9.155 -6.777 1.00 0.00 H new ATOM 0 HA GLN A 51 0.738 7.736 -7.546 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -0.099 9.222 -5.011 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.524 8.611 -5.267 1.00 0.00 H new ATOM 0 HG2 GLN A 51 1.739 9.967 -7.344 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.087 10.528 -7.175 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.299 11.353 -6.480 1.00 0.00 H new ATOM 0 HE22 GLN A 51 2.997 12.508 -5.178 1.00 0.00 H new ATOM 846 N VAL A 52 -1.024 6.425 -5.092 1.00 0.00 N ATOM 847 CA VAL A 52 -1.196 5.175 -4.305 1.00 0.00 C ATOM 848 C VAL A 52 -1.499 4.012 -5.252 1.00 0.00 C ATOM 849 O VAL A 52 -1.000 2.919 -5.089 1.00 0.00 O ATOM 850 CB VAL A 52 -2.350 5.349 -3.315 1.00 0.00 C ATOM 851 CG1 VAL A 52 -2.654 4.010 -2.638 1.00 0.00 C ATOM 852 CG2 VAL A 52 -1.954 6.378 -2.254 1.00 0.00 C ATOM 0 H VAL A 52 -1.736 7.137 -4.929 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.279 4.962 -3.755 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.237 5.693 -3.847 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -3.476 4.137 -1.934 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -2.933 3.276 -3.393 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -1.769 3.663 -2.104 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.773 6.505 -1.547 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.067 6.031 -1.724 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.739 7.332 -2.735 1.00 0.00 H new ATOM 862 N CYS A 53 -2.330 4.237 -6.234 1.00 0.00 N ATOM 863 CA CYS A 53 -2.686 3.144 -7.181 1.00 0.00 C ATOM 864 C CYS A 53 -1.417 2.523 -7.766 1.00 0.00 C ATOM 865 O CYS A 53 -1.247 1.319 -7.761 1.00 0.00 O ATOM 866 CB CYS A 53 -3.514 3.726 -8.327 1.00 0.00 C ATOM 867 SG CYS A 53 -5.043 4.440 -7.676 1.00 0.00 S ATOM 0 H CYS A 53 -2.778 5.134 -6.421 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.253 2.382 -6.647 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -2.940 4.490 -8.852 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.746 2.947 -9.053 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.757 5.307 -6.751 1.00 0.00 H new ATOM 873 N ASN A 54 -0.528 3.330 -8.273 1.00 0.00 N ATOM 874 CA ASN A 54 0.723 2.780 -8.864 1.00 0.00 C ATOM 875 C ASN A 54 1.538 2.081 -7.774 1.00 0.00 C ATOM 876 O ASN A 54 2.076 1.008 -7.975 1.00 0.00 O ATOM 877 CB ASN A 54 1.545 3.931 -9.448 1.00 0.00 C ATOM 878 CG ASN A 54 0.819 4.518 -10.664 1.00 0.00 C ATOM 879 OD1 ASN A 54 -0.229 3.907 -11.148 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 1.208 5.548 -11.176 1.00 0.00 N flip ATOM 0 H ASN A 54 -0.613 4.346 -8.304 1.00 0.00 H new ATOM 0 HA ASN A 54 0.476 2.064 -9.648 1.00 0.00 H new ATOM 0 HB2 ASN A 54 1.695 4.703 -8.694 1.00 0.00 H new ATOM 0 HB3 ASN A 54 2.533 3.574 -9.739 1.00 0.00 H new ATOM 0 HD21 ASN A 54 2.026 6.027 -10.800 1.00 0.00 H new ATOM 0 HD22 ASN A 54 0.717 5.934 -11.982 1.00 0.00 H new ATOM 887 N TRP A 55 1.627 2.684 -6.620 1.00 0.00 N ATOM 888 CA TRP A 55 2.401 2.074 -5.502 1.00 0.00 C ATOM 889 C TRP A 55 1.749 0.754 -5.082 1.00 0.00 C ATOM 890 O TRP A 55 2.415 -0.215 -4.792 1.00 0.00 O ATOM 891 CB TRP A 55 2.408 3.039 -4.318 1.00 0.00 C ATOM 892 CG TRP A 55 3.237 2.471 -3.213 1.00 0.00 C ATOM 893 CD1 TRP A 55 4.550 2.727 -3.013 1.00 0.00 C ATOM 894 CD2 TRP A 55 2.835 1.550 -2.160 1.00 0.00 C ATOM 895 NE1 TRP A 55 4.978 2.030 -1.897 1.00 0.00 N ATOM 896 CE2 TRP A 55 3.955 1.288 -1.336 1.00 0.00 C ATOM 897 CE3 TRP A 55 1.616 0.925 -1.840 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.871 0.436 -0.235 1.00 0.00 C ATOM 899 CZ3 TRP A 55 1.527 0.066 -0.734 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.651 -0.178 0.067 1.00 0.00 C ATOM 0 H TRP A 55 1.193 3.581 -6.402 1.00 0.00 H new ATOM 0 HA TRP A 55 3.423 1.880 -5.827 1.00 0.00 H new ATOM 0 HB2 TRP A 55 2.807 4.005 -4.626 1.00 0.00 H new ATOM 0 HB3 TRP A 55 1.389 3.211 -3.970 1.00 0.00 H new ATOM 0 HD1 TRP A 55 5.164 3.371 -3.625 1.00 0.00 H new ATOM 0 HE1 TRP A 55 5.930 2.060 -1.533 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.743 1.107 -2.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.740 0.252 0.379 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.587 -0.410 -0.499 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.575 -0.840 0.917 1.00 0.00 H new ATOM 911 N PHE A 56 0.447 0.723 -5.037 1.00 0.00 N ATOM 912 CA PHE A 56 -0.274 -0.514 -4.627 1.00 0.00 C ATOM 913 C PHE A 56 0.025 -1.650 -5.609 1.00 0.00 C ATOM 914 O PHE A 56 0.234 -2.781 -5.217 1.00 0.00 O ATOM 915 CB PHE A 56 -1.779 -0.237 -4.618 1.00 0.00 C ATOM 916 CG PHE A 56 -2.507 -1.415 -4.016 1.00 0.00 C ATOM 917 CD1 PHE A 56 -2.441 -1.643 -2.636 1.00 0.00 C ATOM 918 CD2 PHE A 56 -3.248 -2.278 -4.832 1.00 0.00 C ATOM 919 CE1 PHE A 56 -3.118 -2.730 -2.072 1.00 0.00 C ATOM 920 CE2 PHE A 56 -3.925 -3.367 -4.269 1.00 0.00 C ATOM 921 CZ PHE A 56 -3.859 -3.592 -2.888 1.00 0.00 C ATOM 0 H PHE A 56 -0.156 1.512 -5.270 1.00 0.00 H new ATOM 0 HA PHE A 56 0.058 -0.809 -3.632 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -1.990 0.665 -4.044 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.132 -0.059 -5.634 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -1.867 -0.979 -2.006 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.298 -2.104 -5.897 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.069 -2.904 -1.007 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -4.497 -4.032 -4.899 1.00 0.00 H new ATOM 0 HZ PHE A 56 -4.381 -4.432 -2.453 1.00 0.00 H new ATOM 931 N ILE A 57 0.024 -1.362 -6.883 1.00 0.00 N ATOM 932 CA ILE A 57 0.281 -2.429 -7.892 1.00 0.00 C ATOM 933 C ILE A 57 1.667 -3.039 -7.677 1.00 0.00 C ATOM 934 O ILE A 57 1.823 -4.244 -7.652 1.00 0.00 O ATOM 935 CB ILE A 57 0.225 -1.805 -9.293 1.00 0.00 C ATOM 936 CG1 ILE A 57 -1.211 -1.368 -9.602 1.00 0.00 C ATOM 937 CG2 ILE A 57 0.693 -2.823 -10.338 1.00 0.00 C ATOM 938 CD1 ILE A 57 -1.230 -0.513 -10.874 1.00 0.00 C ATOM 0 H ILE A 57 -0.144 -0.433 -7.269 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.472 -3.210 -7.789 1.00 0.00 H new ATOM 0 HB ILE A 57 0.883 -0.936 -9.325 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -1.848 -2.243 -9.731 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.616 -0.800 -8.765 1.00 0.00 H new ATOM 0 HG21 ILE A 57 0.650 -2.372 -11.330 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.718 -3.123 -10.120 1.00 0.00 H new ATOM 0 HG23 ILE A 57 0.044 -3.698 -10.309 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -2.253 -0.205 -11.090 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -0.608 0.370 -10.728 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -0.843 -1.096 -11.710 1.00 0.00 H new ATOM 950 N ASN A 58 2.672 -2.226 -7.525 1.00 0.00 N ATOM 951 CA ASN A 58 4.042 -2.776 -7.322 1.00 0.00 C ATOM 952 C ASN A 58 4.203 -3.244 -5.876 1.00 0.00 C ATOM 953 O ASN A 58 4.786 -4.276 -5.603 1.00 0.00 O ATOM 954 CB ASN A 58 5.072 -1.690 -7.630 1.00 0.00 C ATOM 955 CG ASN A 58 4.695 -0.398 -6.900 1.00 0.00 C ATOM 956 OD1 ASN A 58 4.745 -0.361 -5.596 1.00 0.00 O flip ATOM 957 ND2 ASN A 58 4.355 0.587 -7.524 1.00 0.00 N flip ATOM 0 H ASN A 58 2.607 -1.208 -7.532 1.00 0.00 H new ATOM 0 HA ASN A 58 4.196 -3.624 -7.989 1.00 0.00 H new ATOM 0 HB2 ASN A 58 6.064 -2.018 -7.320 1.00 0.00 H new ATOM 0 HB3 ASN A 58 5.117 -1.512 -8.704 1.00 0.00 H new ATOM 0 HD21 ASN A 58 4.316 0.557 -8.543 1.00 0.00 H new ATOM 0 HD22 ASN A 58 4.108 1.444 -7.029 1.00 0.00 H new ATOM 964 N ALA A 59 3.695 -2.485 -4.948 1.00 0.00 N ATOM 965 CA ALA A 59 3.816 -2.862 -3.514 1.00 0.00 C ATOM 966 C ALA A 59 3.136 -4.207 -3.265 1.00 0.00 C ATOM 967 O ALA A 59 3.693 -5.084 -2.644 1.00 0.00 O ATOM 968 CB ALA A 59 3.135 -1.791 -2.663 1.00 0.00 C ATOM 0 H ALA A 59 3.197 -1.612 -5.123 1.00 0.00 H new ATOM 0 HA ALA A 59 4.870 -2.942 -3.249 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.217 -2.057 -1.609 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.618 -0.829 -2.833 1.00 0.00 H new ATOM 0 HB3 ALA A 59 2.083 -1.722 -2.939 1.00 0.00 H new ATOM 974 N ARG A 60 1.935 -4.372 -3.742 1.00 0.00 N ATOM 975 CA ARG A 60 1.213 -5.656 -3.530 1.00 0.00 C ATOM 976 C ARG A 60 1.941 -6.780 -4.270 1.00 0.00 C ATOM 977 O ARG A 60 2.102 -7.872 -3.760 1.00 0.00 O ATOM 978 CB ARG A 60 -0.214 -5.526 -4.073 1.00 0.00 C ATOM 979 CG ARG A 60 -0.999 -6.805 -3.777 1.00 0.00 C ATOM 980 CD ARG A 60 -2.426 -6.671 -4.319 1.00 0.00 C ATOM 981 NE ARG A 60 -2.382 -6.580 -5.805 1.00 0.00 N ATOM 982 CZ ARG A 60 -3.488 -6.436 -6.489 1.00 0.00 C ATOM 983 NH1 ARG A 60 -4.640 -6.382 -5.875 1.00 0.00 N ATOM 984 NH2 ARG A 60 -3.439 -6.351 -7.789 1.00 0.00 N ATOM 0 H ARG A 60 1.420 -3.669 -4.272 1.00 0.00 H new ATOM 0 HA ARG A 60 1.181 -5.887 -2.465 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -0.710 -4.670 -3.616 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.189 -5.344 -5.147 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.504 -7.661 -4.235 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -1.023 -6.988 -2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.025 -7.529 -4.013 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.903 -5.784 -3.903 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.487 -6.630 -6.291 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -4.680 -6.452 -4.858 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -5.500 -6.270 -6.412 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.540 -6.397 -8.270 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.299 -6.239 -8.326 1.00 0.00 H new ATOM 998 N ARG A 61 2.375 -6.517 -5.474 1.00 0.00 N ATOM 999 CA ARG A 61 3.084 -7.557 -6.272 1.00 0.00 C ATOM 1000 C ARG A 61 4.497 -7.762 -5.724 1.00 0.00 C ATOM 1001 O ARG A 61 5.225 -8.619 -6.181 1.00 0.00 O ATOM 1002 CB ARG A 61 3.151 -7.106 -7.735 1.00 0.00 C ATOM 1003 CG ARG A 61 1.739 -7.109 -8.329 1.00 0.00 C ATOM 1004 CD ARG A 61 1.768 -6.509 -9.737 1.00 0.00 C ATOM 1005 NE ARG A 61 2.573 -7.380 -10.639 1.00 0.00 N ATOM 1006 CZ ARG A 61 2.864 -6.983 -11.851 1.00 0.00 C ATOM 1007 NH1 ARG A 61 2.462 -5.813 -12.274 1.00 0.00 N ATOM 1008 NH2 ARG A 61 3.557 -7.757 -12.640 1.00 0.00 N ATOM 0 H ARG A 61 2.267 -5.617 -5.942 1.00 0.00 H new ATOM 0 HA ARG A 61 2.543 -8.501 -6.205 1.00 0.00 H new ATOM 0 HB2 ARG A 61 3.584 -6.108 -7.801 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.799 -7.773 -8.304 1.00 0.00 H new ATOM 0 HG2 ARG A 61 1.352 -8.127 -8.366 1.00 0.00 H new ATOM 0 HG3 ARG A 61 1.066 -6.535 -7.693 1.00 0.00 H new ATOM 0 HD2 ARG A 61 0.753 -6.411 -10.122 1.00 0.00 H new ATOM 0 HD3 ARG A 61 2.196 -5.507 -9.707 1.00 0.00 H new ATOM 0 HE ARG A 61 2.898 -8.289 -10.310 1.00 0.00 H new ATOM 0 HH11 ARG A 61 1.920 -5.207 -11.658 1.00 0.00 H new ATOM 0 HH12 ARG A 61 2.691 -5.506 -13.220 1.00 0.00 H new ATOM 0 HH21 ARG A 61 3.871 -8.670 -12.312 1.00 0.00 H new ATOM 0 HH22 ARG A 61 3.785 -7.449 -13.585 1.00 0.00 H new ATOM 1022 N ARG A 62 4.893 -6.974 -4.753 1.00 0.00 N ATOM 1023 CA ARG A 62 6.264 -7.110 -4.159 1.00 0.00 C ATOM 1024 C ARG A 62 6.152 -7.472 -2.672 1.00 0.00 C ATOM 1025 O ARG A 62 7.097 -7.936 -2.065 1.00 0.00 O ATOM 1026 CB ARG A 62 7.006 -5.778 -4.301 1.00 0.00 C ATOM 1027 CG ARG A 62 8.494 -5.987 -4.016 1.00 0.00 C ATOM 1028 CD ARG A 62 9.243 -4.669 -4.214 1.00 0.00 C ATOM 1029 NE ARG A 62 8.785 -3.685 -3.192 1.00 0.00 N ATOM 1030 CZ ARG A 62 9.217 -2.454 -3.226 1.00 0.00 C ATOM 1031 NH1 ARG A 62 10.060 -2.077 -4.151 1.00 0.00 N ATOM 1032 NH2 ARG A 62 8.805 -1.597 -2.333 1.00 0.00 N ATOM 0 H ARG A 62 4.321 -6.236 -4.342 1.00 0.00 H new ATOM 0 HA ARG A 62 6.809 -7.897 -4.681 1.00 0.00 H new ATOM 0 HB2 ARG A 62 6.870 -5.380 -5.307 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.592 -5.044 -3.609 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.633 -6.346 -2.996 1.00 0.00 H new ATOM 0 HG3 ARG A 62 8.898 -6.750 -4.681 1.00 0.00 H new ATOM 0 HD2 ARG A 62 10.317 -4.831 -4.124 1.00 0.00 H new ATOM 0 HD3 ARG A 62 9.062 -4.281 -5.216 1.00 0.00 H new ATOM 0 HE ARG A 62 8.132 -3.975 -2.464 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.383 -2.746 -4.850 1.00 0.00 H new ATOM 0 HH12 ARG A 62 10.395 -1.114 -4.174 1.00 0.00 H new ATOM 0 HH21 ARG A 62 8.147 -1.890 -1.611 1.00 0.00 H new ATOM 0 HH22 ARG A 62 9.141 -0.634 -2.357 1.00 0.00 H new ATOM 1046 N LEU A 63 5.008 -7.244 -2.073 1.00 0.00 N ATOM 1047 CA LEU A 63 4.829 -7.550 -0.616 1.00 0.00 C ATOM 1048 C LEU A 63 4.050 -8.852 -0.412 1.00 0.00 C ATOM 1049 O LEU A 63 4.517 -9.773 0.227 1.00 0.00 O ATOM 1050 CB LEU A 63 4.042 -6.405 0.031 1.00 0.00 C ATOM 1051 CG LEU A 63 4.910 -5.139 0.097 1.00 0.00 C ATOM 1052 CD1 LEU A 63 4.029 -3.941 0.471 1.00 0.00 C ATOM 1053 CD2 LEU A 63 6.027 -5.307 1.151 1.00 0.00 C ATOM 0 H LEU A 63 4.184 -6.856 -2.533 1.00 0.00 H new ATOM 0 HA LEU A 63 5.814 -7.660 -0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.137 -6.205 -0.543 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.726 -6.692 1.034 1.00 0.00 H new ATOM 0 HG LEU A 63 5.369 -4.972 -0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.641 -3.040 0.519 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.252 -3.812 -0.282 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.567 -4.118 1.442 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.633 -4.402 1.186 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.580 -5.483 2.130 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.656 -6.155 0.882 1.00 0.00 H new ATOM 1065 N LEU A 64 2.849 -8.919 -0.919 1.00 0.00 N ATOM 1066 CA LEU A 64 2.012 -10.139 -0.722 1.00 0.00 C ATOM 1067 C LEU A 64 2.811 -11.416 -1.029 1.00 0.00 C ATOM 1068 O LEU A 64 2.823 -12.332 -0.234 1.00 0.00 O ATOM 1069 CB LEU A 64 0.758 -10.050 -1.630 1.00 0.00 C ATOM 1070 CG LEU A 64 -0.522 -9.929 -0.786 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -0.558 -8.568 -0.068 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -1.742 -10.063 -1.703 1.00 0.00 C ATOM 0 H LEU A 64 2.409 -8.178 -1.464 1.00 0.00 H new ATOM 0 HA LEU A 64 1.703 -10.189 0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.844 -9.189 -2.293 1.00 0.00 H new ATOM 0 HB3 LEU A 64 0.699 -10.935 -2.263 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.536 -10.720 -0.036 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.469 -8.494 0.526 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.310 -8.478 0.585 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -0.541 -7.766 -0.806 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.653 -9.978 -1.111 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.722 -9.273 -2.453 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -1.720 -11.034 -2.198 1.00 0.00 H new ATOM 1084 N PRO A 65 3.447 -11.505 -2.171 1.00 0.00 N ATOM 1085 CA PRO A 65 4.211 -12.729 -2.541 1.00 0.00 C ATOM 1086 C PRO A 65 5.192 -13.157 -1.444 1.00 0.00 C ATOM 1087 O PRO A 65 5.292 -14.316 -1.104 1.00 0.00 O ATOM 1088 CB PRO A 65 4.976 -12.327 -3.816 1.00 0.00 C ATOM 1089 CG PRO A 65 4.232 -11.157 -4.385 1.00 0.00 C ATOM 1090 CD PRO A 65 3.509 -10.470 -3.219 1.00 0.00 C ATOM 0 HA PRO A 65 3.548 -13.582 -2.686 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.007 -12.060 -3.586 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.011 -13.152 -4.528 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.918 -10.465 -4.874 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.518 -11.485 -5.141 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.052 -9.589 -2.877 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.513 -10.137 -3.509 1.00 0.00 H new