USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=14 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+ -178:sc= 0.476 (180deg=-0.0178) USER MOD Set 1.2: A 53 CYS SG : rot 180:sc= -0.17! USER MOD Single : A 14 LYS NZ :NH3+ 165:sc= -2.06! (180deg=-2.35!) USER MOD Single : A 16 SER OG : rot 180:sc= -0.486 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.29 X(o=-2.3,f=-2.6!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.533 K(o=-0.53,f=-1.2) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.888 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot -27:sc= 0.214 USER MOD Single : A 43 GLN : amide:sc= -0.243 X(o=-0.24,f=-0.43) USER MOD Single : A 44 GLN : amide:sc= -0.539 K(o=-0.54,f=-1.6) USER MOD Single : A 45 THR OG1 : rot -71:sc= 0.474 USER MOD Single : A 46 HIS : no HE2:sc= -1.59! C(o=-1.6!,f=-4!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.0148 K(o=-0.015,f=-1.5!) USER MOD Single : A 54 ASN :FLIP amide:sc= -0.794 F(o=-1.5!,f=-0.79) USER MOD Single : A 58 ASN : amide:sc= -0.0888 K(o=-0.089,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 8.370 7.980 -1.965 1.00 0.00 N ATOM 175 CA LEU A 12 7.457 8.256 -0.823 1.00 0.00 C ATOM 176 C LEU A 12 8.213 8.068 0.504 1.00 0.00 C ATOM 177 O LEU A 12 9.098 7.241 0.602 1.00 0.00 O ATOM 178 CB LEU A 12 6.272 7.280 -0.874 1.00 0.00 C ATOM 179 CG LEU A 12 5.772 7.136 -2.314 1.00 0.00 C ATOM 180 CD1 LEU A 12 4.457 6.357 -2.312 1.00 0.00 C ATOM 181 CD2 LEU A 12 5.540 8.522 -2.922 1.00 0.00 C ATOM 0 HA LEU A 12 7.094 9.282 -0.890 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.575 6.307 -0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.466 7.640 -0.235 1.00 0.00 H new ATOM 0 HG LEU A 12 6.517 6.604 -2.906 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.095 6.251 -3.335 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.620 5.369 -1.880 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.717 6.894 -1.719 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.184 8.415 -3.947 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.795 9.057 -2.333 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.475 9.082 -2.919 1.00 0.00 H new ATOM 193 N PRO A 13 7.870 8.828 1.519 1.00 0.00 N ATOM 194 CA PRO A 13 8.534 8.726 2.855 1.00 0.00 C ATOM 195 C PRO A 13 8.278 7.370 3.534 1.00 0.00 C ATOM 196 O PRO A 13 7.277 6.723 3.305 1.00 0.00 O ATOM 197 CB PRO A 13 7.928 9.888 3.667 1.00 0.00 C ATOM 198 CG PRO A 13 6.633 10.216 2.989 1.00 0.00 C ATOM 199 CD PRO A 13 6.821 9.865 1.512 1.00 0.00 C ATOM 0 HA PRO A 13 9.619 8.791 2.774 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.765 9.599 4.705 1.00 0.00 H new ATOM 0 HB3 PRO A 13 8.595 10.750 3.677 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.812 9.646 3.423 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.387 11.271 3.110 1.00 0.00 H new ATOM 0 HD2 PRO A 13 5.897 9.494 1.070 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.125 10.736 0.931 1.00 0.00 H new ATOM 207 N LYS A 14 9.190 6.941 4.366 1.00 0.00 N ATOM 208 CA LYS A 14 9.027 5.635 5.063 1.00 0.00 C ATOM 209 C LYS A 14 7.786 5.683 5.958 1.00 0.00 C ATOM 210 O LYS A 14 7.080 4.707 6.104 1.00 0.00 O ATOM 211 CB LYS A 14 10.264 5.374 5.924 1.00 0.00 C ATOM 212 CG LYS A 14 10.177 3.977 6.539 1.00 0.00 C ATOM 213 CD LYS A 14 11.439 3.701 7.358 1.00 0.00 C ATOM 214 CE LYS A 14 11.359 2.298 7.962 1.00 0.00 C ATOM 215 NZ LYS A 14 10.987 1.322 6.899 1.00 0.00 N ATOM 0 H LYS A 14 10.047 7.445 4.593 1.00 0.00 H new ATOM 0 HA LYS A 14 8.911 4.838 4.329 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.166 5.460 5.318 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.336 6.125 6.711 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.295 3.902 7.174 1.00 0.00 H new ATOM 0 HG3 LYS A 14 10.069 3.228 5.754 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.322 3.786 6.725 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.542 4.444 8.149 1.00 0.00 H new ATOM 0 HE2 LYS A 14 12.318 2.025 8.403 1.00 0.00 H new ATOM 0 HE3 LYS A 14 10.622 2.277 8.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 11.177 0.356 7.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.976 1.419 6.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.549 1.509 6.044 1.00 0.00 H new ATOM 229 N GLU A 15 7.520 6.806 6.564 1.00 0.00 N ATOM 230 CA GLU A 15 6.330 6.913 7.456 1.00 0.00 C ATOM 231 C GLU A 15 5.059 6.580 6.665 1.00 0.00 C ATOM 232 O GLU A 15 4.279 5.735 7.053 1.00 0.00 O ATOM 233 CB GLU A 15 6.232 8.346 7.979 1.00 0.00 C ATOM 234 CG GLU A 15 7.453 8.672 8.842 1.00 0.00 C ATOM 235 CD GLU A 15 7.443 7.800 10.098 1.00 0.00 C ATOM 236 OE1 GLU A 15 6.390 7.285 10.429 1.00 0.00 O ATOM 237 OE2 GLU A 15 8.492 7.667 10.708 1.00 0.00 O ATOM 0 H GLU A 15 8.076 7.657 6.480 1.00 0.00 H new ATOM 0 HA GLU A 15 6.432 6.215 8.287 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.170 9.043 7.144 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.320 8.467 8.564 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.368 8.500 8.275 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.444 9.726 9.119 1.00 0.00 H new ATOM 244 N SER A 16 4.849 7.240 5.558 1.00 0.00 N ATOM 245 CA SER A 16 3.633 6.967 4.739 1.00 0.00 C ATOM 246 C SER A 16 3.668 5.529 4.219 1.00 0.00 C ATOM 247 O SER A 16 2.671 4.836 4.207 1.00 0.00 O ATOM 248 CB SER A 16 3.595 7.936 3.561 1.00 0.00 C ATOM 249 OG SER A 16 3.597 9.270 4.054 1.00 0.00 O ATOM 0 H SER A 16 5.469 7.959 5.185 1.00 0.00 H new ATOM 0 HA SER A 16 2.743 7.100 5.355 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.456 7.774 2.913 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.704 7.760 2.958 1.00 0.00 H new ATOM 0 HG SER A 16 3.574 9.897 3.301 1.00 0.00 H new ATOM 255 N VAL A 17 4.812 5.079 3.782 1.00 0.00 N ATOM 256 CA VAL A 17 4.925 3.690 3.253 1.00 0.00 C ATOM 257 C VAL A 17 4.635 2.690 4.377 1.00 0.00 C ATOM 258 O VAL A 17 3.941 1.712 4.187 1.00 0.00 O ATOM 259 CB VAL A 17 6.343 3.470 2.721 1.00 0.00 C ATOM 260 CG1 VAL A 17 6.527 2.004 2.327 1.00 0.00 C ATOM 261 CG2 VAL A 17 6.578 4.364 1.498 1.00 0.00 C ATOM 0 H VAL A 17 5.679 5.617 3.769 1.00 0.00 H new ATOM 0 HA VAL A 17 4.206 3.543 2.447 1.00 0.00 H new ATOM 0 HB VAL A 17 7.062 3.725 3.500 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.538 1.853 1.949 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.367 1.370 3.199 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.807 1.743 1.552 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.588 4.206 1.121 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.857 4.113 0.720 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.456 5.409 1.783 1.00 0.00 H new ATOM 271 N GLN A 18 5.171 2.925 5.543 1.00 0.00 N ATOM 272 CA GLN A 18 4.938 1.990 6.680 1.00 0.00 C ATOM 273 C GLN A 18 3.441 1.898 6.975 1.00 0.00 C ATOM 274 O GLN A 18 2.918 0.838 7.255 1.00 0.00 O ATOM 275 CB GLN A 18 5.670 2.511 7.917 1.00 0.00 C ATOM 276 CG GLN A 18 5.525 1.504 9.060 1.00 0.00 C ATOM 277 CD GLN A 18 6.301 1.997 10.281 1.00 0.00 C ATOM 278 OE1 GLN A 18 6.367 3.181 10.535 1.00 0.00 O ATOM 279 NE2 GLN A 18 6.894 1.127 11.052 1.00 0.00 N ATOM 0 H GLN A 18 5.763 3.728 5.758 1.00 0.00 H new ATOM 0 HA GLN A 18 5.313 1.000 6.419 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.724 2.669 7.689 1.00 0.00 H new ATOM 0 HB3 GLN A 18 5.261 3.476 8.215 1.00 0.00 H new ATOM 0 HG2 GLN A 18 4.473 1.375 9.313 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.899 0.529 8.748 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.837 0.132 10.836 1.00 0.00 H new ATOM 0 HE22 GLN A 18 7.415 1.442 11.871 1.00 0.00 H new ATOM 288 N ILE A 19 2.749 3.000 6.923 1.00 0.00 N ATOM 289 CA ILE A 19 1.287 2.977 7.204 1.00 0.00 C ATOM 290 C ILE A 19 0.577 2.126 6.145 1.00 0.00 C ATOM 291 O ILE A 19 -0.289 1.333 6.452 1.00 0.00 O ATOM 292 CB ILE A 19 0.750 4.411 7.166 1.00 0.00 C ATOM 293 CG1 ILE A 19 1.331 5.195 8.349 1.00 0.00 C ATOM 294 CG2 ILE A 19 -0.777 4.395 7.262 1.00 0.00 C ATOM 295 CD1 ILE A 19 1.025 6.685 8.177 1.00 0.00 C ATOM 0 H ILE A 19 3.133 3.918 6.698 1.00 0.00 H new ATOM 0 HA ILE A 19 1.104 2.546 8.188 1.00 0.00 H new ATOM 0 HB ILE A 19 1.043 4.886 6.229 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.905 4.831 9.284 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.408 5.039 8.408 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.154 5.417 7.235 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.188 3.834 6.423 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.078 3.922 8.197 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.439 7.241 9.019 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.473 7.044 7.250 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.054 6.833 8.140 1.00 0.00 H new ATOM 307 N LEU A 20 0.931 2.294 4.900 1.00 0.00 N ATOM 308 CA LEU A 20 0.273 1.504 3.823 1.00 0.00 C ATOM 309 C LEU A 20 0.568 0.015 4.026 1.00 0.00 C ATOM 310 O LEU A 20 -0.300 -0.824 3.894 1.00 0.00 O ATOM 311 CB LEU A 20 0.833 1.950 2.471 1.00 0.00 C ATOM 312 CG LEU A 20 0.427 3.405 2.189 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.145 3.892 0.925 1.00 0.00 C ATOM 314 CD2 LEU A 20 -1.098 3.518 2.002 1.00 0.00 C ATOM 0 H LEU A 20 1.649 2.946 4.583 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.805 1.666 3.853 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.919 1.860 2.470 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.459 1.299 1.680 1.00 0.00 H new ATOM 0 HG LEU A 20 0.714 4.025 3.039 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.861 4.924 0.720 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.223 3.835 1.074 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.862 3.263 0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.364 4.556 1.803 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.409 2.897 1.162 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.602 3.181 2.908 1.00 0.00 H new ATOM 326 N ARG A 21 1.788 -0.315 4.348 1.00 0.00 N ATOM 327 CA ARG A 21 2.148 -1.743 4.564 1.00 0.00 C ATOM 328 C ARG A 21 1.435 -2.263 5.815 1.00 0.00 C ATOM 329 O ARG A 21 0.994 -3.392 5.868 1.00 0.00 O ATOM 330 CB ARG A 21 3.660 -1.859 4.757 1.00 0.00 C ATOM 331 CG ARG A 21 4.378 -1.517 3.447 1.00 0.00 C ATOM 332 CD ARG A 21 5.892 -1.605 3.658 1.00 0.00 C ATOM 333 NE ARG A 21 6.324 -0.530 4.597 1.00 0.00 N ATOM 334 CZ ARG A 21 7.577 -0.432 4.959 1.00 0.00 C ATOM 335 NH1 ARG A 21 8.459 -1.275 4.502 1.00 0.00 N ATOM 336 NH2 ARG A 21 7.946 0.514 5.783 1.00 0.00 N ATOM 0 H ARG A 21 2.554 0.347 4.471 1.00 0.00 H new ATOM 0 HA ARG A 21 1.843 -2.332 3.699 1.00 0.00 H new ATOM 0 HB2 ARG A 21 3.988 -1.185 5.549 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.919 -2.870 5.071 1.00 0.00 H new ATOM 0 HG2 ARG A 21 4.069 -2.205 2.660 1.00 0.00 H new ATOM 0 HG3 ARG A 21 4.103 -0.514 3.120 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.158 -2.583 4.060 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.410 -1.500 2.705 1.00 0.00 H new ATOM 0 HE ARG A 21 5.638 0.133 4.959 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.173 -2.014 3.860 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.435 -1.196 4.786 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.257 1.174 6.143 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.923 0.591 6.066 1.00 0.00 H new ATOM 350 N ASP A 22 1.335 -1.447 6.829 1.00 0.00 N ATOM 351 CA ASP A 22 0.669 -1.889 8.085 1.00 0.00 C ATOM 352 C ASP A 22 -0.783 -2.261 7.798 1.00 0.00 C ATOM 353 O ASP A 22 -1.260 -3.285 8.230 1.00 0.00 O ATOM 354 CB ASP A 22 0.693 -0.742 9.094 1.00 0.00 C ATOM 355 CG ASP A 22 2.117 -0.544 9.615 1.00 0.00 C ATOM 356 OD1 ASP A 22 2.932 -1.430 9.412 1.00 0.00 O ATOM 357 OD2 ASP A 22 2.368 0.493 10.206 1.00 0.00 O ATOM 0 H ASP A 22 1.688 -0.490 6.840 1.00 0.00 H new ATOM 0 HA ASP A 22 1.195 -2.755 8.485 1.00 0.00 H new ATOM 0 HB2 ASP A 22 0.336 0.175 8.625 1.00 0.00 H new ATOM 0 HB3 ASP A 22 0.019 -0.960 9.923 1.00 0.00 H new ATOM 362 N TRP A 23 -1.488 -1.432 7.073 1.00 0.00 N ATOM 363 CA TRP A 23 -2.912 -1.730 6.755 1.00 0.00 C ATOM 364 C TRP A 23 -2.986 -2.954 5.837 1.00 0.00 C ATOM 365 O TRP A 23 -3.825 -3.815 5.995 1.00 0.00 O ATOM 366 CB TRP A 23 -3.531 -0.518 6.052 1.00 0.00 C ATOM 367 CG TRP A 23 -4.900 -0.861 5.560 1.00 0.00 C ATOM 368 CD1 TRP A 23 -5.209 -1.165 4.278 1.00 0.00 C ATOM 369 CD2 TRP A 23 -6.144 -0.936 6.310 1.00 0.00 C ATOM 370 NE1 TRP A 23 -6.565 -1.427 4.197 1.00 0.00 N ATOM 371 CE2 TRP A 23 -7.185 -1.301 5.424 1.00 0.00 C ATOM 372 CE3 TRP A 23 -6.468 -0.734 7.665 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -8.501 -1.449 5.863 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -7.790 -0.882 8.109 1.00 0.00 C ATOM 375 CH2 TRP A 23 -8.804 -1.244 7.212 1.00 0.00 C ATOM 0 H TRP A 23 -1.134 -0.557 6.686 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.460 -1.939 7.674 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.583 0.326 6.740 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.901 -0.210 5.217 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.512 -1.198 3.454 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.048 -1.682 3.336 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.693 -0.463 8.367 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -9.280 -1.720 5.166 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.028 -0.716 9.149 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.818 -1.364 7.563 1.00 0.00 H new ATOM 386 N LEU A 24 -2.120 -3.028 4.868 1.00 0.00 N ATOM 387 CA LEU A 24 -2.142 -4.191 3.941 1.00 0.00 C ATOM 388 C LEU A 24 -1.771 -5.465 4.701 1.00 0.00 C ATOM 389 O LEU A 24 -2.338 -6.513 4.485 1.00 0.00 O ATOM 390 CB LEU A 24 -1.139 -3.960 2.806 1.00 0.00 C ATOM 391 CG LEU A 24 -1.184 -5.131 1.808 1.00 0.00 C ATOM 392 CD1 LEU A 24 -2.565 -5.210 1.136 1.00 0.00 C ATOM 393 CD2 LEU A 24 -0.096 -4.922 0.747 1.00 0.00 C ATOM 0 H LEU A 24 -1.398 -2.333 4.678 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.143 -4.300 3.524 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.369 -3.026 2.293 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.133 -3.860 3.215 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.008 -6.066 2.339 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.581 -6.043 0.433 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.331 -5.362 1.896 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.763 -4.281 0.602 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.119 -5.747 0.035 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.275 -3.984 0.222 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.881 -4.887 1.229 1.00 0.00 H new ATOM 405 N TYR A 25 -0.803 -5.385 5.573 1.00 0.00 N ATOM 406 CA TYR A 25 -0.369 -6.595 6.326 1.00 0.00 C ATOM 407 C TYR A 25 -1.561 -7.182 7.084 1.00 0.00 C ATOM 408 O TYR A 25 -1.826 -8.365 7.018 1.00 0.00 O ATOM 409 CB TYR A 25 0.738 -6.193 7.320 1.00 0.00 C ATOM 410 CG TYR A 25 2.094 -6.256 6.649 1.00 0.00 C ATOM 411 CD1 TYR A 25 2.246 -5.846 5.317 1.00 0.00 C ATOM 412 CD2 TYR A 25 3.198 -6.736 7.360 1.00 0.00 C ATOM 413 CE1 TYR A 25 3.499 -5.921 4.701 1.00 0.00 C ATOM 414 CE2 TYR A 25 4.452 -6.807 6.745 1.00 0.00 C ATOM 415 CZ TYR A 25 4.603 -6.401 5.415 1.00 0.00 C ATOM 416 OH TYR A 25 5.839 -6.480 4.806 1.00 0.00 O ATOM 0 H TYR A 25 -0.293 -4.531 5.797 1.00 0.00 H new ATOM 0 HA TYR A 25 0.014 -7.345 5.635 1.00 0.00 H new ATOM 0 HB2 TYR A 25 0.555 -5.185 7.691 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.720 -6.858 8.183 1.00 0.00 H new ATOM 0 HD1 TYR A 25 1.395 -5.472 4.767 1.00 0.00 H new ATOM 0 HD2 TYR A 25 3.082 -7.053 8.386 1.00 0.00 H new ATOM 0 HE1 TYR A 25 3.615 -5.608 3.674 1.00 0.00 H new ATOM 0 HE2 TYR A 25 5.304 -7.175 7.297 1.00 0.00 H new ATOM 0 HH TYR A 25 6.495 -6.833 5.442 1.00 0.00 H new ATOM 426 N GLU A 26 -2.284 -6.369 7.791 1.00 0.00 N ATOM 427 CA GLU A 26 -3.459 -6.890 8.533 1.00 0.00 C ATOM 428 C GLU A 26 -4.555 -7.260 7.534 1.00 0.00 C ATOM 429 O GLU A 26 -5.286 -8.211 7.721 1.00 0.00 O ATOM 430 CB GLU A 26 -3.970 -5.817 9.491 1.00 0.00 C ATOM 431 CG GLU A 26 -4.252 -4.536 8.708 1.00 0.00 C ATOM 432 CD GLU A 26 -4.728 -3.445 9.662 1.00 0.00 C ATOM 433 OE1 GLU A 26 -4.196 -3.368 10.756 1.00 0.00 O ATOM 434 OE2 GLU A 26 -5.620 -2.704 9.282 1.00 0.00 O ATOM 0 H GLU A 26 -2.114 -5.368 7.888 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.176 -7.773 9.105 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.877 -6.160 9.989 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -3.231 -5.626 10.269 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.351 -4.210 8.188 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.009 -4.723 7.947 1.00 0.00 H new ATOM 441 N HIS A 27 -4.681 -6.505 6.475 1.00 0.00 N ATOM 442 CA HIS A 27 -5.734 -6.796 5.466 1.00 0.00 C ATOM 443 C HIS A 27 -5.265 -7.925 4.540 1.00 0.00 C ATOM 444 O HIS A 27 -5.621 -9.069 4.734 1.00 0.00 O ATOM 445 CB HIS A 27 -6.009 -5.524 4.654 1.00 0.00 C ATOM 446 CG HIS A 27 -7.310 -5.667 3.914 1.00 0.00 C ATOM 447 ND1 HIS A 27 -7.897 -4.604 3.250 1.00 0.00 N ATOM 448 CD2 HIS A 27 -8.156 -6.735 3.739 1.00 0.00 C ATOM 449 CE1 HIS A 27 -9.046 -5.047 2.711 1.00 0.00 C ATOM 450 NE2 HIS A 27 -9.253 -6.338 2.978 1.00 0.00 N ATOM 0 H HIS A 27 -4.096 -5.696 6.267 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.650 -7.113 5.965 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.050 -4.660 5.317 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.196 -5.348 3.949 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.995 -7.729 4.131 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.720 -4.433 2.132 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.045 -6.911 2.687 1.00 0.00 H new ATOM 458 N ARG A 28 -4.463 -7.603 3.546 1.00 0.00 N ATOM 459 CA ARG A 28 -3.944 -8.633 2.587 1.00 0.00 C ATOM 460 C ARG A 28 -4.973 -9.752 2.375 1.00 0.00 C ATOM 461 O ARG A 28 -6.165 -9.523 2.408 1.00 0.00 O ATOM 462 CB ARG A 28 -2.629 -9.225 3.116 1.00 0.00 C ATOM 463 CG ARG A 28 -2.853 -9.903 4.477 1.00 0.00 C ATOM 464 CD ARG A 28 -1.577 -10.635 4.894 1.00 0.00 C ATOM 465 NE ARG A 28 -1.353 -11.783 3.973 1.00 0.00 N ATOM 466 CZ ARG A 28 -0.190 -12.367 3.926 1.00 0.00 C ATOM 467 NH1 ARG A 28 0.781 -11.948 4.687 1.00 0.00 N ATOM 468 NH2 ARG A 28 0.002 -13.369 3.117 1.00 0.00 N ATOM 0 H ARG A 28 -4.142 -6.653 3.358 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.762 -8.148 1.628 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.236 -9.949 2.402 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.882 -8.437 3.214 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.120 -9.159 5.227 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.684 -10.605 4.414 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.726 -9.955 4.862 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.664 -10.988 5.921 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.112 -12.113 3.377 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.630 -11.162 5.320 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.692 -12.406 4.650 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.758 -13.696 2.521 1.00 0.00 H new ATOM 0 HH22 ARG A 28 0.913 -13.827 3.080 1.00 0.00 H new ATOM 482 N TYR A 29 -4.512 -10.958 2.177 1.00 0.00 N ATOM 483 CA TYR A 29 -5.433 -12.107 1.979 1.00 0.00 C ATOM 484 C TYR A 29 -6.417 -11.793 0.855 1.00 0.00 C ATOM 485 O TYR A 29 -6.221 -12.175 -0.283 1.00 0.00 O ATOM 486 CB TYR A 29 -6.201 -12.377 3.286 1.00 0.00 C ATOM 487 CG TYR A 29 -5.339 -13.184 4.233 1.00 0.00 C ATOM 488 CD1 TYR A 29 -4.931 -14.474 3.871 1.00 0.00 C ATOM 489 CD2 TYR A 29 -4.943 -12.647 5.468 1.00 0.00 C ATOM 490 CE1 TYR A 29 -4.132 -15.226 4.736 1.00 0.00 C ATOM 491 CE2 TYR A 29 -4.141 -13.403 6.335 1.00 0.00 C ATOM 492 CZ TYR A 29 -3.736 -14.692 5.968 1.00 0.00 C ATOM 493 OH TYR A 29 -2.947 -15.437 6.817 1.00 0.00 O ATOM 0 H TYR A 29 -3.521 -11.196 2.144 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.857 -12.992 1.708 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -6.485 -11.434 3.753 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -7.124 -12.916 3.071 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -5.235 -14.888 2.921 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.256 -11.653 5.750 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.819 -16.221 4.454 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.836 -12.991 7.286 1.00 0.00 H new ATOM 0 HH TYR A 29 -2.761 -14.920 7.629 1.00 0.00 H new ATOM 503 N ASN A 30 -7.478 -11.109 1.177 1.00 0.00 N ATOM 504 CA ASN A 30 -8.508 -10.757 0.153 1.00 0.00 C ATOM 505 C ASN A 30 -8.502 -9.246 -0.069 1.00 0.00 C ATOM 506 O ASN A 30 -9.377 -8.699 -0.706 1.00 0.00 O ATOM 507 CB ASN A 30 -9.878 -11.201 0.671 1.00 0.00 C ATOM 508 CG ASN A 30 -10.897 -11.154 -0.468 1.00 0.00 C ATOM 509 OD1 ASN A 30 -11.523 -10.140 -0.695 1.00 0.00 O ATOM 510 ND2 ASN A 30 -11.087 -12.220 -1.197 1.00 0.00 N ATOM 0 H ASN A 30 -7.681 -10.773 2.118 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.291 -11.256 -0.792 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.815 -12.211 1.075 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -10.198 -10.551 1.486 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.763 -12.202 -1.960 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.559 -13.071 -1.003 1.00 0.00 H new ATOM 517 N ALA A 31 -7.518 -8.568 0.457 1.00 0.00 N ATOM 518 CA ALA A 31 -7.455 -7.094 0.282 1.00 0.00 C ATOM 519 C ALA A 31 -7.570 -6.758 -1.205 1.00 0.00 C ATOM 520 O ALA A 31 -6.591 -6.732 -1.923 1.00 0.00 O ATOM 521 CB ALA A 31 -6.124 -6.576 0.830 1.00 0.00 C ATOM 0 H ALA A 31 -6.756 -8.974 1.000 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.275 -6.621 0.823 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.074 -5.495 0.703 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -6.047 -6.821 1.889 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.301 -7.043 0.289 1.00 0.00 H new ATOM 527 N TYR A 32 -8.764 -6.507 -1.675 1.00 0.00 N ATOM 528 CA TYR A 32 -8.950 -6.185 -3.120 1.00 0.00 C ATOM 529 C TYR A 32 -8.904 -4.659 -3.317 1.00 0.00 C ATOM 530 O TYR A 32 -9.314 -3.910 -2.452 1.00 0.00 O ATOM 531 CB TYR A 32 -10.309 -6.718 -3.579 1.00 0.00 C ATOM 532 CG TYR A 32 -11.419 -6.004 -2.841 1.00 0.00 C ATOM 533 CD1 TYR A 32 -11.765 -6.399 -1.543 1.00 0.00 C ATOM 534 CD2 TYR A 32 -12.112 -4.957 -3.462 1.00 0.00 C ATOM 535 CE1 TYR A 32 -12.802 -5.746 -0.865 1.00 0.00 C ATOM 536 CE2 TYR A 32 -13.152 -4.308 -2.786 1.00 0.00 C ATOM 537 CZ TYR A 32 -13.494 -4.701 -1.487 1.00 0.00 C ATOM 538 OH TYR A 32 -14.522 -4.063 -0.821 1.00 0.00 O ATOM 0 H TYR A 32 -9.619 -6.511 -1.119 1.00 0.00 H new ATOM 0 HA TYR A 32 -8.155 -6.648 -3.705 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -10.422 -6.572 -4.653 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -10.370 -7.791 -3.395 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -11.232 -7.207 -1.065 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -11.844 -4.650 -4.462 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -13.067 -6.049 0.137 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -13.690 -3.504 -3.267 1.00 0.00 H new ATOM 0 HH TYR A 32 -14.896 -3.361 -1.393 1.00 0.00 H new ATOM 548 N PRO A 33 -8.404 -4.197 -4.442 1.00 0.00 N ATOM 549 CA PRO A 33 -8.308 -2.732 -4.733 1.00 0.00 C ATOM 550 C PRO A 33 -9.685 -2.080 -4.918 1.00 0.00 C ATOM 551 O PRO A 33 -10.579 -2.651 -5.508 1.00 0.00 O ATOM 552 CB PRO A 33 -7.488 -2.673 -6.037 1.00 0.00 C ATOM 553 CG PRO A 33 -7.716 -3.997 -6.696 1.00 0.00 C ATOM 554 CD PRO A 33 -7.878 -5.008 -5.559 1.00 0.00 C ATOM 0 HA PRO A 33 -7.850 -2.182 -3.910 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -7.818 -1.853 -6.674 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.430 -2.511 -5.831 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -8.605 -3.972 -7.326 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -6.877 -4.263 -7.339 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -8.565 -5.809 -5.830 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.928 -5.476 -5.301 1.00 0.00 H new ATOM 562 N SER A 34 -9.857 -0.882 -4.426 1.00 0.00 N ATOM 563 CA SER A 34 -11.171 -0.199 -4.587 1.00 0.00 C ATOM 564 C SER A 34 -10.999 1.307 -4.366 1.00 0.00 C ATOM 565 O SER A 34 -10.066 1.749 -3.722 1.00 0.00 O ATOM 566 CB SER A 34 -12.165 -0.752 -3.566 1.00 0.00 C ATOM 567 OG SER A 34 -11.961 -0.111 -2.313 1.00 0.00 O ATOM 0 H SER A 34 -9.147 -0.350 -3.922 1.00 0.00 H new ATOM 0 HA SER A 34 -11.548 -0.377 -5.594 1.00 0.00 H new ATOM 0 HB2 SER A 34 -13.186 -0.586 -3.910 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.034 -1.829 -3.461 1.00 0.00 H new ATOM 0 HG SER A 34 -12.599 -0.463 -1.658 1.00 0.00 H new ATOM 573 N GLU A 35 -11.897 2.095 -4.887 1.00 0.00 N ATOM 574 CA GLU A 35 -11.806 3.569 -4.707 1.00 0.00 C ATOM 575 C GLU A 35 -12.057 3.915 -3.236 1.00 0.00 C ATOM 576 O GLU A 35 -11.444 4.804 -2.681 1.00 0.00 O ATOM 577 CB GLU A 35 -12.865 4.241 -5.582 1.00 0.00 C ATOM 578 CG GLU A 35 -12.505 4.043 -7.056 1.00 0.00 C ATOM 579 CD GLU A 35 -13.609 4.636 -7.933 1.00 0.00 C ATOM 580 OE1 GLU A 35 -14.551 5.178 -7.381 1.00 0.00 O ATOM 581 OE2 GLU A 35 -13.492 4.538 -9.144 1.00 0.00 O ATOM 0 H GLU A 35 -12.697 1.777 -5.435 1.00 0.00 H new ATOM 0 HA GLU A 35 -10.815 3.920 -4.995 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -13.847 3.815 -5.376 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -12.923 5.304 -5.350 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.552 4.524 -7.277 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -12.384 2.982 -7.273 1.00 0.00 H new ATOM 588 N GLN A 36 -12.963 3.219 -2.604 1.00 0.00 N ATOM 589 CA GLN A 36 -13.261 3.503 -1.174 1.00 0.00 C ATOM 590 C GLN A 36 -12.034 3.177 -0.318 1.00 0.00 C ATOM 591 O GLN A 36 -11.657 3.929 0.555 1.00 0.00 O ATOM 592 CB GLN A 36 -14.436 2.631 -0.727 1.00 0.00 C ATOM 593 CG GLN A 36 -15.712 3.080 -1.442 1.00 0.00 C ATOM 594 CD GLN A 36 -16.872 2.168 -1.039 1.00 0.00 C ATOM 595 OE1 GLN A 36 -16.832 0.977 -1.271 1.00 0.00 O ATOM 596 NE2 GLN A 36 -17.911 2.683 -0.439 1.00 0.00 N ATOM 0 H GLN A 36 -13.510 2.465 -3.019 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.514 4.557 -1.055 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -14.231 1.584 -0.952 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -14.567 2.706 0.353 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -15.942 4.114 -1.183 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -15.567 3.046 -2.522 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -17.944 3.684 -0.245 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -18.690 2.085 -0.165 1.00 0.00 H new ATOM 605 N GLU A 37 -11.413 2.055 -0.561 1.00 0.00 N ATOM 606 CA GLU A 37 -10.215 1.671 0.237 1.00 0.00 C ATOM 607 C GLU A 37 -9.051 2.610 -0.100 1.00 0.00 C ATOM 608 O GLU A 37 -8.379 3.118 0.772 1.00 0.00 O ATOM 609 CB GLU A 37 -9.828 0.236 -0.119 1.00 0.00 C ATOM 610 CG GLU A 37 -8.727 -0.253 0.822 1.00 0.00 C ATOM 611 CD GLU A 37 -9.300 -0.420 2.229 1.00 0.00 C ATOM 612 OE1 GLU A 37 -10.506 -0.559 2.343 1.00 0.00 O ATOM 613 OE2 GLU A 37 -8.523 -0.406 3.169 1.00 0.00 O ATOM 0 H GLU A 37 -11.685 1.386 -1.281 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.439 1.745 1.301 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.699 -0.415 -0.043 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -9.484 0.188 -1.152 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.324 -1.201 0.466 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.902 0.459 0.835 1.00 0.00 H new ATOM 620 N LYS A 38 -8.814 2.837 -1.362 1.00 0.00 N ATOM 621 CA LYS A 38 -7.699 3.736 -1.771 1.00 0.00 C ATOM 622 C LYS A 38 -7.979 5.163 -1.298 1.00 0.00 C ATOM 623 O LYS A 38 -7.096 5.860 -0.842 1.00 0.00 O ATOM 624 CB LYS A 38 -7.569 3.711 -3.293 1.00 0.00 C ATOM 625 CG LYS A 38 -7.047 2.341 -3.737 1.00 0.00 C ATOM 626 CD LYS A 38 -6.969 2.292 -5.263 1.00 0.00 C ATOM 627 CE LYS A 38 -6.453 0.919 -5.697 1.00 0.00 C ATOM 628 NZ LYS A 38 -6.388 0.858 -7.185 1.00 0.00 N ATOM 0 H LYS A 38 -9.348 2.436 -2.133 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.769 3.392 -1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -8.536 3.911 -3.755 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -6.889 4.496 -3.624 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -6.062 2.159 -3.306 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -7.706 1.553 -3.371 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -7.952 2.477 -5.695 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -6.306 3.076 -5.630 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -5.466 0.739 -5.272 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -7.110 0.136 -5.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -6.070 -0.087 -7.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.331 1.045 -7.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -5.718 1.573 -7.533 1.00 0.00 H new ATOM 642 N ALA A 39 -9.201 5.603 -1.406 1.00 0.00 N ATOM 643 CA ALA A 39 -9.537 6.984 -0.968 1.00 0.00 C ATOM 644 C ALA A 39 -9.176 7.149 0.505 1.00 0.00 C ATOM 645 O ALA A 39 -8.573 8.124 0.905 1.00 0.00 O ATOM 646 CB ALA A 39 -11.034 7.216 -1.147 1.00 0.00 C ATOM 0 H ALA A 39 -9.982 5.064 -1.779 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.978 7.704 -1.565 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.286 8.227 -0.827 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.299 7.091 -2.197 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.588 6.496 -0.545 1.00 0.00 H new ATOM 652 N LEU A 40 -9.544 6.202 1.317 1.00 0.00 N ATOM 653 CA LEU A 40 -9.227 6.298 2.765 1.00 0.00 C ATOM 654 C LEU A 40 -7.711 6.296 2.959 1.00 0.00 C ATOM 655 O LEU A 40 -7.171 7.061 3.731 1.00 0.00 O ATOM 656 CB LEU A 40 -9.844 5.093 3.486 1.00 0.00 C ATOM 657 CG LEU A 40 -9.540 5.151 5.011 1.00 0.00 C ATOM 658 CD1 LEU A 40 -10.780 4.731 5.809 1.00 0.00 C ATOM 659 CD2 LEU A 40 -8.384 4.199 5.364 1.00 0.00 C ATOM 0 H LEU A 40 -10.053 5.363 1.039 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.635 7.222 3.175 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.922 5.079 3.325 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.447 4.169 3.066 1.00 0.00 H new ATOM 0 HG LEU A 40 -9.262 6.174 5.264 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -10.558 4.774 6.875 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -11.605 5.406 5.582 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -11.060 3.713 5.538 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.184 4.251 6.434 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.658 3.179 5.095 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.490 4.492 4.813 1.00 0.00 H new ATOM 671 N LEU A 41 -7.022 5.434 2.264 1.00 0.00 N ATOM 672 CA LEU A 41 -5.543 5.368 2.403 1.00 0.00 C ATOM 673 C LEU A 41 -4.921 6.677 1.907 1.00 0.00 C ATOM 674 O LEU A 41 -3.996 7.198 2.495 1.00 0.00 O ATOM 675 CB LEU A 41 -5.017 4.198 1.568 1.00 0.00 C ATOM 676 CG LEU A 41 -5.470 2.865 2.187 1.00 0.00 C ATOM 677 CD1 LEU A 41 -5.155 1.728 1.210 1.00 0.00 C ATOM 678 CD2 LEU A 41 -4.755 2.615 3.531 1.00 0.00 C ATOM 0 H LEU A 41 -7.424 4.769 1.603 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.277 5.222 3.450 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.384 4.277 0.545 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.929 4.235 1.520 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.543 2.907 2.375 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.473 0.779 1.641 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.685 1.896 0.273 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.082 1.699 1.020 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.091 1.667 3.951 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.678 2.579 3.369 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.991 3.422 4.224 1.00 0.00 H new ATOM 690 N SER A 42 -5.418 7.204 0.823 1.00 0.00 N ATOM 691 CA SER A 42 -4.856 8.470 0.284 1.00 0.00 C ATOM 692 C SER A 42 -5.035 9.586 1.312 1.00 0.00 C ATOM 693 O SER A 42 -4.159 10.397 1.524 1.00 0.00 O ATOM 694 CB SER A 42 -5.597 8.838 -0.997 1.00 0.00 C ATOM 695 OG SER A 42 -6.981 8.987 -0.706 1.00 0.00 O ATOM 0 H SER A 42 -6.191 6.810 0.287 1.00 0.00 H new ATOM 0 HA SER A 42 -3.795 8.340 0.073 1.00 0.00 H new ATOM 0 HB2 SER A 42 -5.197 9.764 -1.410 1.00 0.00 H new ATOM 0 HB3 SER A 42 -5.452 8.064 -1.751 1.00 0.00 H new ATOM 0 HG SER A 42 -7.216 8.427 0.064 1.00 0.00 H new ATOM 701 N GLN A 43 -6.169 9.631 1.955 1.00 0.00 N ATOM 702 CA GLN A 43 -6.411 10.685 2.974 1.00 0.00 C ATOM 703 C GLN A 43 -5.520 10.425 4.194 1.00 0.00 C ATOM 704 O GLN A 43 -4.995 11.338 4.795 1.00 0.00 O ATOM 705 CB GLN A 43 -7.881 10.646 3.393 1.00 0.00 C ATOM 706 CG GLN A 43 -8.769 11.073 2.220 1.00 0.00 C ATOM 707 CD GLN A 43 -8.525 12.550 1.903 1.00 0.00 C ATOM 708 OE1 GLN A 43 -8.577 13.387 2.778 1.00 0.00 O ATOM 709 NE2 GLN A 43 -8.260 12.906 0.675 1.00 0.00 N ATOM 0 H GLN A 43 -6.941 8.979 1.816 1.00 0.00 H new ATOM 0 HA GLN A 43 -6.176 11.665 2.558 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -8.149 9.640 3.716 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -8.043 11.308 4.243 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.551 10.462 1.344 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -9.818 10.912 2.468 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -8.216 12.202 -0.062 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -8.097 13.888 0.453 1.00 0.00 H new ATOM 718 N GLN A 44 -5.357 9.184 4.563 1.00 0.00 N ATOM 719 CA GLN A 44 -4.508 8.858 5.744 1.00 0.00 C ATOM 720 C GLN A 44 -3.053 9.203 5.441 1.00 0.00 C ATOM 721 O GLN A 44 -2.339 9.725 6.276 1.00 0.00 O ATOM 722 CB GLN A 44 -4.620 7.364 6.048 1.00 0.00 C ATOM 723 CG GLN A 44 -3.824 7.037 7.312 1.00 0.00 C ATOM 724 CD GLN A 44 -3.992 5.557 7.655 1.00 0.00 C ATOM 725 OE1 GLN A 44 -3.617 4.696 6.886 1.00 0.00 O ATOM 726 NE2 GLN A 44 -4.548 5.223 8.790 1.00 0.00 N ATOM 0 H GLN A 44 -5.776 8.380 4.096 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.846 9.436 6.604 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.666 7.087 6.183 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.242 6.782 5.207 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -2.770 7.268 7.160 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -4.169 7.654 8.141 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.863 5.947 9.436 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.667 4.239 9.030 1.00 0.00 H new ATOM 735 N THR A 45 -2.601 8.913 4.250 1.00 0.00 N ATOM 736 CA THR A 45 -1.187 9.215 3.880 1.00 0.00 C ATOM 737 C THR A 45 -1.149 10.538 3.115 1.00 0.00 C ATOM 738 O THR A 45 -0.101 11.026 2.751 1.00 0.00 O ATOM 739 CB THR A 45 -0.650 8.091 2.989 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.317 8.123 1.734 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.902 6.739 3.666 1.00 0.00 C ATOM 0 H THR A 45 -3.154 8.477 3.512 1.00 0.00 H new ATOM 0 HA THR A 45 -0.572 9.291 4.777 1.00 0.00 H new ATOM 0 HB THR A 45 0.421 8.228 2.836 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.244 7.828 1.849 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.520 5.938 3.033 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.393 6.714 4.629 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.973 6.602 3.818 1.00 0.00 H new ATOM 749 N HIS A 46 -2.296 11.118 2.869 1.00 0.00 N ATOM 750 CA HIS A 46 -2.350 12.412 2.129 1.00 0.00 C ATOM 751 C HIS A 46 -1.710 12.232 0.751 1.00 0.00 C ATOM 752 O HIS A 46 -1.426 13.185 0.057 1.00 0.00 O ATOM 753 CB HIS A 46 -1.597 13.490 2.919 1.00 0.00 C ATOM 754 CG HIS A 46 -1.924 14.845 2.359 1.00 0.00 C ATOM 755 ND1 HIS A 46 -1.283 15.356 1.242 1.00 0.00 N ATOM 756 CD2 HIS A 46 -2.820 15.807 2.752 1.00 0.00 C ATOM 757 CE1 HIS A 46 -1.799 16.576 1.002 1.00 0.00 C ATOM 758 NE2 HIS A 46 -2.741 16.900 1.894 1.00 0.00 N ATOM 0 H HIS A 46 -3.203 10.747 3.152 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.388 12.722 2.008 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.874 13.444 3.972 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -0.523 13.312 2.864 1.00 0.00 H new ATOM 0 HD1 HIS A 46 -0.553 14.892 0.700 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.486 15.728 3.599 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -1.490 17.215 0.188 1.00 0.00 H new ATOM 766 N LEU A 47 -1.482 11.008 0.352 1.00 0.00 N ATOM 767 CA LEU A 47 -0.855 10.751 -0.975 1.00 0.00 C ATOM 768 C LEU A 47 -1.901 10.836 -2.086 1.00 0.00 C ATOM 769 O LEU A 47 -3.090 10.789 -1.848 1.00 0.00 O ATOM 770 CB LEU A 47 -0.222 9.361 -0.973 1.00 0.00 C ATOM 771 CG LEU A 47 0.994 9.345 -0.039 1.00 0.00 C ATOM 772 CD1 LEU A 47 1.480 7.902 0.123 1.00 0.00 C ATOM 773 CD2 LEU A 47 2.131 10.223 -0.613 1.00 0.00 C ATOM 0 H LEU A 47 -1.705 10.172 0.892 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.090 11.506 -1.158 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -0.952 8.620 -0.648 1.00 0.00 H new ATOM 0 HB3 LEU A 47 0.081 9.088 -1.984 1.00 0.00 H new ATOM 0 HG LEU A 47 0.706 9.749 0.931 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.345 7.882 0.786 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.682 7.295 0.549 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.760 7.501 -0.851 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.986 10.200 0.063 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.430 9.839 -1.589 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.780 11.250 -0.719 1.00 0.00 H new ATOM 785 N SER A 48 -1.454 10.973 -3.306 1.00 0.00 N ATOM 786 CA SER A 48 -2.398 11.083 -4.449 1.00 0.00 C ATOM 787 C SER A 48 -3.052 9.726 -4.734 1.00 0.00 C ATOM 788 O SER A 48 -2.489 8.681 -4.471 1.00 0.00 O ATOM 789 CB SER A 48 -1.625 11.541 -5.687 1.00 0.00 C ATOM 790 OG SER A 48 -1.356 12.932 -5.579 1.00 0.00 O ATOM 0 H SER A 48 -0.467 11.013 -3.559 1.00 0.00 H new ATOM 0 HA SER A 48 -3.178 11.804 -4.202 1.00 0.00 H new ATOM 0 HB2 SER A 48 -0.693 10.983 -5.776 1.00 0.00 H new ATOM 0 HB3 SER A 48 -2.204 11.339 -6.588 1.00 0.00 H new ATOM 0 HG SER A 48 -0.859 13.231 -6.369 1.00 0.00 H new ATOM 796 N THR A 49 -4.235 9.748 -5.282 1.00 0.00 N ATOM 797 CA THR A 49 -4.947 8.482 -5.612 1.00 0.00 C ATOM 798 C THR A 49 -4.138 7.702 -6.649 1.00 0.00 C ATOM 799 O THR A 49 -3.989 6.501 -6.560 1.00 0.00 O ATOM 800 CB THR A 49 -6.317 8.825 -6.191 1.00 0.00 C ATOM 801 OG1 THR A 49 -6.963 9.767 -5.344 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.167 7.561 -6.291 1.00 0.00 C ATOM 0 H THR A 49 -4.745 10.599 -5.518 1.00 0.00 H new ATOM 0 HA THR A 49 -5.065 7.876 -4.714 1.00 0.00 H new ATOM 0 HB THR A 49 -6.193 9.252 -7.186 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.842 9.991 -5.714 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.144 7.811 -6.705 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.671 6.840 -6.941 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.293 7.128 -5.299 1.00 0.00 H new ATOM 810 N LEU A 50 -3.627 8.376 -7.641 1.00 0.00 N ATOM 811 CA LEU A 50 -2.838 7.675 -8.692 1.00 0.00 C ATOM 812 C LEU A 50 -1.611 7.020 -8.056 1.00 0.00 C ATOM 813 O LEU A 50 -1.268 5.896 -8.362 1.00 0.00 O ATOM 814 CB LEU A 50 -2.386 8.694 -9.746 1.00 0.00 C ATOM 815 CG LEU A 50 -1.509 8.014 -10.813 1.00 0.00 C ATOM 816 CD1 LEU A 50 -2.266 6.843 -11.461 1.00 0.00 C ATOM 817 CD2 LEU A 50 -1.135 9.045 -11.883 1.00 0.00 C ATOM 0 H LEU A 50 -3.722 9.383 -7.770 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.453 6.909 -9.163 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -3.257 9.148 -10.218 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -1.828 9.498 -9.267 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.606 7.624 -10.342 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -1.633 6.372 -12.213 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -2.527 6.111 -10.697 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -3.176 7.214 -11.933 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.513 8.572 -12.643 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.042 9.434 -12.346 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.583 9.864 -11.422 1.00 0.00 H new ATOM 829 N GLN A 51 -0.943 7.718 -7.182 1.00 0.00 N ATOM 830 CA GLN A 51 0.265 7.142 -6.533 1.00 0.00 C ATOM 831 C GLN A 51 -0.129 5.942 -5.669 1.00 0.00 C ATOM 832 O GLN A 51 0.505 4.906 -5.701 1.00 0.00 O ATOM 833 CB GLN A 51 0.912 8.213 -5.654 1.00 0.00 C ATOM 834 CG GLN A 51 1.501 9.317 -6.536 1.00 0.00 C ATOM 835 CD GLN A 51 2.079 10.422 -5.650 1.00 0.00 C ATOM 836 OE1 GLN A 51 2.070 10.314 -4.442 1.00 0.00 O ATOM 837 NE2 GLN A 51 2.587 11.487 -6.208 1.00 0.00 N ATOM 0 H GLN A 51 -1.183 8.665 -6.889 1.00 0.00 H new ATOM 0 HA GLN A 51 0.968 6.812 -7.298 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.172 8.634 -4.973 1.00 0.00 H new ATOM 0 HB3 GLN A 51 1.695 7.769 -5.039 1.00 0.00 H new ATOM 0 HG2 GLN A 51 2.280 8.907 -7.179 1.00 0.00 H new ATOM 0 HG3 GLN A 51 0.730 9.726 -7.189 1.00 0.00 H new ATOM 0 HE21 GLN A 51 2.594 11.576 -7.224 1.00 0.00 H new ATOM 0 HE22 GLN A 51 2.977 12.230 -5.628 1.00 0.00 H new ATOM 846 N VAL A 52 -1.171 6.076 -4.897 1.00 0.00 N ATOM 847 CA VAL A 52 -1.611 4.951 -4.028 1.00 0.00 C ATOM 848 C VAL A 52 -2.107 3.792 -4.896 1.00 0.00 C ATOM 849 O VAL A 52 -1.815 2.647 -4.639 1.00 0.00 O ATOM 850 CB VAL A 52 -2.740 5.427 -3.118 1.00 0.00 C ATOM 851 CG1 VAL A 52 -3.285 4.249 -2.311 1.00 0.00 C ATOM 852 CG2 VAL A 52 -2.206 6.495 -2.162 1.00 0.00 C ATOM 0 H VAL A 52 -1.739 6.921 -4.831 1.00 0.00 H new ATOM 0 HA VAL A 52 -0.771 4.611 -3.422 1.00 0.00 H new ATOM 0 HB VAL A 52 -3.541 5.847 -3.727 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.091 4.594 -1.663 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -3.667 3.488 -2.991 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.487 3.824 -1.703 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.011 6.836 -1.511 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.404 6.073 -1.556 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -1.822 7.338 -2.736 1.00 0.00 H new ATOM 862 N CYS A 53 -2.869 4.085 -5.913 1.00 0.00 N ATOM 863 CA CYS A 53 -3.394 3.000 -6.787 1.00 0.00 C ATOM 864 C CYS A 53 -2.232 2.256 -7.449 1.00 0.00 C ATOM 865 O CYS A 53 -2.168 1.044 -7.429 1.00 0.00 O ATOM 866 CB CYS A 53 -4.282 3.615 -7.867 1.00 0.00 C ATOM 867 SG CYS A 53 -4.785 2.330 -9.038 1.00 0.00 S ATOM 0 H CYS A 53 -3.151 5.029 -6.176 1.00 0.00 H new ATOM 0 HA CYS A 53 -3.971 2.298 -6.186 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.161 4.073 -7.413 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.744 4.407 -8.388 1.00 0.00 H new ATOM 0 HG CYS A 53 -5.543 2.852 -9.956 1.00 0.00 H new ATOM 873 N ASN A 54 -1.313 2.971 -8.040 1.00 0.00 N ATOM 874 CA ASN A 54 -0.160 2.302 -8.702 1.00 0.00 C ATOM 875 C ASN A 54 0.669 1.565 -7.647 1.00 0.00 C ATOM 876 O ASN A 54 1.113 0.454 -7.851 1.00 0.00 O ATOM 877 CB ASN A 54 0.719 3.361 -9.369 1.00 0.00 C ATOM 878 CG ASN A 54 -0.031 4.002 -10.538 1.00 0.00 C ATOM 879 OD1 ASN A 54 -1.168 3.495 -10.933 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 0.418 4.983 -11.093 1.00 0.00 N flip ATOM 0 H ASN A 54 -1.312 3.990 -8.092 1.00 0.00 H new ATOM 0 HA ASN A 54 -0.525 1.596 -9.448 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.998 4.124 -8.643 1.00 0.00 H new ATOM 0 HB3 ASN A 54 1.644 2.907 -9.725 1.00 0.00 H new ATOM 0 HD21 ASN A 54 1.306 5.381 -10.786 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.092 5.410 -11.866 1.00 0.00 H new ATOM 887 N TRP A 55 0.877 2.187 -6.518 1.00 0.00 N ATOM 888 CA TRP A 55 1.673 1.546 -5.436 1.00 0.00 C ATOM 889 C TRP A 55 0.910 0.347 -4.873 1.00 0.00 C ATOM 890 O TRP A 55 1.481 -0.675 -4.567 1.00 0.00 O ATOM 891 CB TRP A 55 1.914 2.564 -4.321 1.00 0.00 C ATOM 892 CG TRP A 55 2.773 1.956 -3.260 1.00 0.00 C ATOM 893 CD1 TRP A 55 4.121 2.047 -3.204 1.00 0.00 C ATOM 894 CD2 TRP A 55 2.368 1.162 -2.107 1.00 0.00 C ATOM 895 NE1 TRP A 55 4.569 1.365 -2.086 1.00 0.00 N ATOM 896 CE2 TRP A 55 3.526 0.805 -1.376 1.00 0.00 C ATOM 897 CE3 TRP A 55 1.120 0.731 -1.623 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.449 0.036 -0.213 1.00 0.00 C ATOM 899 CZ3 TRP A 55 1.037 -0.042 -0.454 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.200 -0.385 0.252 1.00 0.00 C ATOM 0 H TRP A 55 0.526 3.119 -6.299 1.00 0.00 H new ATOM 0 HA TRP A 55 2.627 1.206 -5.839 1.00 0.00 H new ATOM 0 HB2 TRP A 55 2.395 3.454 -4.726 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.963 2.882 -3.894 1.00 0.00 H new ATOM 0 HD1 TRP A 55 4.746 2.567 -3.915 1.00 0.00 H new ATOM 0 HE1 TRP A 55 5.550 1.286 -1.819 1.00 0.00 H new ATOM 0 HE3 TRP A 55 0.218 0.997 -2.155 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.348 -0.231 0.323 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 0.074 -0.374 -0.097 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.130 -0.974 1.154 1.00 0.00 H new ATOM 911 N PHE A 56 -0.375 0.478 -4.718 1.00 0.00 N ATOM 912 CA PHE A 56 -1.182 -0.639 -4.156 1.00 0.00 C ATOM 913 C PHE A 56 -1.038 -1.885 -5.032 1.00 0.00 C ATOM 914 O PHE A 56 -0.812 -2.973 -4.544 1.00 0.00 O ATOM 915 CB PHE A 56 -2.651 -0.214 -4.125 1.00 0.00 C ATOM 916 CG PHE A 56 -3.474 -1.277 -3.438 1.00 0.00 C ATOM 917 CD1 PHE A 56 -3.548 -1.305 -2.041 1.00 0.00 C ATOM 918 CD2 PHE A 56 -4.166 -2.228 -4.196 1.00 0.00 C ATOM 919 CE1 PHE A 56 -4.312 -2.287 -1.401 1.00 0.00 C ATOM 920 CE2 PHE A 56 -4.932 -3.210 -3.555 1.00 0.00 C ATOM 921 CZ PHE A 56 -5.005 -3.239 -2.158 1.00 0.00 C ATOM 0 H PHE A 56 -0.905 1.316 -4.958 1.00 0.00 H new ATOM 0 HA PHE A 56 -0.832 -0.870 -3.150 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.754 0.735 -3.599 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -3.016 -0.058 -5.140 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -3.016 -0.569 -1.457 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.110 -2.205 -5.274 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -4.367 -2.311 -0.323 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -5.466 -3.945 -4.139 1.00 0.00 H new ATOM 0 HZ PHE A 56 -5.596 -3.996 -1.664 1.00 0.00 H new ATOM 931 N ILE A 57 -1.180 -1.740 -6.322 1.00 0.00 N ATOM 932 CA ILE A 57 -1.064 -2.922 -7.222 1.00 0.00 C ATOM 933 C ILE A 57 0.369 -3.474 -7.193 1.00 0.00 C ATOM 934 O ILE A 57 0.584 -4.667 -7.095 1.00 0.00 O ATOM 935 CB ILE A 57 -1.410 -2.486 -8.649 1.00 0.00 C ATOM 936 CG1 ILE A 57 -2.892 -2.103 -8.721 1.00 0.00 C ATOM 937 CG2 ILE A 57 -1.133 -3.632 -9.623 1.00 0.00 C ATOM 938 CD1 ILE A 57 -3.175 -1.410 -10.057 1.00 0.00 C ATOM 0 H ILE A 57 -1.371 -0.854 -6.791 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.747 -3.702 -6.887 1.00 0.00 H new ATOM 0 HB ILE A 57 -0.796 -1.627 -8.920 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -3.514 -2.993 -8.622 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -3.148 -1.441 -7.894 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.381 -3.316 -10.636 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -0.078 -3.903 -9.575 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.742 -4.495 -9.353 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -4.229 -1.137 -10.109 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -2.563 -0.512 -10.138 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -2.935 -2.087 -10.876 1.00 0.00 H new ATOM 950 N ASN A 58 1.347 -2.616 -7.287 1.00 0.00 N ATOM 951 CA ASN A 58 2.766 -3.079 -7.279 1.00 0.00 C ATOM 952 C ASN A 58 3.140 -3.635 -5.900 1.00 0.00 C ATOM 953 O ASN A 58 3.835 -4.626 -5.783 1.00 0.00 O ATOM 954 CB ASN A 58 3.675 -1.898 -7.620 1.00 0.00 C ATOM 955 CG ASN A 58 5.131 -2.361 -7.659 1.00 0.00 C ATOM 956 OD1 ASN A 58 5.416 -3.463 -8.081 1.00 0.00 O ATOM 957 ND2 ASN A 58 6.067 -1.559 -7.239 1.00 0.00 N ATOM 0 H ASN A 58 1.224 -1.607 -7.370 1.00 0.00 H new ATOM 0 HA ASN A 58 2.889 -3.871 -8.017 1.00 0.00 H new ATOM 0 HB2 ASN A 58 3.392 -1.476 -8.584 1.00 0.00 H new ATOM 0 HB3 ASN A 58 3.554 -1.108 -6.878 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.042 -1.856 -7.264 1.00 0.00 H new ATOM 0 HD22 ASN A 58 5.825 -0.634 -6.885 1.00 0.00 H new ATOM 964 N ALA A 59 2.696 -2.992 -4.857 1.00 0.00 N ATOM 965 CA ALA A 59 3.034 -3.459 -3.486 1.00 0.00 C ATOM 966 C ALA A 59 2.545 -4.894 -3.282 1.00 0.00 C ATOM 967 O ALA A 59 3.258 -5.728 -2.768 1.00 0.00 O ATOM 968 CB ALA A 59 2.361 -2.538 -2.469 1.00 0.00 C ATOM 0 H ALA A 59 2.110 -2.158 -4.897 1.00 0.00 H new ATOM 0 HA ALA A 59 4.115 -3.436 -3.351 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.603 -2.872 -1.460 1.00 0.00 H new ATOM 0 HB2 ALA A 59 2.719 -1.518 -2.609 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.281 -2.566 -2.612 1.00 0.00 H new ATOM 974 N ARG A 60 1.339 -5.190 -3.676 1.00 0.00 N ATOM 975 CA ARG A 60 0.815 -6.574 -3.498 1.00 0.00 C ATOM 976 C ARG A 60 1.625 -7.554 -4.349 1.00 0.00 C ATOM 977 O ARG A 60 1.913 -8.658 -3.933 1.00 0.00 O ATOM 978 CB ARG A 60 -0.651 -6.623 -3.929 1.00 0.00 C ATOM 979 CG ARG A 60 -1.510 -5.882 -2.903 1.00 0.00 C ATOM 980 CD ARG A 60 -2.965 -5.867 -3.372 1.00 0.00 C ATOM 981 NE ARG A 60 -3.446 -7.267 -3.557 1.00 0.00 N ATOM 982 CZ ARG A 60 -3.717 -8.015 -2.521 1.00 0.00 C ATOM 983 NH1 ARG A 60 -3.549 -7.548 -1.315 1.00 0.00 N ATOM 984 NH2 ARG A 60 -4.152 -9.233 -2.696 1.00 0.00 N ATOM 0 H ARG A 60 0.692 -4.534 -4.114 1.00 0.00 H new ATOM 0 HA ARG A 60 0.900 -6.855 -2.448 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -0.767 -6.168 -4.913 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -0.981 -7.658 -4.016 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -1.435 -6.369 -1.931 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -1.147 -4.862 -2.777 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -3.588 -5.351 -2.641 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -3.050 -5.316 -4.309 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.564 -7.642 -4.498 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -3.205 -6.597 -1.180 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -3.761 -8.134 -0.507 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -4.279 -9.598 -3.640 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.364 -9.820 -1.889 1.00 0.00 H new ATOM 998 N ARG A 61 1.981 -7.160 -5.540 1.00 0.00 N ATOM 999 CA ARG A 61 2.756 -8.066 -6.431 1.00 0.00 C ATOM 1000 C ARG A 61 4.205 -8.160 -5.951 1.00 0.00 C ATOM 1001 O ARG A 61 4.981 -8.939 -6.464 1.00 0.00 O ATOM 1002 CB ARG A 61 2.725 -7.514 -7.856 1.00 0.00 C ATOM 1003 CG ARG A 61 1.308 -7.643 -8.423 1.00 0.00 C ATOM 1004 CD ARG A 61 1.266 -7.053 -9.834 1.00 0.00 C ATOM 1005 NE ARG A 61 -0.121 -7.154 -10.378 1.00 0.00 N ATOM 1006 CZ ARG A 61 -0.505 -8.223 -11.028 1.00 0.00 C ATOM 1007 NH1 ARG A 61 0.321 -9.217 -11.208 1.00 0.00 N ATOM 1008 NH2 ARG A 61 -1.722 -8.296 -11.499 1.00 0.00 N ATOM 0 H ARG A 61 1.767 -6.245 -5.936 1.00 0.00 H new ATOM 0 HA ARG A 61 2.311 -9.061 -6.409 1.00 0.00 H new ATOM 0 HB2 ARG A 61 3.036 -6.469 -7.860 1.00 0.00 H new ATOM 0 HB3 ARG A 61 3.430 -8.059 -8.484 1.00 0.00 H new ATOM 0 HG2 ARG A 61 1.009 -8.691 -8.447 1.00 0.00 H new ATOM 0 HG3 ARG A 61 0.599 -7.123 -7.779 1.00 0.00 H new ATOM 0 HD2 ARG A 61 1.584 -6.011 -9.813 1.00 0.00 H new ATOM 0 HD3 ARG A 61 1.962 -7.586 -10.483 1.00 0.00 H new ATOM 0 HE ARG A 61 -0.775 -6.383 -10.242 1.00 0.00 H new ATOM 0 HH11 ARG A 61 1.271 -9.163 -10.841 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.016 -10.048 -11.715 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -2.370 -7.521 -11.360 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -2.024 -9.128 -12.006 1.00 0.00 H new ATOM 1022 N ARG A 62 4.582 -7.357 -4.983 1.00 0.00 N ATOM 1023 CA ARG A 62 5.990 -7.387 -4.463 1.00 0.00 C ATOM 1024 C ARG A 62 5.991 -7.720 -2.966 1.00 0.00 C ATOM 1025 O ARG A 62 7.032 -7.896 -2.366 1.00 0.00 O ATOM 1026 CB ARG A 62 6.623 -6.009 -4.686 1.00 0.00 C ATOM 1027 CG ARG A 62 6.612 -5.657 -6.181 1.00 0.00 C ATOM 1028 CD ARG A 62 7.748 -6.384 -6.914 1.00 0.00 C ATOM 1029 NE ARG A 62 7.778 -5.940 -8.340 1.00 0.00 N ATOM 1030 CZ ARG A 62 7.111 -6.593 -9.258 1.00 0.00 C ATOM 1031 NH1 ARG A 62 6.377 -7.626 -8.932 1.00 0.00 N ATOM 1032 NH2 ARG A 62 7.173 -6.206 -10.501 1.00 0.00 N ATOM 0 H ARG A 62 3.972 -6.678 -4.528 1.00 0.00 H new ATOM 0 HA ARG A 62 6.561 -8.151 -4.990 1.00 0.00 H new ATOM 0 HB2 ARG A 62 6.075 -5.253 -4.123 1.00 0.00 H new ATOM 0 HB3 ARG A 62 7.647 -6.006 -4.312 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.653 -5.934 -6.619 1.00 0.00 H new ATOM 0 HG3 ARG A 62 6.721 -4.580 -6.308 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.703 -6.169 -6.434 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.600 -7.463 -6.860 1.00 0.00 H new ATOM 0 HE ARG A 62 8.324 -5.119 -8.601 1.00 0.00 H new ATOM 0 HH11 ARG A 62 6.322 -7.926 -7.959 1.00 0.00 H new ATOM 0 HH12 ARG A 62 5.859 -8.131 -9.651 1.00 0.00 H new ATOM 0 HH21 ARG A 62 7.740 -5.397 -10.756 1.00 0.00 H new ATOM 0 HH22 ARG A 62 6.655 -6.712 -11.219 1.00 0.00 H new ATOM 1046 N LEU A 63 4.831 -7.802 -2.357 1.00 0.00 N ATOM 1047 CA LEU A 63 4.749 -8.117 -0.895 1.00 0.00 C ATOM 1048 C LEU A 63 4.150 -9.510 -0.683 1.00 0.00 C ATOM 1049 O LEU A 63 4.753 -10.368 -0.076 1.00 0.00 O ATOM 1050 CB LEU A 63 3.848 -7.088 -0.206 1.00 0.00 C ATOM 1051 CG LEU A 63 4.570 -5.737 -0.104 1.00 0.00 C ATOM 1052 CD1 LEU A 63 3.574 -4.672 0.368 1.00 0.00 C ATOM 1053 CD2 LEU A 63 5.754 -5.827 0.889 1.00 0.00 C ATOM 0 H LEU A 63 3.930 -7.663 -2.815 1.00 0.00 H new ATOM 0 HA LEU A 63 5.754 -8.087 -0.474 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.921 -6.972 -0.767 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.576 -7.440 0.789 1.00 0.00 H new ATOM 0 HG LEU A 63 4.964 -5.467 -1.084 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.079 -3.709 0.443 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.755 -4.597 -0.347 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.178 -4.951 1.345 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.254 -4.860 0.948 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.381 -6.104 1.875 1.00 0.00 H new ATOM 0 HD23 LEU A 63 6.462 -6.581 0.544 1.00 0.00 H new ATOM 1065 N LEU A 64 2.955 -9.729 -1.156 1.00 0.00 N ATOM 1066 CA LEU A 64 2.308 -11.051 -0.950 1.00 0.00 C ATOM 1067 C LEU A 64 3.287 -12.183 -1.314 1.00 0.00 C ATOM 1068 O LEU A 64 3.480 -13.098 -0.538 1.00 0.00 O ATOM 1069 CB LEU A 64 1.019 -11.127 -1.809 1.00 0.00 C ATOM 1070 CG LEU A 64 -0.234 -11.219 -0.920 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -0.468 -9.877 -0.212 1.00 0.00 C ATOM 1072 CD2 LEU A 64 -1.443 -11.554 -1.794 1.00 0.00 C ATOM 0 H LEU A 64 2.400 -9.049 -1.676 1.00 0.00 H new ATOM 0 HA LEU A 64 2.037 -11.170 0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 64 0.952 -10.247 -2.448 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.067 -11.995 -2.466 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.093 -11.998 -0.170 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.356 -9.947 0.416 1.00 0.00 H new ATOM 0 HD12 LEU A 64 0.396 -9.637 0.407 1.00 0.00 H new ATOM 0 HD13 LEU A 64 -0.611 -9.093 -0.956 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -2.335 -11.621 -1.171 1.00 0.00 H new ATOM 0 HD22 LEU A 64 -1.580 -10.772 -2.541 1.00 0.00 H new ATOM 0 HD23 LEU A 64 -1.277 -12.508 -2.294 1.00 0.00 H new ATOM 1084 N PRO A 65 3.897 -12.142 -2.472 1.00 0.00 N ATOM 1085 CA PRO A 65 4.849 -13.212 -2.887 1.00 0.00 C ATOM 1086 C PRO A 65 5.946 -13.430 -1.834 1.00 0.00 C ATOM 1087 O PRO A 65 6.286 -14.547 -1.492 1.00 0.00 O ATOM 1088 CB PRO A 65 5.457 -12.687 -4.199 1.00 0.00 C ATOM 1089 CG PRO A 65 4.475 -11.683 -4.719 1.00 0.00 C ATOM 1090 CD PRO A 65 3.763 -11.093 -3.498 1.00 0.00 C ATOM 0 HA PRO A 65 4.354 -14.176 -3.004 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.431 -12.230 -4.025 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.607 -13.496 -4.914 1.00 0.00 H new ATOM 0 HG2 PRO A 65 4.983 -10.903 -5.286 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.760 -12.154 -5.394 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.225 -10.159 -3.178 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.717 -10.874 -3.712 1.00 0.00 H new