USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=13 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 48 SER OG : rot 180:sc= 0.242 USER MOD Set 1.2: A 51 GLN : amide:sc= -2.31! C(o=-2.1!,f=-2.5!) USER MOD Set 2.1: A 38 LYS NZ :NH3+ -128:sc= 1.38 (180deg=0) USER MOD Set 2.2: A 53 CYS SG : rot 180:sc= 1.11 USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0206 (180deg=-0.288) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0178 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0029) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.01 K(o=-1,f=-5.6!) USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0.0121 USER MOD Single : A 36 GLN : amide:sc= -0.0109 K(o=-0.011,f=-1.8!) USER MOD Single : A 42 SER OG : rot 50:sc= 0.0311 USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 44 GLN : amide:sc= -0.202 X(o=-0.2,f=-0.31) USER MOD Single : A 45 THR OG1 : rot -75:sc= -0.498 USER MOD Single : A 46 HIS : no HD1:sc= -1.17 X(o=-1.2,f=-0.97) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN :FLIP amide:sc=-0.00827 F(o=-1.8!,f=-0.0083) USER MOD Single : A 58 ASN : amide:sc= 0.232 K(o=0.23,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 174 N LEU A 12 8.031 6.104 -1.984 1.00 0.00 N ATOM 175 CA LEU A 12 7.371 6.763 -0.828 1.00 0.00 C ATOM 176 C LEU A 12 8.229 6.578 0.432 1.00 0.00 C ATOM 177 O LEU A 12 8.957 5.611 0.560 1.00 0.00 O ATOM 178 CB LEU A 12 5.998 6.119 -0.611 1.00 0.00 C ATOM 179 CG LEU A 12 5.005 6.620 -1.674 1.00 0.00 C ATOM 180 CD1 LEU A 12 3.787 5.694 -1.703 1.00 0.00 C ATOM 181 CD2 LEU A 12 4.539 8.053 -1.356 1.00 0.00 C ATOM 0 HA LEU A 12 7.255 7.828 -1.027 1.00 0.00 H new ATOM 0 HB2 LEU A 12 6.084 5.034 -0.665 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.628 6.360 0.386 1.00 0.00 H new ATOM 0 HG LEU A 12 5.505 6.620 -2.643 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.081 6.045 -2.455 1.00 0.00 H new ATOM 0 HD12 LEU A 12 4.106 4.681 -1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.306 5.695 -0.725 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.838 8.386 -2.121 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.048 8.069 -0.383 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.401 8.720 -1.339 1.00 0.00 H new ATOM 193 N PRO A 13 8.144 7.499 1.363 1.00 0.00 N ATOM 194 CA PRO A 13 8.927 7.430 2.632 1.00 0.00 C ATOM 195 C PRO A 13 8.511 6.245 3.516 1.00 0.00 C ATOM 196 O PRO A 13 7.442 5.679 3.368 1.00 0.00 O ATOM 197 CB PRO A 13 8.628 8.776 3.323 1.00 0.00 C ATOM 198 CG PRO A 13 7.322 9.223 2.751 1.00 0.00 C ATOM 199 CD PRO A 13 7.303 8.711 1.313 1.00 0.00 C ATOM 0 HA PRO A 13 9.989 7.272 2.446 1.00 0.00 H new ATOM 0 HB2 PRO A 13 8.566 8.659 4.405 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.415 9.504 3.126 1.00 0.00 H new ATOM 0 HG2 PRO A 13 6.486 8.819 3.322 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.233 10.309 2.781 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.290 8.482 0.983 1.00 0.00 H new ATOM 0 HD3 PRO A 13 7.705 9.449 0.619 1.00 0.00 H new ATOM 207 N LYS A 14 9.358 5.866 4.432 1.00 0.00 N ATOM 208 CA LYS A 14 9.038 4.726 5.330 1.00 0.00 C ATOM 209 C LYS A 14 7.765 5.042 6.122 1.00 0.00 C ATOM 210 O LYS A 14 6.968 4.173 6.406 1.00 0.00 O ATOM 211 CB LYS A 14 10.199 4.516 6.300 1.00 0.00 C ATOM 212 CG LYS A 14 9.942 3.267 7.145 1.00 0.00 C ATOM 213 CD LYS A 14 11.153 2.998 8.042 1.00 0.00 C ATOM 214 CE LYS A 14 10.907 1.731 8.862 1.00 0.00 C ATOM 215 NZ LYS A 14 9.812 1.973 9.843 1.00 0.00 N ATOM 0 H LYS A 14 10.265 6.302 4.597 1.00 0.00 H new ATOM 0 HA LYS A 14 8.882 3.824 4.739 1.00 0.00 H new ATOM 0 HB2 LYS A 14 11.133 4.408 5.748 1.00 0.00 H new ATOM 0 HB3 LYS A 14 10.309 5.388 6.945 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.049 3.405 7.754 1.00 0.00 H new ATOM 0 HG3 LYS A 14 9.758 2.409 6.498 1.00 0.00 H new ATOM 0 HD2 LYS A 14 12.051 2.883 7.435 1.00 0.00 H new ATOM 0 HD3 LYS A 14 11.324 3.846 8.705 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.641 0.905 8.202 1.00 0.00 H new ATOM 0 HE3 LYS A 14 11.819 1.441 9.384 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 9.836 1.238 10.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 9.940 2.907 10.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.895 1.944 9.354 1.00 0.00 H new ATOM 229 N GLU A 15 7.575 6.279 6.489 1.00 0.00 N ATOM 230 CA GLU A 15 6.357 6.641 7.267 1.00 0.00 C ATOM 231 C GLU A 15 5.102 6.353 6.431 1.00 0.00 C ATOM 232 O GLU A 15 4.215 5.633 6.847 1.00 0.00 O ATOM 233 CB GLU A 15 6.406 8.131 7.595 1.00 0.00 C ATOM 234 CG GLU A 15 7.613 8.428 8.488 1.00 0.00 C ATOM 235 CD GLU A 15 7.434 7.738 9.840 1.00 0.00 C ATOM 236 OE1 GLU A 15 6.310 7.392 10.162 1.00 0.00 O ATOM 237 OE2 GLU A 15 8.424 7.568 10.532 1.00 0.00 O ATOM 0 H GLU A 15 8.208 7.052 6.285 1.00 0.00 H new ATOM 0 HA GLU A 15 6.322 6.053 8.184 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.471 8.713 6.676 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.487 8.432 8.098 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.527 8.079 8.008 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.718 9.504 8.629 1.00 0.00 H new ATOM 244 N SER A 16 5.021 6.912 5.254 1.00 0.00 N ATOM 245 CA SER A 16 3.828 6.673 4.390 1.00 0.00 C ATOM 246 C SER A 16 3.758 5.192 4.008 1.00 0.00 C ATOM 247 O SER A 16 2.703 4.585 4.006 1.00 0.00 O ATOM 248 CB SER A 16 3.943 7.521 3.127 1.00 0.00 C ATOM 249 OG SER A 16 3.968 8.897 3.487 1.00 0.00 O ATOM 0 H SER A 16 5.730 7.525 4.852 1.00 0.00 H new ATOM 0 HA SER A 16 2.924 6.947 4.934 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.849 7.259 2.580 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.102 7.322 2.463 1.00 0.00 H new ATOM 0 HG SER A 16 4.044 9.445 2.678 1.00 0.00 H new ATOM 255 N VAL A 17 4.876 4.604 3.681 1.00 0.00 N ATOM 256 CA VAL A 17 4.883 3.164 3.298 1.00 0.00 C ATOM 257 C VAL A 17 4.461 2.323 4.503 1.00 0.00 C ATOM 258 O VAL A 17 3.700 1.386 4.387 1.00 0.00 O ATOM 259 CB VAL A 17 6.290 2.760 2.858 1.00 0.00 C ATOM 260 CG1 VAL A 17 6.350 1.244 2.643 1.00 0.00 C ATOM 261 CG2 VAL A 17 6.648 3.475 1.551 1.00 0.00 C ATOM 0 H VAL A 17 5.788 5.061 3.663 1.00 0.00 H new ATOM 0 HA VAL A 17 4.188 2.999 2.475 1.00 0.00 H new ATOM 0 HB VAL A 17 7.002 3.044 3.633 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.355 0.960 2.329 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.103 0.734 3.574 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.635 0.957 1.872 1.00 0.00 H new ATOM 0 HG21 VAL A 17 7.652 3.185 1.240 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.934 3.196 0.776 1.00 0.00 H new ATOM 0 HG23 VAL A 17 6.614 4.554 1.705 1.00 0.00 H new ATOM 271 N GLN A 18 4.964 2.646 5.661 1.00 0.00 N ATOM 272 CA GLN A 18 4.601 1.863 6.873 1.00 0.00 C ATOM 273 C GLN A 18 3.079 1.827 7.020 1.00 0.00 C ATOM 274 O GLN A 18 2.500 0.803 7.326 1.00 0.00 O ATOM 275 CB GLN A 18 5.217 2.535 8.103 1.00 0.00 C ATOM 276 CG GLN A 18 4.832 1.757 9.365 1.00 0.00 C ATOM 277 CD GLN A 18 5.563 2.341 10.575 1.00 0.00 C ATOM 278 OE1 GLN A 18 5.398 3.501 10.899 1.00 0.00 O ATOM 279 NE2 GLN A 18 6.368 1.579 11.264 1.00 0.00 N ATOM 0 H GLN A 18 5.611 3.418 5.820 1.00 0.00 H new ATOM 0 HA GLN A 18 4.978 0.844 6.781 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.302 2.572 8.004 1.00 0.00 H new ATOM 0 HB3 GLN A 18 4.869 3.565 8.179 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.754 1.807 9.520 1.00 0.00 H new ATOM 0 HG3 GLN A 18 5.088 0.704 9.247 1.00 0.00 H new ATOM 0 HE21 GLN A 18 6.506 0.606 10.992 1.00 0.00 H new ATOM 0 HE22 GLN A 18 6.859 1.957 12.074 1.00 0.00 H new ATOM 288 N ILE A 19 2.425 2.934 6.817 1.00 0.00 N ATOM 289 CA ILE A 19 0.943 2.956 6.956 1.00 0.00 C ATOM 290 C ILE A 19 0.315 2.044 5.892 1.00 0.00 C ATOM 291 O ILE A 19 -0.565 1.252 6.172 1.00 0.00 O ATOM 292 CB ILE A 19 0.451 4.389 6.745 1.00 0.00 C ATOM 293 CG1 ILE A 19 0.950 5.275 7.892 1.00 0.00 C ATOM 294 CG2 ILE A 19 -1.081 4.411 6.704 1.00 0.00 C ATOM 295 CD1 ILE A 19 0.691 6.746 7.551 1.00 0.00 C ATOM 0 H ILE A 19 2.851 3.825 6.561 1.00 0.00 H new ATOM 0 HA ILE A 19 0.659 2.604 7.948 1.00 0.00 H new ATOM 0 HB ILE A 19 0.839 4.768 5.799 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.440 5.010 8.818 1.00 0.00 H new ATOM 0 HG13 ILE A 19 2.015 5.111 8.056 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.426 5.434 6.554 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -1.432 3.785 5.884 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -1.476 4.030 7.646 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.046 7.376 8.366 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.221 7.006 6.635 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.378 6.904 7.409 1.00 0.00 H new ATOM 307 N LEU A 20 0.762 2.157 4.672 1.00 0.00 N ATOM 308 CA LEU A 20 0.201 1.312 3.578 1.00 0.00 C ATOM 309 C LEU A 20 0.558 -0.159 3.815 1.00 0.00 C ATOM 310 O LEU A 20 -0.250 -1.048 3.621 1.00 0.00 O ATOM 311 CB LEU A 20 0.789 1.774 2.246 1.00 0.00 C ATOM 312 CG LEU A 20 0.257 3.172 1.891 1.00 0.00 C ATOM 313 CD1 LEU A 20 1.028 3.711 0.679 1.00 0.00 C ATOM 314 CD2 LEU A 20 -1.253 3.116 1.569 1.00 0.00 C ATOM 0 H LEU A 20 1.497 2.803 4.383 1.00 0.00 H new ATOM 0 HA LEU A 20 -0.884 1.412 3.561 1.00 0.00 H new ATOM 0 HB2 LEU A 20 1.877 1.795 2.308 1.00 0.00 H new ATOM 0 HB3 LEU A 20 0.528 1.066 1.459 1.00 0.00 H new ATOM 0 HG LEU A 20 0.400 3.834 2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.655 4.703 0.422 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.089 3.774 0.921 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.888 3.040 -0.169 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.609 4.116 1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.420 2.450 0.722 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.796 2.742 2.437 1.00 0.00 H new ATOM 326 N ARG A 21 1.765 -0.417 4.222 1.00 0.00 N ATOM 327 CA ARG A 21 2.195 -1.821 4.467 1.00 0.00 C ATOM 328 C ARG A 21 1.369 -2.417 5.609 1.00 0.00 C ATOM 329 O ARG A 21 0.968 -3.561 5.568 1.00 0.00 O ATOM 330 CB ARG A 21 3.676 -1.834 4.840 1.00 0.00 C ATOM 331 CG ARG A 21 4.154 -3.279 5.001 1.00 0.00 C ATOM 332 CD ARG A 21 5.652 -3.291 5.321 1.00 0.00 C ATOM 333 NE ARG A 21 5.889 -2.638 6.641 1.00 0.00 N ATOM 334 CZ ARG A 21 5.816 -3.332 7.748 1.00 0.00 C ATOM 335 NH1 ARG A 21 5.529 -4.605 7.710 1.00 0.00 N ATOM 336 NH2 ARG A 21 6.028 -2.750 8.896 1.00 0.00 N ATOM 0 H ARG A 21 2.480 0.289 4.398 1.00 0.00 H new ATOM 0 HA ARG A 21 2.041 -2.415 3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.260 -1.331 4.069 1.00 0.00 H new ATOM 0 HB3 ARG A 21 3.832 -1.283 5.768 1.00 0.00 H new ATOM 0 HG2 ARG A 21 3.597 -3.770 5.799 1.00 0.00 H new ATOM 0 HG3 ARG A 21 3.963 -3.840 4.086 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.021 -4.316 5.340 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.205 -2.767 4.541 1.00 0.00 H new ATOM 0 HE ARG A 21 6.110 -1.643 6.681 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.360 -5.063 6.814 1.00 0.00 H new ATOM 0 HH12 ARG A 21 5.473 -5.141 8.576 1.00 0.00 H new ATOM 0 HH21 ARG A 21 6.250 -1.755 8.930 1.00 0.00 H new ATOM 0 HH22 ARG A 21 5.971 -3.290 9.760 1.00 0.00 H new ATOM 350 N ASP A 22 1.126 -1.652 6.635 1.00 0.00 N ATOM 351 CA ASP A 22 0.336 -2.172 7.786 1.00 0.00 C ATOM 352 C ASP A 22 -1.049 -2.618 7.306 1.00 0.00 C ATOM 353 O ASP A 22 -1.512 -3.696 7.622 1.00 0.00 O ATOM 354 CB ASP A 22 0.180 -1.059 8.817 1.00 0.00 C ATOM 355 CG ASP A 22 -0.657 -1.558 9.995 1.00 0.00 C ATOM 356 OD1 ASP A 22 -0.266 -2.542 10.601 1.00 0.00 O ATOM 357 OD2 ASP A 22 -1.675 -0.945 10.271 1.00 0.00 O ATOM 0 H ASP A 22 1.441 -0.686 6.727 1.00 0.00 H new ATOM 0 HA ASP A 22 0.851 -3.024 8.229 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.160 -0.735 9.167 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.298 -0.192 8.361 1.00 0.00 H new ATOM 362 N TRP A 23 -1.715 -1.795 6.545 1.00 0.00 N ATOM 363 CA TRP A 23 -3.067 -2.170 6.046 1.00 0.00 C ATOM 364 C TRP A 23 -2.948 -3.391 5.132 1.00 0.00 C ATOM 365 O TRP A 23 -3.705 -4.337 5.232 1.00 0.00 O ATOM 366 CB TRP A 23 -3.651 -1.001 5.257 1.00 0.00 C ATOM 367 CG TRP A 23 -5.017 -1.360 4.767 1.00 0.00 C ATOM 368 CD1 TRP A 23 -6.156 -1.232 5.485 1.00 0.00 C ATOM 369 CD2 TRP A 23 -5.409 -1.893 3.469 1.00 0.00 C ATOM 370 NE1 TRP A 23 -7.221 -1.657 4.714 1.00 0.00 N ATOM 371 CE2 TRP A 23 -6.812 -2.075 3.462 1.00 0.00 C ATOM 372 CE3 TRP A 23 -4.692 -2.237 2.308 1.00 0.00 C ATOM 373 CZ2 TRP A 23 -7.481 -2.576 2.345 1.00 0.00 C ATOM 374 CZ3 TRP A 23 -5.362 -2.743 1.181 1.00 0.00 C ATOM 375 CH2 TRP A 23 -6.753 -2.913 1.201 1.00 0.00 C ATOM 0 H TRP A 23 -1.381 -0.878 6.247 1.00 0.00 H new ATOM 0 HA TRP A 23 -3.718 -2.407 6.887 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -3.701 -0.113 5.887 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -3.004 -0.758 4.414 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -6.222 -0.858 6.496 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -8.191 -1.662 5.030 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.620 -2.111 2.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.553 -2.702 2.364 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.802 -3.002 0.295 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.262 -3.304 0.333 1.00 0.00 H new ATOM 386 N LEU A 24 -1.999 -3.374 4.239 1.00 0.00 N ATOM 387 CA LEU A 24 -1.822 -4.530 3.314 1.00 0.00 C ATOM 388 C LEU A 24 -1.450 -5.773 4.125 1.00 0.00 C ATOM 389 O LEU A 24 -1.908 -6.867 3.857 1.00 0.00 O ATOM 390 CB LEU A 24 -0.704 -4.214 2.315 1.00 0.00 C ATOM 391 CG LEU A 24 -0.498 -5.395 1.351 1.00 0.00 C ATOM 392 CD1 LEU A 24 -1.790 -5.669 0.560 1.00 0.00 C ATOM 393 CD2 LEU A 24 0.645 -5.062 0.381 1.00 0.00 C ATOM 0 H LEU A 24 -1.337 -2.609 4.109 1.00 0.00 H new ATOM 0 HA LEU A 24 -2.750 -4.714 2.772 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.954 -3.315 1.751 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.223 -4.007 2.850 1.00 0.00 H new ATOM 0 HG LEU A 24 -0.245 -6.287 1.925 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.630 -6.507 -0.118 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.596 -5.911 1.253 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.059 -4.783 -0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.795 -5.896 -0.305 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.391 -4.167 -0.187 1.00 0.00 H new ATOM 0 HD23 LEU A 24 1.561 -4.886 0.945 1.00 0.00 H new ATOM 405 N TYR A 25 -0.602 -5.613 5.102 1.00 0.00 N ATOM 406 CA TYR A 25 -0.174 -6.775 5.925 1.00 0.00 C ATOM 407 C TYR A 25 -1.397 -7.407 6.594 1.00 0.00 C ATOM 408 O TYR A 25 -1.559 -8.611 6.612 1.00 0.00 O ATOM 409 CB TYR A 25 0.796 -6.290 6.999 1.00 0.00 C ATOM 410 CG TYR A 25 1.215 -7.453 7.861 1.00 0.00 C ATOM 411 CD1 TYR A 25 0.465 -7.793 8.992 1.00 0.00 C ATOM 412 CD2 TYR A 25 2.359 -8.187 7.531 1.00 0.00 C ATOM 413 CE1 TYR A 25 0.856 -8.872 9.794 1.00 0.00 C ATOM 414 CE2 TYR A 25 2.752 -9.266 8.333 1.00 0.00 C ATOM 415 CZ TYR A 25 2.000 -9.609 9.464 1.00 0.00 C ATOM 416 OH TYR A 25 2.385 -10.674 10.252 1.00 0.00 O ATOM 0 H TYR A 25 -0.185 -4.720 5.366 1.00 0.00 H new ATOM 0 HA TYR A 25 0.313 -7.516 5.291 1.00 0.00 H new ATOM 0 HB2 TYR A 25 1.671 -5.834 6.535 1.00 0.00 H new ATOM 0 HB3 TYR A 25 0.323 -5.522 7.611 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -0.416 -7.223 9.247 1.00 0.00 H new ATOM 0 HD2 TYR A 25 2.939 -7.922 6.659 1.00 0.00 H new ATOM 0 HE1 TYR A 25 0.276 -9.136 10.666 1.00 0.00 H new ATOM 0 HE2 TYR A 25 3.635 -9.834 8.079 1.00 0.00 H new ATOM 0 HH TYR A 25 3.198 -11.077 9.882 1.00 0.00 H new ATOM 426 N GLU A 26 -2.256 -6.599 7.146 1.00 0.00 N ATOM 427 CA GLU A 26 -3.467 -7.141 7.819 1.00 0.00 C ATOM 428 C GLU A 26 -4.348 -7.863 6.795 1.00 0.00 C ATOM 429 O GLU A 26 -4.931 -8.891 7.084 1.00 0.00 O ATOM 430 CB GLU A 26 -4.249 -5.986 8.442 1.00 0.00 C ATOM 431 CG GLU A 26 -3.457 -5.409 9.615 1.00 0.00 C ATOM 432 CD GLU A 26 -4.180 -4.178 10.166 1.00 0.00 C ATOM 433 OE1 GLU A 26 -5.246 -3.866 9.661 1.00 0.00 O ATOM 434 OE2 GLU A 26 -3.656 -3.569 11.083 1.00 0.00 O ATOM 0 H GLU A 26 -2.171 -5.583 7.160 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.170 -7.847 8.595 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.431 -5.212 7.696 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -5.223 -6.335 8.784 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.348 -6.160 10.398 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -2.452 -5.138 9.291 1.00 0.00 H new ATOM 441 N HIS A 27 -4.441 -7.330 5.603 1.00 0.00 N ATOM 442 CA HIS A 27 -5.275 -7.965 4.536 1.00 0.00 C ATOM 443 C HIS A 27 -4.386 -8.288 3.333 1.00 0.00 C ATOM 444 O HIS A 27 -4.651 -7.882 2.218 1.00 0.00 O ATOM 445 CB HIS A 27 -6.392 -7.000 4.131 1.00 0.00 C ATOM 446 CG HIS A 27 -7.299 -6.763 5.313 1.00 0.00 C ATOM 447 ND1 HIS A 27 -8.175 -7.731 5.782 1.00 0.00 N ATOM 448 CD2 HIS A 27 -7.473 -5.674 6.133 1.00 0.00 C ATOM 449 CE1 HIS A 27 -8.829 -7.211 6.836 1.00 0.00 C ATOM 450 NE2 HIS A 27 -8.441 -5.960 7.094 1.00 0.00 N ATOM 0 H HIS A 27 -3.969 -6.471 5.320 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.722 -8.888 4.905 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.967 -6.056 3.789 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.961 -7.413 3.298 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -6.940 -4.738 6.046 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.578 -7.742 7.405 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -8.780 -5.346 7.835 1.00 0.00 H new ATOM 458 N ARG A 28 -3.324 -9.021 3.560 1.00 0.00 N ATOM 459 CA ARG A 28 -2.402 -9.387 2.450 1.00 0.00 C ATOM 460 C ARG A 28 -3.140 -10.279 1.446 1.00 0.00 C ATOM 461 O ARG A 28 -2.981 -10.154 0.246 1.00 0.00 O ATOM 462 CB ARG A 28 -1.188 -10.135 3.035 1.00 0.00 C ATOM 463 CG ARG A 28 -1.618 -11.518 3.553 1.00 0.00 C ATOM 464 CD ARG A 28 -0.453 -12.184 4.289 1.00 0.00 C ATOM 465 NE ARG A 28 -0.178 -11.445 5.553 1.00 0.00 N ATOM 466 CZ ARG A 28 0.819 -11.797 6.322 1.00 0.00 C ATOM 467 NH1 ARG A 28 1.578 -12.804 5.994 1.00 0.00 N ATOM 468 NH2 ARG A 28 1.052 -11.138 7.424 1.00 0.00 N ATOM 0 H ARG A 28 -3.058 -9.383 4.476 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.059 -8.489 1.936 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.418 -10.247 2.272 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.750 -9.554 3.847 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.472 -11.416 4.223 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -1.939 -12.144 2.721 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -0.694 -13.224 4.508 1.00 0.00 H new ATOM 0 HD3 ARG A 28 0.435 -12.189 3.657 1.00 0.00 H new ATOM 0 HE ARG A 28 -0.771 -10.659 5.820 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.395 -13.321 5.134 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.355 -13.075 6.597 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.457 -10.351 7.683 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.829 -11.410 8.026 1.00 0.00 H new ATOM 482 N TYR A 29 -3.941 -11.185 1.933 1.00 0.00 N ATOM 483 CA TYR A 29 -4.687 -12.099 1.024 1.00 0.00 C ATOM 484 C TYR A 29 -5.805 -11.337 0.308 1.00 0.00 C ATOM 485 O TYR A 29 -5.694 -10.994 -0.854 1.00 0.00 O ATOM 486 CB TYR A 29 -5.294 -13.242 1.850 1.00 0.00 C ATOM 487 CG TYR A 29 -4.263 -14.320 2.083 1.00 0.00 C ATOM 488 CD1 TYR A 29 -4.124 -15.357 1.156 1.00 0.00 C ATOM 489 CD2 TYR A 29 -3.450 -14.282 3.220 1.00 0.00 C ATOM 490 CE1 TYR A 29 -3.171 -16.357 1.363 1.00 0.00 C ATOM 491 CE2 TYR A 29 -2.497 -15.283 3.428 1.00 0.00 C ATOM 492 CZ TYR A 29 -2.356 -16.322 2.500 1.00 0.00 C ATOM 493 OH TYR A 29 -1.416 -17.308 2.704 1.00 0.00 O ATOM 0 H TYR A 29 -4.112 -11.332 2.928 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.002 -12.501 0.278 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -5.653 -12.859 2.805 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -6.156 -13.659 1.329 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.754 -15.385 0.279 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -3.558 -13.481 3.936 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -3.063 -17.157 0.646 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.868 -15.255 4.306 1.00 0.00 H new ATOM 0 HH TYR A 29 -0.935 -17.133 3.540 1.00 0.00 H new ATOM 503 N ASN A 30 -6.888 -11.089 0.984 1.00 0.00 N ATOM 504 CA ASN A 30 -8.010 -10.374 0.330 1.00 0.00 C ATOM 505 C ASN A 30 -7.674 -8.885 0.243 1.00 0.00 C ATOM 506 O ASN A 30 -7.912 -8.122 1.160 1.00 0.00 O ATOM 507 CB ASN A 30 -9.281 -10.580 1.152 1.00 0.00 C ATOM 508 CG ASN A 30 -10.478 -9.972 0.418 1.00 0.00 C ATOM 509 OD1 ASN A 30 -10.344 -8.985 -0.278 1.00 0.00 O ATOM 510 ND2 ASN A 30 -11.655 -10.526 0.542 1.00 0.00 N ATOM 0 H ASN A 30 -7.043 -11.350 1.958 1.00 0.00 H new ATOM 0 HA ASN A 30 -8.168 -10.763 -0.676 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -9.448 -11.644 1.320 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.170 -10.116 2.132 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.459 -10.130 0.055 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -11.770 -11.355 1.126 1.00 0.00 H new ATOM 517 N ALA A 31 -7.111 -8.470 -0.863 1.00 0.00 N ATOM 518 CA ALA A 31 -6.744 -7.038 -1.040 1.00 0.00 C ATOM 519 C ALA A 31 -7.926 -6.281 -1.643 1.00 0.00 C ATOM 520 O ALA A 31 -8.612 -5.541 -0.965 1.00 0.00 O ATOM 521 CB ALA A 31 -5.553 -6.950 -1.992 1.00 0.00 C ATOM 0 H ALA A 31 -6.889 -9.070 -1.657 1.00 0.00 H new ATOM 0 HA ALA A 31 -6.486 -6.600 -0.076 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.274 -5.905 -2.130 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -4.710 -7.498 -1.572 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.824 -7.384 -2.955 1.00 0.00 H new ATOM 527 N TYR A 32 -8.160 -6.468 -2.921 1.00 0.00 N ATOM 528 CA TYR A 32 -9.292 -5.769 -3.608 1.00 0.00 C ATOM 529 C TYR A 32 -9.413 -4.329 -3.088 1.00 0.00 C ATOM 530 O TYR A 32 -10.294 -4.018 -2.309 1.00 0.00 O ATOM 531 CB TYR A 32 -10.599 -6.529 -3.351 1.00 0.00 C ATOM 532 CG TYR A 32 -10.605 -7.799 -4.175 1.00 0.00 C ATOM 533 CD1 TYR A 32 -11.096 -7.781 -5.487 1.00 0.00 C ATOM 534 CD2 TYR A 32 -10.112 -8.990 -3.629 1.00 0.00 C ATOM 535 CE1 TYR A 32 -11.093 -8.955 -6.252 1.00 0.00 C ATOM 536 CE2 TYR A 32 -10.110 -10.163 -4.394 1.00 0.00 C ATOM 537 CZ TYR A 32 -10.600 -10.146 -5.706 1.00 0.00 C ATOM 538 OH TYR A 32 -10.598 -11.302 -6.459 1.00 0.00 O ATOM 0 H TYR A 32 -7.609 -7.081 -3.522 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.098 -5.741 -4.680 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -10.693 -6.768 -2.292 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -11.454 -5.906 -3.614 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -11.477 -6.863 -5.909 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -9.733 -9.004 -2.618 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -11.471 -8.941 -7.263 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -9.730 -11.082 -3.972 1.00 0.00 H new ATOM 0 HH TYR A 32 -10.222 -12.036 -5.930 1.00 0.00 H new ATOM 548 N PRO A 33 -8.527 -3.459 -3.507 1.00 0.00 N ATOM 549 CA PRO A 33 -8.532 -2.037 -3.063 1.00 0.00 C ATOM 550 C PRO A 33 -9.603 -1.220 -3.797 1.00 0.00 C ATOM 551 O PRO A 33 -9.441 -0.836 -4.939 1.00 0.00 O ATOM 552 CB PRO A 33 -7.116 -1.555 -3.405 1.00 0.00 C ATOM 553 CG PRO A 33 -6.683 -2.396 -4.568 1.00 0.00 C ATOM 554 CD PRO A 33 -7.430 -3.735 -4.451 1.00 0.00 C ATOM 0 HA PRO A 33 -8.773 -1.923 -2.006 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -7.112 -0.496 -3.662 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -6.442 -1.679 -2.557 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -6.919 -1.903 -5.511 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -5.604 -2.552 -4.552 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -7.811 -4.064 -5.418 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -6.776 -4.524 -4.081 1.00 0.00 H new ATOM 562 N SER A 34 -10.708 -0.973 -3.147 1.00 0.00 N ATOM 563 CA SER A 34 -11.807 -0.209 -3.794 1.00 0.00 C ATOM 564 C SER A 34 -11.518 1.295 -3.756 1.00 0.00 C ATOM 565 O SER A 34 -10.609 1.749 -3.090 1.00 0.00 O ATOM 566 CB SER A 34 -13.115 -0.492 -3.058 1.00 0.00 C ATOM 567 OG SER A 34 -13.202 0.350 -1.917 1.00 0.00 O ATOM 0 H SER A 34 -10.895 -1.271 -2.190 1.00 0.00 H new ATOM 0 HA SER A 34 -11.886 -0.521 -4.835 1.00 0.00 H new ATOM 0 HB2 SER A 34 -13.963 -0.317 -3.719 1.00 0.00 H new ATOM 0 HB3 SER A 34 -13.157 -1.539 -2.756 1.00 0.00 H new ATOM 0 HG SER A 34 -14.041 0.173 -1.443 1.00 0.00 H new ATOM 573 N GLU A 35 -12.297 2.065 -4.473 1.00 0.00 N ATOM 574 CA GLU A 35 -12.100 3.543 -4.499 1.00 0.00 C ATOM 575 C GLU A 35 -12.260 4.112 -3.083 1.00 0.00 C ATOM 576 O GLU A 35 -11.551 5.012 -2.678 1.00 0.00 O ATOM 577 CB GLU A 35 -13.155 4.158 -5.418 1.00 0.00 C ATOM 578 CG GLU A 35 -12.880 3.733 -6.861 1.00 0.00 C ATOM 579 CD GLU A 35 -13.983 4.274 -7.773 1.00 0.00 C ATOM 580 OE1 GLU A 35 -14.862 4.955 -7.268 1.00 0.00 O ATOM 581 OE2 GLU A 35 -13.931 3.996 -8.961 1.00 0.00 O ATOM 0 H GLU A 35 -13.069 1.727 -5.047 1.00 0.00 H new ATOM 0 HA GLU A 35 -11.100 3.778 -4.865 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -14.151 3.834 -5.115 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -13.135 5.245 -5.337 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -11.910 4.110 -7.183 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -12.838 2.646 -6.929 1.00 0.00 H new ATOM 588 N GLN A 36 -13.196 3.598 -2.332 1.00 0.00 N ATOM 589 CA GLN A 36 -13.411 4.105 -0.945 1.00 0.00 C ATOM 590 C GLN A 36 -12.259 3.651 -0.038 1.00 0.00 C ATOM 591 O GLN A 36 -11.798 4.386 0.812 1.00 0.00 O ATOM 592 CB GLN A 36 -14.727 3.551 -0.409 1.00 0.00 C ATOM 593 CG GLN A 36 -14.976 4.109 0.992 1.00 0.00 C ATOM 594 CD GLN A 36 -16.377 3.714 1.458 1.00 0.00 C ATOM 595 OE1 GLN A 36 -17.197 3.287 0.669 1.00 0.00 O ATOM 596 NE2 GLN A 36 -16.690 3.849 2.715 1.00 0.00 N ATOM 0 H GLN A 36 -13.823 2.847 -2.620 1.00 0.00 H new ATOM 0 HA GLN A 36 -13.446 5.194 -0.959 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -15.547 3.824 -1.073 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -14.691 2.462 -0.378 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -14.229 3.724 1.686 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -14.876 5.194 0.985 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -16.001 4.207 3.376 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -17.624 3.596 3.038 1.00 0.00 H new ATOM 605 N GLU A 37 -11.805 2.438 -0.203 1.00 0.00 N ATOM 606 CA GLU A 37 -10.694 1.931 0.657 1.00 0.00 C ATOM 607 C GLU A 37 -9.432 2.768 0.434 1.00 0.00 C ATOM 608 O GLU A 37 -8.812 3.238 1.368 1.00 0.00 O ATOM 609 CB GLU A 37 -10.404 0.476 0.295 1.00 0.00 C ATOM 610 CG GLU A 37 -11.564 -0.412 0.747 1.00 0.00 C ATOM 611 CD GLU A 37 -11.284 -1.859 0.337 1.00 0.00 C ATOM 612 OE1 GLU A 37 -10.249 -2.097 -0.263 1.00 0.00 O ATOM 613 OE2 GLU A 37 -12.107 -2.707 0.633 1.00 0.00 O ATOM 0 H GLU A 37 -12.154 1.775 -0.895 1.00 0.00 H new ATOM 0 HA GLU A 37 -10.989 2.004 1.704 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -10.260 0.381 -0.781 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -9.479 0.151 0.770 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -11.688 -0.346 1.828 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -12.496 -0.069 0.298 1.00 0.00 H new ATOM 620 N LYS A 38 -9.045 2.954 -0.794 1.00 0.00 N ATOM 621 CA LYS A 38 -7.824 3.755 -1.078 1.00 0.00 C ATOM 622 C LYS A 38 -8.062 5.208 -0.667 1.00 0.00 C ATOM 623 O LYS A 38 -7.154 5.915 -0.281 1.00 0.00 O ATOM 624 CB LYS A 38 -7.513 3.675 -2.573 1.00 0.00 C ATOM 625 CG LYS A 38 -8.637 4.340 -3.381 1.00 0.00 C ATOM 626 CD LYS A 38 -8.322 4.262 -4.882 1.00 0.00 C ATOM 627 CE LYS A 38 -8.410 2.814 -5.377 1.00 0.00 C ATOM 628 NZ LYS A 38 -8.572 2.809 -6.859 1.00 0.00 N ATOM 0 H LYS A 38 -9.523 2.585 -1.616 1.00 0.00 H new ATOM 0 HA LYS A 38 -6.979 3.362 -0.512 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.563 4.168 -2.782 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.405 2.633 -2.875 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.586 3.846 -3.174 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -8.747 5.381 -3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -9.022 4.886 -5.439 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.324 4.656 -5.071 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.510 2.266 -5.096 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.252 2.307 -4.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.391 2.223 -7.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -8.723 3.782 -7.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.715 2.419 -7.301 1.00 0.00 H new ATOM 642 N ALA A 39 -9.278 5.661 -0.762 1.00 0.00 N ATOM 643 CA ALA A 39 -9.579 7.069 -0.391 1.00 0.00 C ATOM 644 C ALA A 39 -9.224 7.293 1.076 1.00 0.00 C ATOM 645 O ALA A 39 -8.598 8.269 1.437 1.00 0.00 O ATOM 646 CB ALA A 39 -11.069 7.331 -0.597 1.00 0.00 C ATOM 0 H ALA A 39 -10.079 5.116 -1.081 1.00 0.00 H new ATOM 0 HA ALA A 39 -8.995 7.747 -1.014 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -11.298 8.362 -0.327 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -11.327 7.164 -1.643 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -11.648 6.654 0.032 1.00 0.00 H new ATOM 652 N LEU A 40 -9.627 6.397 1.928 1.00 0.00 N ATOM 653 CA LEU A 40 -9.320 6.560 3.374 1.00 0.00 C ATOM 654 C LEU A 40 -7.807 6.510 3.595 1.00 0.00 C ATOM 655 O LEU A 40 -7.243 7.325 4.298 1.00 0.00 O ATOM 656 CB LEU A 40 -9.991 5.421 4.146 1.00 0.00 C ATOM 657 CG LEU A 40 -9.672 5.528 5.664 1.00 0.00 C ATOM 658 CD1 LEU A 40 -10.925 5.209 6.490 1.00 0.00 C ATOM 659 CD2 LEU A 40 -8.557 4.536 6.050 1.00 0.00 C ATOM 0 H LEU A 40 -10.156 5.559 1.687 1.00 0.00 H new ATOM 0 HA LEU A 40 -9.694 7.522 3.725 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -11.070 5.456 3.992 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -9.645 4.461 3.763 1.00 0.00 H new ATOM 0 HG LEU A 40 -9.342 6.546 5.871 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -10.690 5.287 7.552 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -11.715 5.917 6.240 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -11.261 4.196 6.266 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -8.345 4.623 7.116 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -8.881 3.520 5.826 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -7.655 4.763 5.481 1.00 0.00 H new ATOM 671 N LEU A 41 -7.151 5.555 2.999 1.00 0.00 N ATOM 672 CA LEU A 41 -5.674 5.439 3.167 1.00 0.00 C ATOM 673 C LEU A 41 -4.995 6.639 2.507 1.00 0.00 C ATOM 674 O LEU A 41 -4.002 7.151 2.986 1.00 0.00 O ATOM 675 CB LEU A 41 -5.195 4.140 2.516 1.00 0.00 C ATOM 676 CG LEU A 41 -5.740 2.930 3.295 1.00 0.00 C ATOM 677 CD1 LEU A 41 -5.451 1.648 2.504 1.00 0.00 C ATOM 678 CD2 LEU A 41 -5.085 2.835 4.690 1.00 0.00 C ATOM 0 H LEU A 41 -7.575 4.846 2.400 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.419 5.424 4.227 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -5.531 4.097 1.480 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.105 4.112 2.499 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.815 3.053 3.427 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.835 0.788 3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -5.937 1.704 1.530 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.375 1.540 2.367 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.486 1.972 5.222 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -4.006 2.724 4.579 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -5.300 3.742 5.255 1.00 0.00 H new ATOM 690 N SER A 42 -5.524 7.087 1.405 1.00 0.00 N ATOM 691 CA SER A 42 -4.919 8.250 0.701 1.00 0.00 C ATOM 692 C SER A 42 -4.920 9.464 1.632 1.00 0.00 C ATOM 693 O SER A 42 -3.957 10.198 1.712 1.00 0.00 O ATOM 694 CB SER A 42 -5.744 8.561 -0.543 1.00 0.00 C ATOM 695 OG SER A 42 -5.155 9.650 -1.239 1.00 0.00 O ATOM 0 H SER A 42 -6.354 6.696 0.959 1.00 0.00 H new ATOM 0 HA SER A 42 -3.894 8.017 0.414 1.00 0.00 H new ATOM 0 HB2 SER A 42 -5.792 7.685 -1.190 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.768 8.806 -0.262 1.00 0.00 H new ATOM 0 HG SER A 42 -4.199 9.478 -1.367 1.00 0.00 H new ATOM 701 N GLN A 43 -5.995 9.679 2.339 1.00 0.00 N ATOM 702 CA GLN A 43 -6.057 10.842 3.266 1.00 0.00 C ATOM 703 C GLN A 43 -5.029 10.651 4.385 1.00 0.00 C ATOM 704 O GLN A 43 -4.389 11.586 4.825 1.00 0.00 O ATOM 705 CB GLN A 43 -7.457 10.931 3.870 1.00 0.00 C ATOM 706 CG GLN A 43 -8.461 11.326 2.785 1.00 0.00 C ATOM 707 CD GLN A 43 -9.869 11.367 3.381 1.00 0.00 C ATOM 708 OE1 GLN A 43 -10.048 11.159 4.566 1.00 0.00 O ATOM 709 NE2 GLN A 43 -10.885 11.635 2.605 1.00 0.00 N ATOM 0 H GLN A 43 -6.833 9.099 2.314 1.00 0.00 H new ATOM 0 HA GLN A 43 -5.836 11.760 2.721 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.737 9.972 4.307 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -7.470 11.665 4.676 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -8.201 12.301 2.372 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.424 10.611 1.963 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -10.736 11.810 1.611 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -11.828 11.670 2.993 1.00 0.00 H new ATOM 718 N GLN A 44 -4.869 9.443 4.848 1.00 0.00 N ATOM 719 CA GLN A 44 -3.885 9.179 5.936 1.00 0.00 C ATOM 720 C GLN A 44 -2.469 9.465 5.430 1.00 0.00 C ATOM 721 O GLN A 44 -1.642 10.015 6.133 1.00 0.00 O ATOM 722 CB GLN A 44 -3.983 7.711 6.349 1.00 0.00 C ATOM 723 CG GLN A 44 -5.343 7.438 6.994 1.00 0.00 C ATOM 724 CD GLN A 44 -5.440 8.185 8.324 1.00 0.00 C ATOM 725 OE1 GLN A 44 -4.582 8.049 9.173 1.00 0.00 O ATOM 726 NE2 GLN A 44 -6.455 8.974 8.544 1.00 0.00 N ATOM 0 H GLN A 44 -5.379 8.623 4.519 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.102 9.823 6.789 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -3.849 7.070 5.478 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.184 7.468 7.049 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -6.144 7.757 6.327 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -5.471 6.368 7.156 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -7.176 9.089 7.831 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.528 9.476 9.429 1.00 0.00 H new ATOM 735 N THR A 45 -2.181 9.090 4.214 1.00 0.00 N ATOM 736 CA THR A 45 -0.821 9.330 3.649 1.00 0.00 C ATOM 737 C THR A 45 -0.847 10.631 2.847 1.00 0.00 C ATOM 738 O THR A 45 0.168 11.104 2.376 1.00 0.00 O ATOM 739 CB THR A 45 -0.443 8.163 2.732 1.00 0.00 C ATOM 740 OG1 THR A 45 -1.240 8.211 1.558 1.00 0.00 O ATOM 741 CG2 THR A 45 -0.690 6.839 3.461 1.00 0.00 C ATOM 0 H THR A 45 -2.833 8.625 3.583 1.00 0.00 H new ATOM 0 HA THR A 45 -0.087 9.407 4.451 1.00 0.00 H new ATOM 0 HB THR A 45 0.611 8.238 2.463 1.00 0.00 H new ATOM 0 HG1 THR A 45 -2.147 7.903 1.765 1.00 0.00 H new ATOM 0 HG21 THR A 45 -0.421 6.009 2.808 1.00 0.00 H new ATOM 0 HG22 THR A 45 -0.082 6.802 4.365 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.744 6.763 3.730 1.00 0.00 H new ATOM 749 N HIS A 46 -2.010 11.211 2.696 1.00 0.00 N ATOM 750 CA HIS A 46 -2.135 12.486 1.930 1.00 0.00 C ATOM 751 C HIS A 46 -1.585 12.292 0.509 1.00 0.00 C ATOM 752 O HIS A 46 -1.200 13.236 -0.155 1.00 0.00 O ATOM 753 CB HIS A 46 -1.361 13.599 2.649 1.00 0.00 C ATOM 754 CG HIS A 46 -1.546 14.894 1.911 1.00 0.00 C ATOM 755 ND1 HIS A 46 -2.774 15.531 1.838 1.00 0.00 N ATOM 756 CD2 HIS A 46 -0.670 15.685 1.213 1.00 0.00 C ATOM 757 CE1 HIS A 46 -2.606 16.653 1.117 1.00 0.00 C ATOM 758 NE2 HIS A 46 -1.340 16.796 0.711 1.00 0.00 N ATOM 0 H HIS A 46 -2.886 10.852 3.075 1.00 0.00 H new ATOM 0 HA HIS A 46 -3.186 12.769 1.867 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -1.715 13.699 3.675 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -0.302 13.345 2.701 1.00 0.00 H new ATOM 0 HD2 HIS A 46 0.381 15.477 1.074 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -3.397 17.353 0.893 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -0.950 17.556 0.153 1.00 0.00 H new ATOM 766 N LEU A 47 -1.547 11.071 0.041 1.00 0.00 N ATOM 767 CA LEU A 47 -1.024 10.801 -1.332 1.00 0.00 C ATOM 768 C LEU A 47 -2.154 10.899 -2.360 1.00 0.00 C ATOM 769 O LEU A 47 -3.320 10.956 -2.022 1.00 0.00 O ATOM 770 CB LEU A 47 -0.428 9.396 -1.375 1.00 0.00 C ATOM 771 CG LEU A 47 0.742 9.298 -0.391 1.00 0.00 C ATOM 772 CD1 LEU A 47 1.232 7.847 -0.336 1.00 0.00 C ATOM 773 CD2 LEU A 47 1.896 10.217 -0.832 1.00 0.00 C ATOM 0 H LEU A 47 -1.857 10.245 0.553 1.00 0.00 H new ATOM 0 HA LEU A 47 -0.260 11.540 -1.572 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -1.191 8.660 -1.122 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -0.086 9.167 -2.384 1.00 0.00 H new ATOM 0 HG LEU A 47 0.404 9.614 0.596 1.00 0.00 H new ATOM 0 HD11 LEU A 47 2.065 7.771 0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 47 0.419 7.201 -0.004 1.00 0.00 H new ATOM 0 HD13 LEU A 47 1.561 7.536 -1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.719 10.135 -0.122 1.00 0.00 H new ATOM 0 HD22 LEU A 47 2.241 9.919 -1.822 1.00 0.00 H new ATOM 0 HD23 LEU A 47 1.547 11.249 -0.865 1.00 0.00 H new ATOM 785 N SER A 48 -1.808 10.927 -3.619 1.00 0.00 N ATOM 786 CA SER A 48 -2.843 11.031 -4.681 1.00 0.00 C ATOM 787 C SER A 48 -3.551 9.686 -4.878 1.00 0.00 C ATOM 788 O SER A 48 -3.005 8.633 -4.611 1.00 0.00 O ATOM 789 CB SER A 48 -2.169 11.452 -5.987 1.00 0.00 C ATOM 790 OG SER A 48 -1.596 10.311 -6.612 1.00 0.00 O ATOM 0 H SER A 48 -0.847 10.882 -3.957 1.00 0.00 H new ATOM 0 HA SER A 48 -3.587 11.771 -4.385 1.00 0.00 H new ATOM 0 HB2 SER A 48 -2.897 11.917 -6.651 1.00 0.00 H new ATOM 0 HB3 SER A 48 -1.398 12.197 -5.788 1.00 0.00 H new ATOM 0 HG SER A 48 -1.165 10.579 -7.450 1.00 0.00 H new ATOM 796 N THR A 49 -4.765 9.719 -5.359 1.00 0.00 N ATOM 797 CA THR A 49 -5.521 8.457 -5.595 1.00 0.00 C ATOM 798 C THR A 49 -4.791 7.626 -6.648 1.00 0.00 C ATOM 799 O THR A 49 -4.637 6.427 -6.522 1.00 0.00 O ATOM 800 CB THR A 49 -6.918 8.807 -6.105 1.00 0.00 C ATOM 801 OG1 THR A 49 -7.490 9.798 -5.264 1.00 0.00 O ATOM 802 CG2 THR A 49 -7.796 7.557 -6.095 1.00 0.00 C ATOM 0 H THR A 49 -5.268 10.573 -5.600 1.00 0.00 H new ATOM 0 HA THR A 49 -5.597 7.887 -4.669 1.00 0.00 H new ATOM 0 HB THR A 49 -6.849 9.189 -7.124 1.00 0.00 H new ATOM 0 HG1 THR A 49 -8.386 10.026 -5.590 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.792 7.809 -6.459 1.00 0.00 H new ATOM 0 HG22 THR A 49 -7.355 6.797 -6.741 1.00 0.00 H new ATOM 0 HG23 THR A 49 -7.868 7.171 -5.078 1.00 0.00 H new ATOM 810 N LEU A 50 -4.349 8.260 -7.695 1.00 0.00 N ATOM 811 CA LEU A 50 -3.633 7.524 -8.769 1.00 0.00 C ATOM 812 C LEU A 50 -2.350 6.913 -8.206 1.00 0.00 C ATOM 813 O LEU A 50 -2.005 5.784 -8.498 1.00 0.00 O ATOM 814 CB LEU A 50 -3.281 8.516 -9.883 1.00 0.00 C ATOM 815 CG LEU A 50 -2.551 7.796 -11.052 1.00 0.00 C ATOM 816 CD1 LEU A 50 -3.037 8.354 -12.398 1.00 0.00 C ATOM 817 CD2 LEU A 50 -1.026 8.007 -10.950 1.00 0.00 C ATOM 0 H LEU A 50 -4.454 9.262 -7.854 1.00 0.00 H new ATOM 0 HA LEU A 50 -4.264 6.726 -9.160 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -4.189 8.992 -10.253 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -2.646 9.308 -9.484 1.00 0.00 H new ATOM 0 HG LEU A 50 -2.775 6.731 -10.987 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.520 7.844 -13.211 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -4.111 8.192 -12.492 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -2.825 9.422 -12.447 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.532 7.496 -11.776 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -0.802 9.073 -10.997 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -0.665 7.602 -10.005 1.00 0.00 H new ATOM 829 N GLN A 51 -1.635 7.657 -7.411 1.00 0.00 N ATOM 830 CA GLN A 51 -0.367 7.135 -6.833 1.00 0.00 C ATOM 831 C GLN A 51 -0.667 5.962 -5.896 1.00 0.00 C ATOM 832 O GLN A 51 0.040 4.973 -5.872 1.00 0.00 O ATOM 833 CB GLN A 51 0.316 8.255 -6.050 1.00 0.00 C ATOM 834 CG GLN A 51 1.635 7.744 -5.470 1.00 0.00 C ATOM 835 CD GLN A 51 2.406 8.906 -4.839 1.00 0.00 C ATOM 836 OE1 GLN A 51 1.947 10.032 -4.848 1.00 0.00 O ATOM 837 NE2 GLN A 51 3.568 8.678 -4.290 1.00 0.00 N ATOM 0 H GLN A 51 -1.876 8.609 -7.135 1.00 0.00 H new ATOM 0 HA GLN A 51 0.287 6.789 -7.634 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.500 9.109 -6.702 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -0.336 8.602 -5.248 1.00 0.00 H new ATOM 0 HG2 GLN A 51 1.441 6.975 -4.722 1.00 0.00 H new ATOM 0 HG3 GLN A 51 2.233 7.281 -6.255 1.00 0.00 H new ATOM 0 HE21 GLN A 51 3.952 7.733 -4.283 1.00 0.00 H new ATOM 0 HE22 GLN A 51 4.092 9.445 -3.868 1.00 0.00 H new ATOM 846 N VAL A 52 -1.704 6.068 -5.115 1.00 0.00 N ATOM 847 CA VAL A 52 -2.048 4.964 -4.173 1.00 0.00 C ATOM 848 C VAL A 52 -2.421 3.701 -4.961 1.00 0.00 C ATOM 849 O VAL A 52 -1.984 2.611 -4.651 1.00 0.00 O ATOM 850 CB VAL A 52 -3.232 5.402 -3.307 1.00 0.00 C ATOM 851 CG1 VAL A 52 -3.745 4.215 -2.487 1.00 0.00 C ATOM 852 CG2 VAL A 52 -2.792 6.526 -2.363 1.00 0.00 C ATOM 0 H VAL A 52 -2.331 6.872 -5.087 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.189 4.742 -3.540 1.00 0.00 H new ATOM 0 HB VAL A 52 -4.032 5.763 -3.953 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -4.587 4.534 -1.873 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -4.067 3.420 -3.160 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.947 3.845 -1.844 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -3.637 6.836 -1.748 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -1.987 6.168 -1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -2.438 7.375 -2.948 1.00 0.00 H new ATOM 862 N CYS A 53 -3.235 3.841 -5.971 1.00 0.00 N ATOM 863 CA CYS A 53 -3.651 2.651 -6.772 1.00 0.00 C ATOM 864 C CYS A 53 -2.423 1.995 -7.416 1.00 0.00 C ATOM 865 O CYS A 53 -2.234 0.794 -7.353 1.00 0.00 O ATOM 866 CB CYS A 53 -4.633 3.112 -7.860 1.00 0.00 C ATOM 867 SG CYS A 53 -5.849 1.809 -8.183 1.00 0.00 S ATOM 0 H CYS A 53 -3.632 4.729 -6.278 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.133 1.918 -6.124 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.139 4.024 -7.543 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -4.090 3.350 -8.775 1.00 0.00 H new ATOM 0 HG CYS A 53 -6.677 2.207 -9.102 1.00 0.00 H new ATOM 873 N ASN A 54 -1.596 2.777 -8.045 1.00 0.00 N ATOM 874 CA ASN A 54 -0.389 2.216 -8.706 1.00 0.00 C ATOM 875 C ASN A 54 0.532 1.594 -7.655 1.00 0.00 C ATOM 876 O ASN A 54 1.125 0.554 -7.868 1.00 0.00 O ATOM 877 CB ASN A 54 0.347 3.339 -9.435 1.00 0.00 C ATOM 878 CG ASN A 54 -0.473 3.799 -10.642 1.00 0.00 C ATOM 879 OD1 ASN A 54 -1.583 3.180 -10.941 1.00 0.00 O flip ATOM 880 ND2 ASN A 54 -0.106 4.744 -11.315 1.00 0.00 N flip ATOM 0 H ASN A 54 -1.705 3.788 -8.130 1.00 0.00 H new ATOM 0 HA ASN A 54 -0.685 1.447 -9.419 1.00 0.00 H new ATOM 0 HB2 ASN A 54 0.514 4.176 -8.757 1.00 0.00 H new ATOM 0 HB3 ASN A 54 1.327 2.992 -9.761 1.00 0.00 H new ATOM 0 HD21 ASN A 54 0.761 5.229 -11.083 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -0.665 5.051 -12.111 1.00 0.00 H new ATOM 887 N TRP A 55 0.662 2.229 -6.525 1.00 0.00 N ATOM 888 CA TRP A 55 1.547 1.685 -5.457 1.00 0.00 C ATOM 889 C TRP A 55 1.049 0.302 -5.027 1.00 0.00 C ATOM 890 O TRP A 55 1.824 -0.599 -4.784 1.00 0.00 O ATOM 891 CB TRP A 55 1.522 2.626 -4.255 1.00 0.00 C ATOM 892 CG TRP A 55 2.403 2.081 -3.179 1.00 0.00 C ATOM 893 CD1 TRP A 55 3.713 2.380 -3.023 1.00 0.00 C ATOM 894 CD2 TRP A 55 2.068 1.142 -2.115 1.00 0.00 C ATOM 895 NE1 TRP A 55 4.201 1.693 -1.927 1.00 0.00 N ATOM 896 CE2 TRP A 55 3.226 0.915 -1.335 1.00 0.00 C ATOM 897 CE3 TRP A 55 0.883 0.476 -1.755 1.00 0.00 C ATOM 898 CZ2 TRP A 55 3.209 0.057 -0.236 1.00 0.00 C ATOM 899 CZ3 TRP A 55 0.863 -0.389 -0.649 1.00 0.00 C ATOM 900 CH2 TRP A 55 2.024 -0.598 0.110 1.00 0.00 C ATOM 0 H TRP A 55 0.192 3.104 -6.293 1.00 0.00 H new ATOM 0 HA TRP A 55 2.564 1.600 -5.839 1.00 0.00 H new ATOM 0 HB2 TRP A 55 1.861 3.619 -4.550 1.00 0.00 H new ATOM 0 HB3 TRP A 55 0.502 2.734 -3.885 1.00 0.00 H new ATOM 0 HD1 TRP A 55 4.284 3.047 -3.652 1.00 0.00 H new ATOM 0 HE1 TRP A 55 5.164 1.754 -1.596 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -0.017 0.631 -2.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 4.106 -0.100 0.344 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -0.052 -0.896 -0.381 1.00 0.00 H new ATOM 0 HH2 TRP A 55 2.002 -1.264 0.960 1.00 0.00 H new ATOM 911 N PHE A 56 -0.240 0.130 -4.924 1.00 0.00 N ATOM 912 CA PHE A 56 -0.786 -1.192 -4.506 1.00 0.00 C ATOM 913 C PHE A 56 -0.381 -2.267 -5.524 1.00 0.00 C ATOM 914 O PHE A 56 0.030 -3.354 -5.166 1.00 0.00 O ATOM 915 CB PHE A 56 -2.322 -1.099 -4.432 1.00 0.00 C ATOM 916 CG PHE A 56 -2.754 -0.653 -3.053 1.00 0.00 C ATOM 917 CD1 PHE A 56 -2.493 -1.475 -1.954 1.00 0.00 C ATOM 918 CD2 PHE A 56 -3.418 0.569 -2.872 1.00 0.00 C ATOM 919 CE1 PHE A 56 -2.888 -1.082 -0.674 1.00 0.00 C ATOM 920 CE2 PHE A 56 -3.815 0.963 -1.588 1.00 0.00 C ATOM 921 CZ PHE A 56 -3.550 0.138 -0.490 1.00 0.00 C ATOM 0 H PHE A 56 -0.939 0.848 -5.111 1.00 0.00 H new ATOM 0 HA PHE A 56 -0.386 -1.462 -3.529 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -2.687 -0.396 -5.180 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -2.764 -2.068 -4.663 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -1.984 -2.417 -2.095 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -3.623 1.205 -3.721 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.683 -1.719 0.174 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -4.326 1.904 -1.446 1.00 0.00 H new ATOM 0 HZ PHE A 56 -3.856 0.442 0.500 1.00 0.00 H new ATOM 931 N ILE A 57 -0.519 -1.987 -6.787 1.00 0.00 N ATOM 932 CA ILE A 57 -0.165 -3.010 -7.811 1.00 0.00 C ATOM 933 C ILE A 57 1.324 -3.366 -7.717 1.00 0.00 C ATOM 934 O ILE A 57 1.692 -4.524 -7.643 1.00 0.00 O ATOM 935 CB ILE A 57 -0.460 -2.431 -9.193 1.00 0.00 C ATOM 936 CG1 ILE A 57 -1.963 -2.172 -9.331 1.00 0.00 C ATOM 937 CG2 ILE A 57 -0.010 -3.418 -10.270 1.00 0.00 C ATOM 938 CD1 ILE A 57 -2.226 -1.349 -10.594 1.00 0.00 C ATOM 0 H ILE A 57 -0.860 -1.099 -7.156 1.00 0.00 H new ATOM 0 HA ILE A 57 -0.750 -3.914 -7.641 1.00 0.00 H new ATOM 0 HB ILE A 57 0.082 -1.493 -9.314 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -2.502 -3.118 -9.382 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -2.333 -1.640 -8.454 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.222 -3.003 -11.255 1.00 0.00 H new ATOM 0 HG22 ILE A 57 1.061 -3.598 -10.174 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -0.548 -4.358 -10.149 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -3.296 -1.165 -10.692 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -1.699 -0.397 -10.525 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -1.871 -1.898 -11.466 1.00 0.00 H new ATOM 950 N ASN A 58 2.183 -2.386 -7.727 1.00 0.00 N ATOM 951 CA ASN A 58 3.647 -2.666 -7.644 1.00 0.00 C ATOM 952 C ASN A 58 4.009 -3.182 -6.246 1.00 0.00 C ATOM 953 O ASN A 58 4.795 -4.101 -6.086 1.00 0.00 O ATOM 954 CB ASN A 58 4.417 -1.379 -7.929 1.00 0.00 C ATOM 955 CG ASN A 58 5.917 -1.636 -7.793 1.00 0.00 C ATOM 956 OD1 ASN A 58 6.400 -2.694 -8.144 1.00 0.00 O ATOM 957 ND2 ASN A 58 6.683 -0.704 -7.293 1.00 0.00 N ATOM 0 H ASN A 58 1.935 -1.399 -7.789 1.00 0.00 H new ATOM 0 HA ASN A 58 3.910 -3.427 -8.378 1.00 0.00 H new ATOM 0 HB2 ASN A 58 4.189 -1.022 -8.933 1.00 0.00 H new ATOM 0 HB3 ASN A 58 4.108 -0.597 -7.235 1.00 0.00 H new ATOM 0 HD21 ASN A 58 7.686 -0.865 -7.198 1.00 0.00 H new ATOM 0 HD22 ASN A 58 6.279 0.185 -6.998 1.00 0.00 H new ATOM 964 N ALA A 59 3.451 -2.586 -5.232 1.00 0.00 N ATOM 965 CA ALA A 59 3.761 -3.015 -3.840 1.00 0.00 C ATOM 966 C ALA A 59 3.385 -4.485 -3.656 1.00 0.00 C ATOM 967 O ALA A 59 4.126 -5.258 -3.079 1.00 0.00 O ATOM 968 CB ALA A 59 2.952 -2.156 -2.871 1.00 0.00 C ATOM 0 H ALA A 59 2.788 -1.814 -5.307 1.00 0.00 H new ATOM 0 HA ALA A 59 4.827 -2.895 -3.645 1.00 0.00 H new ATOM 0 HB1 ALA A 59 3.169 -2.460 -1.847 1.00 0.00 H new ATOM 0 HB2 ALA A 59 3.220 -1.108 -3.003 1.00 0.00 H new ATOM 0 HB3 ALA A 59 1.888 -2.287 -3.070 1.00 0.00 H new ATOM 974 N ARG A 60 2.242 -4.878 -4.137 1.00 0.00 N ATOM 975 CA ARG A 60 1.813 -6.299 -3.992 1.00 0.00 C ATOM 976 C ARG A 60 2.794 -7.219 -4.732 1.00 0.00 C ATOM 977 O ARG A 60 3.201 -8.240 -4.222 1.00 0.00 O ATOM 978 CB ARG A 60 0.399 -6.452 -4.587 1.00 0.00 C ATOM 979 CG ARG A 60 -0.667 -6.284 -3.500 1.00 0.00 C ATOM 980 CD ARG A 60 -2.057 -6.251 -4.141 1.00 0.00 C ATOM 981 NE ARG A 60 -2.286 -7.516 -4.892 1.00 0.00 N ATOM 982 CZ ARG A 60 -3.408 -7.713 -5.533 1.00 0.00 C ATOM 983 NH1 ARG A 60 -4.336 -6.799 -5.523 1.00 0.00 N ATOM 984 NH2 ARG A 60 -3.597 -8.826 -6.185 1.00 0.00 N ATOM 0 H ARG A 60 1.581 -4.275 -4.627 1.00 0.00 H new ATOM 0 HA ARG A 60 1.803 -6.577 -2.938 1.00 0.00 H new ATOM 0 HB2 ARG A 60 0.247 -5.710 -5.371 1.00 0.00 H new ATOM 0 HB3 ARG A 60 0.299 -7.432 -5.053 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -0.605 -7.105 -2.786 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -0.491 -5.364 -2.943 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -2.821 -6.128 -3.373 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -2.140 -5.396 -4.813 1.00 0.00 H new ATOM 0 HE ARG A 60 -1.562 -8.234 -4.906 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -4.188 -5.927 -5.014 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -5.211 -6.955 -6.024 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -2.870 -9.541 -6.194 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.472 -8.981 -6.686 1.00 0.00 H new ATOM 998 N ARG A 61 3.157 -6.876 -5.934 1.00 0.00 N ATOM 999 CA ARG A 61 4.082 -7.748 -6.708 1.00 0.00 C ATOM 1000 C ARG A 61 5.436 -7.845 -6.003 1.00 0.00 C ATOM 1001 O ARG A 61 6.209 -8.747 -6.263 1.00 0.00 O ATOM 1002 CB ARG A 61 4.262 -7.162 -8.108 1.00 0.00 C ATOM 1003 CG ARG A 61 5.139 -8.091 -8.952 1.00 0.00 C ATOM 1004 CD ARG A 61 5.176 -7.580 -10.398 1.00 0.00 C ATOM 1005 NE ARG A 61 5.859 -6.255 -10.445 1.00 0.00 N ATOM 1006 CZ ARG A 61 5.834 -5.539 -11.539 1.00 0.00 C ATOM 1007 NH1 ARG A 61 5.203 -5.975 -12.594 1.00 0.00 N ATOM 1008 NH2 ARG A 61 6.440 -4.384 -11.574 1.00 0.00 N ATOM 0 H ARG A 61 2.853 -6.029 -6.415 1.00 0.00 H new ATOM 0 HA ARG A 61 3.660 -8.750 -6.780 1.00 0.00 H new ATOM 0 HB2 ARG A 61 3.291 -7.032 -8.585 1.00 0.00 H new ATOM 0 HB3 ARG A 61 4.720 -6.175 -8.043 1.00 0.00 H new ATOM 0 HG2 ARG A 61 6.148 -8.129 -8.542 1.00 0.00 H new ATOM 0 HG3 ARG A 61 4.745 -9.107 -8.923 1.00 0.00 H new ATOM 0 HD2 ARG A 61 5.701 -8.294 -11.033 1.00 0.00 H new ATOM 0 HD3 ARG A 61 4.162 -7.492 -10.789 1.00 0.00 H new ATOM 0 HE ARG A 61 6.348 -5.906 -9.621 1.00 0.00 H new ATOM 0 HH11 ARG A 61 4.727 -6.877 -12.567 1.00 0.00 H new ATOM 0 HH12 ARG A 61 5.185 -5.414 -13.446 1.00 0.00 H new ATOM 0 HH21 ARG A 61 6.932 -4.041 -10.749 1.00 0.00 H new ATOM 0 HH22 ARG A 61 6.422 -3.824 -12.426 1.00 0.00 H new ATOM 1022 N ARG A 62 5.731 -6.926 -5.118 1.00 0.00 N ATOM 1023 CA ARG A 62 7.038 -6.963 -4.391 1.00 0.00 C ATOM 1024 C ARG A 62 6.815 -7.335 -2.920 1.00 0.00 C ATOM 1025 O ARG A 62 7.758 -7.579 -2.188 1.00 0.00 O ATOM 1026 CB ARG A 62 7.684 -5.583 -4.472 1.00 0.00 C ATOM 1027 CG ARG A 62 8.099 -5.303 -5.919 1.00 0.00 C ATOM 1028 CD ARG A 62 8.737 -3.917 -6.006 1.00 0.00 C ATOM 1029 NE ARG A 62 9.124 -3.634 -7.419 1.00 0.00 N ATOM 1030 CZ ARG A 62 10.291 -4.014 -7.875 1.00 0.00 C ATOM 1031 NH1 ARG A 62 11.120 -4.662 -7.104 1.00 0.00 N ATOM 1032 NH2 ARG A 62 10.625 -3.745 -9.108 1.00 0.00 N ATOM 0 H ARG A 62 5.121 -6.148 -4.866 1.00 0.00 H new ATOM 0 HA ARG A 62 7.686 -7.710 -4.848 1.00 0.00 H new ATOM 0 HB2 ARG A 62 6.985 -4.821 -4.128 1.00 0.00 H new ATOM 0 HB3 ARG A 62 8.554 -5.537 -3.817 1.00 0.00 H new ATOM 0 HG2 ARG A 62 8.804 -6.062 -6.260 1.00 0.00 H new ATOM 0 HG3 ARG A 62 7.230 -5.357 -6.575 1.00 0.00 H new ATOM 0 HD2 ARG A 62 8.037 -3.160 -5.651 1.00 0.00 H new ATOM 0 HD3 ARG A 62 9.614 -3.868 -5.361 1.00 0.00 H new ATOM 0 HE ARG A 62 8.476 -3.142 -8.033 1.00 0.00 H new ATOM 0 HH11 ARG A 62 10.860 -4.875 -6.141 1.00 0.00 H new ATOM 0 HH12 ARG A 62 12.028 -4.956 -7.464 1.00 0.00 H new ATOM 0 HH21 ARG A 62 9.978 -3.240 -9.713 1.00 0.00 H new ATOM 0 HH22 ARG A 62 11.533 -4.040 -9.466 1.00 0.00 H new ATOM 1046 N LEU A 63 5.579 -7.365 -2.475 1.00 0.00 N ATOM 1047 CA LEU A 63 5.287 -7.700 -1.042 1.00 0.00 C ATOM 1048 C LEU A 63 4.530 -9.020 -0.929 1.00 0.00 C ATOM 1049 O LEU A 63 5.013 -9.963 -0.341 1.00 0.00 O ATOM 1050 CB LEU A 63 4.427 -6.596 -0.427 1.00 0.00 C ATOM 1051 CG LEU A 63 5.250 -5.306 -0.270 1.00 0.00 C ATOM 1052 CD1 LEU A 63 4.327 -4.168 0.186 1.00 0.00 C ATOM 1053 CD2 LEU A 63 6.381 -5.509 0.763 1.00 0.00 C ATOM 0 H LEU A 63 4.756 -7.171 -3.046 1.00 0.00 H new ATOM 0 HA LEU A 63 6.237 -7.788 -0.515 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.559 -6.407 -1.058 1.00 0.00 H new ATOM 0 HB3 LEU A 63 4.051 -6.917 0.545 1.00 0.00 H new ATOM 0 HG LEU A 63 5.700 -5.052 -1.230 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.907 -3.252 0.298 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.545 -4.014 -0.558 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.872 -4.429 1.142 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.953 -4.587 0.862 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.949 -5.773 1.728 1.00 0.00 H new ATOM 0 HD23 LEU A 63 7.040 -6.311 0.429 1.00 0.00 H new ATOM 1065 N LEU A 64 3.335 -9.078 -1.457 1.00 0.00 N ATOM 1066 CA LEU A 64 2.513 -10.325 -1.347 1.00 0.00 C ATOM 1067 C LEU A 64 3.390 -11.582 -1.509 1.00 0.00 C ATOM 1068 O LEU A 64 3.395 -12.441 -0.651 1.00 0.00 O ATOM 1069 CB LEU A 64 1.379 -10.285 -2.400 1.00 0.00 C ATOM 1070 CG LEU A 64 0.010 -10.084 -1.724 1.00 0.00 C ATOM 1071 CD1 LEU A 64 -0.346 -11.307 -0.856 1.00 0.00 C ATOM 1072 CD2 LEU A 64 0.037 -8.796 -0.867 1.00 0.00 C ATOM 0 H LEU A 64 2.889 -8.313 -1.963 1.00 0.00 H new ATOM 0 HA LEU A 64 2.067 -10.375 -0.354 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.562 -9.476 -3.107 1.00 0.00 H new ATOM 0 HB3 LEU A 64 1.374 -11.213 -2.971 1.00 0.00 H new ATOM 0 HG LEU A 64 -0.756 -9.980 -2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 64 -1.316 -11.149 -0.385 1.00 0.00 H new ATOM 0 HD12 LEU A 64 -0.387 -12.198 -1.482 1.00 0.00 H new ATOM 0 HD13 LEU A 64 0.414 -11.440 -0.086 1.00 0.00 H new ATOM 0 HD21 LEU A 64 -0.933 -8.656 -0.390 1.00 0.00 H new ATOM 0 HD22 LEU A 64 0.808 -8.884 -0.102 1.00 0.00 H new ATOM 0 HD23 LEU A 64 0.255 -7.939 -1.505 1.00 0.00 H new ATOM 1084 N PRO A 65 4.132 -11.708 -2.576 1.00 0.00 N ATOM 1085 CA PRO A 65 4.999 -12.904 -2.769 1.00 0.00 C ATOM 1086 C PRO A 65 5.904 -13.145 -1.549 1.00 0.00 C ATOM 1087 O PRO A 65 6.024 -14.247 -1.047 1.00 0.00 O ATOM 1088 CB PRO A 65 5.846 -12.556 -4.006 1.00 0.00 C ATOM 1089 CG PRO A 65 5.097 -11.478 -4.733 1.00 0.00 C ATOM 1090 CD PRO A 65 4.234 -10.754 -3.694 1.00 0.00 C ATOM 0 HA PRO A 65 4.416 -13.817 -2.894 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.839 -12.212 -3.715 1.00 0.00 H new ATOM 0 HB3 PRO A 65 5.985 -13.430 -4.642 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.788 -10.784 -5.212 1.00 0.00 H new ATOM 0 HG3 PRO A 65 4.476 -11.904 -5.521 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.694 -9.818 -3.377 1.00 0.00 H new ATOM 0 HD3 PRO A 65 3.252 -10.506 -4.096 1.00 0.00 H new