USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 367 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 17 HIS : no HD1:sc= -0.0509 X(o=-0.051,f=-0.1) USER MOD Single : A 19 GLN : amide:sc= 0.693 K(o=0.69,f=-0.48) USER MOD Single : A 21 SER OG : rot -79:sc= 1.22 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot -25:sc= 1.08 USER MOD Single : A 28 CYS SG : rot -22:sc= -0.994 USER MOD Single : A 30 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.5!) USER MOD Single : A 31 GLN : amide:sc= -0.18 K(o=-0.18,f=-2.3!) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 40 HIS : no HD1:sc= -0.0278 X(o=-0.028,f=-0.29) USER MOD Single : A 42 THR OG1 : rot 4:sc= 0.168 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 THR OG1 : rot -170:sc= 0 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 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 218 N HIS A 17 -3.358 5.682 14.202 1.00 0.00 N ATOM 219 CA HIS A 17 -4.120 4.448 14.050 1.00 0.00 C ATOM 220 C HIS A 17 -5.614 4.709 14.205 1.00 0.00 C ATOM 221 O HIS A 17 -6.432 4.148 13.476 1.00 0.00 O ATOM 222 CB HIS A 17 -3.663 3.411 15.077 1.00 0.00 C ATOM 223 CG HIS A 17 -3.510 3.965 16.459 1.00 0.00 C ATOM 224 ND1 HIS A 17 -4.502 3.892 17.414 1.00 0.00 N ATOM 225 CD2 HIS A 17 -2.469 4.601 17.048 1.00 0.00 C ATOM 226 CE1 HIS A 17 -4.080 4.461 18.529 1.00 0.00 C ATOM 227 NE2 HIS A 17 -2.850 4.899 18.333 1.00 0.00 N ATOM 0 HA HIS A 17 -3.939 4.060 13.048 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -4.383 2.593 15.100 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -2.711 2.989 14.756 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -1.517 4.831 16.592 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -4.645 4.552 19.445 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -2.276 5.381 19.025 1.00 0.00 H new ATOM 236 N GLU A 18 -5.965 5.565 15.160 1.00 0.00 N ATOM 237 CA GLU A 18 -7.362 5.899 15.411 1.00 0.00 C ATOM 238 C GLU A 18 -8.160 5.911 14.110 1.00 0.00 C ATOM 239 O GLU A 18 -9.287 5.416 14.058 1.00 0.00 O ATOM 240 CB GLU A 18 -7.468 7.262 16.100 1.00 0.00 C ATOM 241 CG GLU A 18 -8.842 7.543 16.684 1.00 0.00 C ATOM 242 CD GLU A 18 -8.800 8.549 17.818 1.00 0.00 C ATOM 243 OE1 GLU A 18 -8.310 8.189 18.909 1.00 0.00 O ATOM 244 OE2 GLU A 18 -9.256 9.692 17.616 1.00 0.00 O ATOM 0 H GLU A 18 -5.301 6.039 15.772 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.780 5.135 16.067 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.726 7.316 16.897 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -7.221 8.043 15.381 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.498 7.916 15.897 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.276 6.611 17.046 1.00 0.00 H new ATOM 251 N GLN A 19 -7.569 6.479 13.065 1.00 0.00 N ATOM 252 CA GLN A 19 -8.225 6.557 11.766 1.00 0.00 C ATOM 253 C GLN A 19 -7.768 5.421 10.857 1.00 0.00 C ATOM 254 O GLN A 19 -8.588 4.681 10.310 1.00 0.00 O ATOM 255 CB GLN A 19 -7.934 7.906 11.103 1.00 0.00 C ATOM 256 CG GLN A 19 -8.769 9.048 11.657 1.00 0.00 C ATOM 257 CD GLN A 19 -8.161 10.407 11.371 1.00 0.00 C ATOM 258 OE1 GLN A 19 -6.959 10.611 11.544 1.00 0.00 O ATOM 259 NE2 GLN A 19 -8.990 11.346 10.930 1.00 0.00 N ATOM 0 H GLN A 19 -6.637 6.892 13.092 1.00 0.00 H new ATOM 0 HA GLN A 19 -9.299 6.463 11.923 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -6.878 8.144 11.230 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -8.115 7.821 10.031 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -9.769 9.004 11.227 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -8.880 8.923 12.734 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -9.979 11.133 10.801 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.638 12.280 10.720 1.00 0.00 H new ATOM 268 N LEU A 20 -6.456 5.289 10.696 1.00 0.00 N ATOM 269 CA LEU A 20 -5.889 4.243 9.852 1.00 0.00 C ATOM 270 C LEU A 20 -6.480 2.881 10.202 1.00 0.00 C ATOM 271 O LEU A 20 -7.041 2.198 9.345 1.00 0.00 O ATOM 272 CB LEU A 20 -4.368 4.205 10.005 1.00 0.00 C ATOM 273 CG LEU A 20 -3.596 5.332 9.316 1.00 0.00 C ATOM 274 CD1 LEU A 20 -2.134 5.311 9.736 1.00 0.00 C ATOM 275 CD2 LEU A 20 -3.721 5.217 7.804 1.00 0.00 C ATOM 0 H LEU A 20 -5.764 5.894 11.139 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.138 4.472 8.816 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.129 4.225 11.068 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.007 3.253 9.615 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.028 6.284 9.624 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.600 6.119 9.236 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.064 5.443 10.816 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.689 4.356 9.457 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.166 6.027 7.330 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.316 4.259 7.477 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.771 5.282 7.520 1.00 0.00 H new ATOM 287 N SER A 21 -6.353 2.494 11.467 1.00 0.00 N ATOM 288 CA SER A 21 -6.874 1.213 11.931 1.00 0.00 C ATOM 289 C SER A 21 -8.211 0.898 11.268 1.00 0.00 C ATOM 290 O SER A 21 -8.496 -0.252 10.935 1.00 0.00 O ATOM 291 CB SER A 21 -7.036 1.224 13.452 1.00 0.00 C ATOM 292 OG SER A 21 -8.036 2.145 13.851 1.00 0.00 O ATOM 0 H SER A 21 -5.894 3.049 12.189 1.00 0.00 H new ATOM 0 HA SER A 21 -6.160 0.437 11.655 1.00 0.00 H new ATOM 0 HB2 SER A 21 -7.297 0.225 13.800 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.087 1.487 13.920 1.00 0.00 H new ATOM 0 HG SER A 21 -7.669 3.054 13.835 1.00 0.00 H new ATOM 298 N ALA A 22 -9.027 1.929 11.079 1.00 0.00 N ATOM 299 CA ALA A 22 -10.334 1.765 10.454 1.00 0.00 C ATOM 300 C ALA A 22 -10.196 1.371 8.987 1.00 0.00 C ATOM 301 O ALA A 22 -10.639 0.297 8.578 1.00 0.00 O ATOM 302 CB ALA A 22 -11.147 3.044 10.584 1.00 0.00 C ATOM 0 H ALA A 22 -8.806 2.887 11.350 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.857 0.961 10.972 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.120 2.906 10.113 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.285 3.282 11.639 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.619 3.862 10.094 1.00 0.00 H new ATOM 308 N LEU A 23 -9.580 2.247 8.200 1.00 0.00 N ATOM 309 CA LEU A 23 -9.385 1.991 6.777 1.00 0.00 C ATOM 310 C LEU A 23 -8.740 0.626 6.554 1.00 0.00 C ATOM 311 O LEU A 23 -9.136 -0.119 5.657 1.00 0.00 O ATOM 312 CB LEU A 23 -8.514 3.085 6.157 1.00 0.00 C ATOM 313 CG LEU A 23 -9.118 4.490 6.134 1.00 0.00 C ATOM 314 CD1 LEU A 23 -8.077 5.512 5.706 1.00 0.00 C ATOM 315 CD2 LEU A 23 -10.326 4.537 5.210 1.00 0.00 C ATOM 0 H LEU A 23 -9.207 3.140 8.523 1.00 0.00 H new ATOM 0 HA LEU A 23 -10.362 1.995 6.294 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.572 3.125 6.704 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -8.277 2.796 5.133 1.00 0.00 H new ATOM 0 HG LEU A 23 -9.448 4.739 7.143 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -8.525 6.505 5.696 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -7.243 5.498 6.408 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.715 5.267 4.707 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -10.742 5.544 5.206 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -10.021 4.267 4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -11.081 3.834 5.562 1.00 0.00 H new ATOM 327 N LYS A 24 -7.747 0.304 7.374 1.00 0.00 N ATOM 328 CA LYS A 24 -7.051 -0.972 7.270 1.00 0.00 C ATOM 329 C LYS A 24 -8.007 -2.136 7.507 1.00 0.00 C ATOM 330 O LYS A 24 -7.955 -3.146 6.807 1.00 0.00 O ATOM 331 CB LYS A 24 -5.899 -1.031 8.276 1.00 0.00 C ATOM 332 CG LYS A 24 -4.608 -0.417 7.761 1.00 0.00 C ATOM 333 CD LYS A 24 -3.501 -0.497 8.798 1.00 0.00 C ATOM 334 CE LYS A 24 -3.618 0.621 9.825 1.00 0.00 C ATOM 335 NZ LYS A 24 -3.075 0.214 11.150 1.00 0.00 N ATOM 0 H LYS A 24 -7.405 0.910 8.120 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.649 -1.056 6.260 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.198 -0.515 9.188 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.715 -2.071 8.544 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.295 -0.933 6.853 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.781 0.625 7.492 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.543 -1.462 9.303 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.532 -0.438 8.303 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.082 1.500 9.467 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.664 0.907 9.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -3.173 1.002 11.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.602 -0.610 11.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.070 -0.035 11.052 1.00 0.00 H new ATOM 349 N GLY A 25 -8.881 -1.986 8.498 1.00 0.00 N ATOM 350 CA GLY A 25 -9.838 -3.032 8.807 1.00 0.00 C ATOM 351 C GLY A 25 -10.777 -3.319 7.653 1.00 0.00 C ATOM 352 O GLY A 25 -11.197 -4.459 7.454 1.00 0.00 O ATOM 0 H GLY A 25 -8.943 -1.159 9.092 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.302 -3.944 9.071 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.420 -2.741 9.681 1.00 0.00 H new ATOM 356 N SER A 26 -11.108 -2.282 6.889 1.00 0.00 N ATOM 357 CA SER A 26 -12.007 -2.428 5.751 1.00 0.00 C ATOM 358 C SER A 26 -11.247 -2.891 4.512 1.00 0.00 C ATOM 359 O SER A 26 -11.752 -3.686 3.719 1.00 0.00 O ATOM 360 CB SER A 26 -12.718 -1.104 5.462 1.00 0.00 C ATOM 361 OG SER A 26 -11.795 -0.109 5.051 1.00 0.00 O ATOM 0 H SER A 26 -10.767 -1.332 7.038 1.00 0.00 H new ATOM 0 HA SER A 26 -12.750 -3.184 6.003 1.00 0.00 H new ATOM 0 HB2 SER A 26 -13.468 -1.252 4.685 1.00 0.00 H new ATOM 0 HB3 SER A 26 -13.246 -0.769 6.355 1.00 0.00 H new ATOM 0 HG SER A 26 -10.906 -0.321 5.405 1.00 0.00 H new ATOM 367 N PHE A 27 -10.028 -2.387 4.352 1.00 0.00 N ATOM 368 CA PHE A 27 -9.195 -2.747 3.209 1.00 0.00 C ATOM 369 C PHE A 27 -8.764 -4.208 3.291 1.00 0.00 C ATOM 370 O PHE A 27 -8.893 -4.959 2.323 1.00 0.00 O ATOM 371 CB PHE A 27 -7.964 -1.842 3.144 1.00 0.00 C ATOM 372 CG PHE A 27 -6.969 -2.259 2.099 1.00 0.00 C ATOM 373 CD1 PHE A 27 -6.206 -3.403 2.267 1.00 0.00 C ATOM 374 CD2 PHE A 27 -6.796 -1.506 0.948 1.00 0.00 C ATOM 375 CE1 PHE A 27 -5.290 -3.790 1.307 1.00 0.00 C ATOM 376 CE2 PHE A 27 -5.882 -1.888 -0.015 1.00 0.00 C ATOM 377 CZ PHE A 27 -5.127 -3.031 0.165 1.00 0.00 C ATOM 0 H PHE A 27 -9.594 -1.728 4.999 1.00 0.00 H new ATOM 0 HA PHE A 27 -9.785 -2.611 2.302 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -8.284 -0.820 2.942 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -7.475 -1.836 4.118 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -6.328 -4.000 3.159 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -7.382 -0.611 0.802 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -4.702 -4.685 1.450 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -5.758 -1.293 -0.908 1.00 0.00 H new ATOM 0 HZ PHE A 27 -4.411 -3.330 -0.586 1.00 0.00 H new ATOM 387 N CYS A 28 -8.250 -4.603 4.450 1.00 0.00 N ATOM 388 CA CYS A 28 -7.797 -5.974 4.658 1.00 0.00 C ATOM 389 C CYS A 28 -8.898 -6.969 4.311 1.00 0.00 C ATOM 390 O CYS A 28 -8.632 -8.042 3.769 1.00 0.00 O ATOM 391 CB CYS A 28 -7.351 -6.172 6.107 1.00 0.00 C ATOM 392 SG CYS A 28 -8.682 -5.998 7.318 1.00 0.00 S ATOM 0 H CYS A 28 -8.136 -3.994 5.260 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.949 -6.154 3.997 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.910 -7.163 6.208 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.568 -5.449 6.337 1.00 0.00 H new ATOM 0 HG CYS A 28 -9.644 -5.288 6.807 1.00 0.00 H new ATOM 398 N ARG A 29 -10.137 -6.608 4.630 1.00 0.00 N ATOM 399 CA ARG A 29 -11.280 -7.470 4.354 1.00 0.00 C ATOM 400 C ARG A 29 -11.746 -7.311 2.909 1.00 0.00 C ATOM 401 O ARG A 29 -11.687 -8.254 2.122 1.00 0.00 O ATOM 402 CB ARG A 29 -12.430 -7.150 5.310 1.00 0.00 C ATOM 403 CG ARG A 29 -12.289 -7.806 6.674 1.00 0.00 C ATOM 404 CD ARG A 29 -12.717 -9.265 6.637 1.00 0.00 C ATOM 405 NE ARG A 29 -12.653 -9.887 7.957 1.00 0.00 N ATOM 406 CZ ARG A 29 -13.239 -11.041 8.255 1.00 0.00 C ATOM 407 NH1 ARG A 29 -13.929 -11.696 7.330 1.00 0.00 N ATOM 408 NH2 ARG A 29 -13.136 -11.543 9.478 1.00 0.00 N ATOM 0 H ARG A 29 -10.375 -5.724 5.080 1.00 0.00 H new ATOM 0 HA ARG A 29 -10.968 -8.503 4.505 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -12.493 -6.070 5.441 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -13.368 -7.471 4.857 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.253 -7.738 7.006 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -12.894 -7.267 7.403 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -13.734 -9.335 6.252 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.077 -9.813 5.946 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.129 -9.409 8.690 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.010 -11.313 6.388 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.378 -12.582 7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.606 -11.043 10.192 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.587 -12.429 9.705 1.00 0.00 H new ATOM 422 N ASN A 30 -12.209 -6.112 2.571 1.00 0.00 N ATOM 423 CA ASN A 30 -12.686 -5.830 1.222 1.00 0.00 C ATOM 424 C ASN A 30 -11.736 -4.882 0.497 1.00 0.00 C ATOM 425 O ASN A 30 -11.330 -3.856 1.043 1.00 0.00 O ATOM 426 CB ASN A 30 -14.090 -5.225 1.272 1.00 0.00 C ATOM 427 CG ASN A 30 -14.872 -5.474 -0.003 1.00 0.00 C ATOM 428 OD1 ASN A 30 -14.665 -6.477 -0.685 1.00 0.00 O ATOM 429 ND2 ASN A 30 -15.777 -4.559 -0.331 1.00 0.00 N ATOM 0 H ASN A 30 -12.264 -5.321 3.212 1.00 0.00 H new ATOM 0 HA ASN A 30 -12.723 -6.770 0.671 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -14.634 -5.646 2.117 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -14.014 -4.151 1.445 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -16.334 -4.673 -1.178 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -15.915 -3.742 0.264 1.00 0.00 H new ATOM 436 N GLN A 31 -11.387 -5.233 -0.737 1.00 0.00 N ATOM 437 CA GLN A 31 -10.485 -4.412 -1.537 1.00 0.00 C ATOM 438 C GLN A 31 -11.262 -3.381 -2.349 1.00 0.00 C ATOM 439 O GLN A 31 -10.829 -2.239 -2.500 1.00 0.00 O ATOM 440 CB GLN A 31 -9.654 -5.293 -2.472 1.00 0.00 C ATOM 441 CG GLN A 31 -8.795 -6.313 -1.742 1.00 0.00 C ATOM 442 CD GLN A 31 -8.500 -7.538 -2.585 1.00 0.00 C ATOM 443 OE1 GLN A 31 -9.160 -7.784 -3.595 1.00 0.00 O ATOM 444 NE2 GLN A 31 -7.503 -8.314 -2.174 1.00 0.00 N ATOM 0 H GLN A 31 -11.714 -6.079 -1.204 1.00 0.00 H new ATOM 0 HA GLN A 31 -9.817 -3.883 -0.857 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -10.323 -5.816 -3.155 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -9.011 -4.657 -3.080 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -7.856 -5.846 -1.446 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -9.301 -6.620 -0.827 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -6.983 -8.072 -1.331 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -7.258 -9.152 -2.702 1.00 0.00 H new ATOM 453 N PHE A 32 -12.414 -3.792 -2.870 1.00 0.00 N ATOM 454 CA PHE A 32 -13.252 -2.905 -3.668 1.00 0.00 C ATOM 455 C PHE A 32 -14.518 -2.524 -2.909 1.00 0.00 C ATOM 456 O PHE A 32 -15.592 -3.086 -3.121 1.00 0.00 O ATOM 457 CB PHE A 32 -13.619 -3.572 -4.995 1.00 0.00 C ATOM 458 CG PHE A 32 -12.558 -4.498 -5.514 1.00 0.00 C ATOM 459 CD1 PHE A 32 -11.224 -4.126 -5.495 1.00 0.00 C ATOM 460 CD2 PHE A 32 -12.894 -5.743 -6.022 1.00 0.00 C ATOM 461 CE1 PHE A 32 -10.245 -4.976 -5.974 1.00 0.00 C ATOM 462 CE2 PHE A 32 -11.920 -6.599 -6.501 1.00 0.00 C ATOM 463 CZ PHE A 32 -10.593 -6.215 -6.477 1.00 0.00 C ATOM 0 H PHE A 32 -12.788 -4.734 -2.754 1.00 0.00 H new ATOM 0 HA PHE A 32 -12.685 -1.996 -3.871 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -14.546 -4.130 -4.867 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -13.812 -2.800 -5.740 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -10.945 -3.160 -5.101 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -13.930 -6.048 -6.044 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -9.209 -4.672 -5.955 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -12.196 -7.567 -6.893 1.00 0.00 H new ATOM 0 HZ PHE A 32 -9.830 -6.882 -6.850 1.00 0.00 H new ATOM 473 N PRO A 33 -14.391 -1.545 -2.000 1.00 0.00 N ATOM 474 CA PRO A 33 -15.516 -1.067 -1.190 1.00 0.00 C ATOM 475 C PRO A 33 -16.541 -0.300 -2.016 1.00 0.00 C ATOM 476 O PRO A 33 -16.189 0.586 -2.794 1.00 0.00 O ATOM 477 CB PRO A 33 -14.848 -0.139 -0.171 1.00 0.00 C ATOM 478 CG PRO A 33 -13.597 0.318 -0.837 1.00 0.00 C ATOM 479 CD PRO A 33 -13.141 -0.830 -1.695 1.00 0.00 C ATOM 0 HA PRO A 33 -16.073 -1.889 -0.740 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -15.493 0.703 0.080 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.632 -0.663 0.760 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.779 1.208 -1.440 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -12.837 0.581 -0.101 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -12.646 -0.482 -2.601 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.431 -1.468 -1.169 1.00 0.00 H new ATOM 487 N GLY A 34 -17.813 -0.646 -1.842 1.00 0.00 N ATOM 488 CA GLY A 34 -18.871 0.020 -2.581 1.00 0.00 C ATOM 489 C GLY A 34 -19.163 1.409 -2.046 1.00 0.00 C ATOM 490 O GLY A 34 -18.368 1.972 -1.295 1.00 0.00 O ATOM 0 H GLY A 34 -18.130 -1.375 -1.203 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -18.588 0.090 -3.631 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -19.778 -0.583 -2.534 1.00 0.00 H new ATOM 494 N GLN A 35 -20.307 1.962 -2.437 1.00 0.00 N ATOM 495 CA GLN A 35 -20.701 3.295 -1.995 1.00 0.00 C ATOM 496 C GLN A 35 -20.897 3.330 -0.482 1.00 0.00 C ATOM 497 O GLN A 35 -20.433 4.249 0.192 1.00 0.00 O ATOM 498 CB GLN A 35 -21.987 3.729 -2.699 1.00 0.00 C ATOM 499 CG GLN A 35 -21.778 4.145 -4.146 1.00 0.00 C ATOM 500 CD GLN A 35 -23.032 4.722 -4.774 1.00 0.00 C ATOM 501 OE1 GLN A 35 -23.970 5.106 -4.076 1.00 0.00 O ATOM 502 NE2 GLN A 35 -23.053 4.785 -6.100 1.00 0.00 N ATOM 0 H GLN A 35 -20.977 1.508 -3.058 1.00 0.00 H new ATOM 0 HA GLN A 35 -19.902 3.989 -2.256 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -22.704 2.909 -2.665 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -22.428 4.561 -2.151 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -20.978 4.884 -4.196 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -21.451 3.281 -4.725 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -22.252 4.455 -6.639 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -23.870 5.163 -6.580 1.00 0.00 H new ATOM 511 N SER A 36 -21.590 2.324 0.043 1.00 0.00 N ATOM 512 CA SER A 36 -21.851 2.242 1.476 1.00 0.00 C ATOM 513 C SER A 36 -20.547 2.180 2.263 1.00 0.00 C ATOM 514 O SER A 36 -20.299 3.007 3.140 1.00 0.00 O ATOM 515 CB SER A 36 -22.709 1.014 1.789 1.00 0.00 C ATOM 516 OG SER A 36 -23.382 1.166 3.027 1.00 0.00 O ATOM 0 H SER A 36 -21.980 1.555 -0.502 1.00 0.00 H new ATOM 0 HA SER A 36 -22.392 3.140 1.774 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.437 0.862 0.992 1.00 0.00 H new ATOM 0 HB3 SER A 36 -22.080 0.125 1.820 1.00 0.00 H new ATOM 0 HG SER A 36 -23.925 0.370 3.204 1.00 0.00 H new ATOM 522 N GLU A 37 -19.716 1.193 1.945 1.00 0.00 N ATOM 523 CA GLU A 37 -18.436 1.021 2.623 1.00 0.00 C ATOM 524 C GLU A 37 -17.722 2.360 2.782 1.00 0.00 C ATOM 525 O GLU A 37 -17.404 2.779 3.895 1.00 0.00 O ATOM 526 CB GLU A 37 -17.549 0.045 1.848 1.00 0.00 C ATOM 527 CG GLU A 37 -17.840 -1.414 2.153 1.00 0.00 C ATOM 528 CD GLU A 37 -19.245 -1.825 1.759 1.00 0.00 C ATOM 529 OE1 GLU A 37 -19.687 -1.442 0.655 1.00 0.00 O ATOM 530 OE2 GLU A 37 -19.903 -2.528 2.555 1.00 0.00 O ATOM 0 H GLU A 37 -19.906 0.500 1.222 1.00 0.00 H new ATOM 0 HA GLU A 37 -18.631 0.612 3.615 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -17.680 0.217 0.780 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -16.505 0.255 2.079 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -17.121 -2.041 1.626 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -17.699 -1.593 3.219 1.00 0.00 H new ATOM 537 N VAL A 38 -17.471 3.026 1.659 1.00 0.00 N ATOM 538 CA VAL A 38 -16.793 4.318 1.672 1.00 0.00 C ATOM 539 C VAL A 38 -17.588 5.347 2.468 1.00 0.00 C ATOM 540 O VAL A 38 -17.027 6.100 3.262 1.00 0.00 O ATOM 541 CB VAL A 38 -16.571 4.849 0.244 1.00 0.00 C ATOM 542 CG1 VAL A 38 -15.890 6.209 0.279 1.00 0.00 C ATOM 543 CG2 VAL A 38 -15.758 3.857 -0.573 1.00 0.00 C ATOM 0 H VAL A 38 -17.727 2.693 0.729 1.00 0.00 H new ATOM 0 HA VAL A 38 -15.825 4.163 2.148 1.00 0.00 H new ATOM 0 HB VAL A 38 -17.543 4.969 -0.235 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -15.742 6.568 -0.739 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -16.516 6.915 0.825 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -14.924 6.120 0.777 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -15.611 4.249 -1.579 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -14.789 3.703 -0.098 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -16.291 2.908 -0.628 1.00 0.00 H new ATOM 553 N GLU A 39 -18.900 5.372 2.249 1.00 0.00 N ATOM 554 CA GLU A 39 -19.772 6.311 2.945 1.00 0.00 C ATOM 555 C GLU A 39 -19.640 6.155 4.458 1.00 0.00 C ATOM 556 O GLU A 39 -19.670 7.138 5.200 1.00 0.00 O ATOM 557 CB GLU A 39 -21.228 6.096 2.525 1.00 0.00 C ATOM 558 CG GLU A 39 -21.631 6.898 1.299 1.00 0.00 C ATOM 559 CD GLU A 39 -21.941 8.346 1.624 1.00 0.00 C ATOM 560 OE1 GLU A 39 -20.991 9.113 1.884 1.00 0.00 O ATOM 561 OE2 GLU A 39 -23.136 8.711 1.619 1.00 0.00 O ATOM 0 H GLU A 39 -19.381 4.753 1.596 1.00 0.00 H new ATOM 0 HA GLU A 39 -19.468 7.322 2.672 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -21.387 5.036 2.324 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -21.881 6.365 3.356 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -20.827 6.859 0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -22.506 6.437 0.840 1.00 0.00 H new ATOM 568 N HIS A 40 -19.494 4.913 4.909 1.00 0.00 N ATOM 569 CA HIS A 40 -19.357 4.628 6.333 1.00 0.00 C ATOM 570 C HIS A 40 -18.011 5.117 6.858 1.00 0.00 C ATOM 571 O HIS A 40 -17.946 5.827 7.862 1.00 0.00 O ATOM 572 CB HIS A 40 -19.505 3.128 6.591 1.00 0.00 C ATOM 573 CG HIS A 40 -19.083 2.713 7.967 1.00 0.00 C ATOM 574 ND1 HIS A 40 -19.430 3.412 9.103 1.00 0.00 N ATOM 575 CD2 HIS A 40 -18.342 1.660 8.386 1.00 0.00 C ATOM 576 CE1 HIS A 40 -18.919 2.810 10.162 1.00 0.00 C ATOM 577 NE2 HIS A 40 -18.254 1.745 9.753 1.00 0.00 N ATOM 0 H HIS A 40 -19.468 4.088 4.309 1.00 0.00 H new ATOM 0 HA HIS A 40 -20.148 5.159 6.863 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -20.546 2.842 6.437 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -18.912 2.581 5.858 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -17.903 0.896 7.761 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -19.027 3.133 11.187 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -17.755 1.091 10.356 1.00 0.00 H new ATOM 586 N LEU A 41 -16.939 4.732 6.174 1.00 0.00 N ATOM 587 CA LEU A 41 -15.594 5.131 6.571 1.00 0.00 C ATOM 588 C LEU A 41 -15.452 6.649 6.569 1.00 0.00 C ATOM 589 O LEU A 41 -15.033 7.246 7.561 1.00 0.00 O ATOM 590 CB LEU A 41 -14.558 4.509 5.633 1.00 0.00 C ATOM 591 CG LEU A 41 -14.523 2.981 5.589 1.00 0.00 C ATOM 592 CD1 LEU A 41 -14.054 2.497 4.225 1.00 0.00 C ATOM 593 CD2 LEU A 41 -13.623 2.436 6.688 1.00 0.00 C ATOM 0 H LEU A 41 -16.976 4.144 5.342 1.00 0.00 H new ATOM 0 HA LEU A 41 -15.420 4.770 7.585 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -14.744 4.877 4.624 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -13.571 4.867 5.926 1.00 0.00 H new ATOM 0 HG LEU A 41 -15.534 2.609 5.757 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -14.035 1.407 4.212 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -14.738 2.857 3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -13.052 2.879 4.028 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -13.610 1.347 6.641 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.611 2.817 6.552 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -14.002 2.753 7.659 1.00 0.00 H new ATOM 605 N THR A 42 -15.808 7.270 5.449 1.00 0.00 N ATOM 606 CA THR A 42 -15.722 8.719 5.318 1.00 0.00 C ATOM 607 C THR A 42 -16.198 9.415 6.587 1.00 0.00 C ATOM 608 O THR A 42 -15.709 10.489 6.941 1.00 0.00 O ATOM 609 CB THR A 42 -16.554 9.225 4.124 1.00 0.00 C ATOM 610 OG1 THR A 42 -17.868 8.655 4.166 1.00 0.00 O ATOM 611 CG2 THR A 42 -15.884 8.870 2.806 1.00 0.00 C ATOM 0 H THR A 42 -16.159 6.792 4.619 1.00 0.00 H new ATOM 0 HA THR A 42 -14.673 8.960 5.148 1.00 0.00 H new ATOM 0 HB THR A 42 -16.626 10.310 4.195 1.00 0.00 H new ATOM 0 HG1 THR A 42 -17.968 8.124 4.983 1.00 0.00 H new ATOM 0 HG21 THR A 42 -16.491 9.238 1.979 1.00 0.00 H new ATOM 0 HG22 THR A 42 -14.897 9.330 2.764 1.00 0.00 H new ATOM 0 HG23 THR A 42 -15.784 7.787 2.729 1.00 0.00 H new ATOM 619 N LYS A 43 -17.156 8.798 7.271 1.00 0.00 N ATOM 620 CA LYS A 43 -17.697 9.357 8.504 1.00 0.00 C ATOM 621 C LYS A 43 -16.806 9.017 9.694 1.00 0.00 C ATOM 622 O LYS A 43 -16.605 9.840 10.587 1.00 0.00 O ATOM 623 CB LYS A 43 -19.114 8.830 8.748 1.00 0.00 C ATOM 624 CG LYS A 43 -20.099 9.203 7.653 1.00 0.00 C ATOM 625 CD LYS A 43 -21.424 8.482 7.826 1.00 0.00 C ATOM 626 CE LYS A 43 -22.190 9.005 9.031 1.00 0.00 C ATOM 627 NZ LYS A 43 -23.412 8.198 9.305 1.00 0.00 N ATOM 0 H LYS A 43 -17.574 7.910 6.992 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.731 10.441 8.397 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -19.078 7.744 8.838 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -19.478 9.217 9.700 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -20.266 10.280 7.664 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -19.674 8.956 6.680 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -22.028 8.608 6.927 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -21.245 7.413 7.943 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -21.542 8.991 9.907 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -22.472 10.044 8.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -23.906 8.587 10.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -24.043 8.232 8.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -23.142 7.212 9.494 1.00 0.00 H new ATOM 641 N VAL A 44 -16.271 7.799 9.699 1.00 0.00 N ATOM 642 CA VAL A 44 -15.400 7.352 10.777 1.00 0.00 C ATOM 643 C VAL A 44 -14.096 8.143 10.793 1.00 0.00 C ATOM 644 O VAL A 44 -13.722 8.725 11.812 1.00 0.00 O ATOM 645 CB VAL A 44 -15.076 5.852 10.651 1.00 0.00 C ATOM 646 CG1 VAL A 44 -14.410 5.341 11.921 1.00 0.00 C ATOM 647 CG2 VAL A 44 -16.337 5.059 10.345 1.00 0.00 C ATOM 0 H VAL A 44 -16.427 7.105 8.968 1.00 0.00 H new ATOM 0 HA VAL A 44 -15.937 7.523 11.710 1.00 0.00 H new ATOM 0 HB VAL A 44 -14.379 5.717 9.824 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -14.188 4.279 11.814 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -13.484 5.890 12.092 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -15.080 5.488 12.768 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -16.090 4.001 10.259 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -17.059 5.199 11.150 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -16.768 5.408 9.406 1.00 0.00 H new ATOM 657 N THR A 45 -13.406 8.158 9.657 1.00 0.00 N ATOM 658 CA THR A 45 -12.143 8.876 9.539 1.00 0.00 C ATOM 659 C THR A 45 -12.377 10.365 9.305 1.00 0.00 C ATOM 660 O THR A 45 -11.582 11.202 9.733 1.00 0.00 O ATOM 661 CB THR A 45 -11.283 8.316 8.391 1.00 0.00 C ATOM 662 OG1 THR A 45 -11.879 8.640 7.130 1.00 0.00 O ATOM 663 CG2 THR A 45 -11.132 6.807 8.513 1.00 0.00 C ATOM 0 H THR A 45 -13.701 7.681 8.805 1.00 0.00 H new ATOM 0 HA THR A 45 -11.612 8.738 10.481 1.00 0.00 H new ATOM 0 HB THR A 45 -10.294 8.770 8.453 1.00 0.00 H new ATOM 0 HG1 THR A 45 -11.419 8.151 6.416 1.00 0.00 H new ATOM 0 HG21 THR A 45 -10.521 6.435 7.691 1.00 0.00 H new ATOM 0 HG22 THR A 45 -10.652 6.565 9.461 1.00 0.00 H new ATOM 0 HG23 THR A 45 -12.115 6.339 8.475 1.00 0.00 H new ATOM 671 N GLY A 46 -13.471 10.687 8.623 1.00 0.00 N ATOM 672 CA GLY A 46 -13.789 12.075 8.344 1.00 0.00 C ATOM 673 C GLY A 46 -12.999 12.628 7.175 1.00 0.00 C ATOM 674 O GLY A 46 -12.756 13.833 7.094 1.00 0.00 O ATOM 0 H GLY A 46 -14.143 10.012 8.259 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -14.855 12.165 8.133 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -13.588 12.676 9.231 1.00 0.00 H new ATOM 678 N LEU A 47 -12.597 11.746 6.267 1.00 0.00 N ATOM 679 CA LEU A 47 -11.828 12.152 5.095 1.00 0.00 C ATOM 680 C LEU A 47 -12.700 12.154 3.844 1.00 0.00 C ATOM 681 O LEU A 47 -13.651 11.379 3.738 1.00 0.00 O ATOM 682 CB LEU A 47 -10.633 11.218 4.896 1.00 0.00 C ATOM 683 CG LEU A 47 -9.699 11.056 6.096 1.00 0.00 C ATOM 684 CD1 LEU A 47 -8.806 9.839 5.918 1.00 0.00 C ATOM 685 CD2 LEU A 47 -8.861 12.311 6.293 1.00 0.00 C ATOM 0 H LEU A 47 -12.790 10.746 6.319 1.00 0.00 H new ATOM 0 HA LEU A 47 -11.465 13.166 5.263 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -11.010 10.233 4.619 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -10.048 11.584 4.053 1.00 0.00 H new ATOM 0 HG LEU A 47 -10.308 10.906 6.988 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -8.149 9.741 6.782 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -9.423 8.945 5.828 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -8.205 9.957 5.016 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -8.202 12.178 7.151 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -8.262 12.492 5.401 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -9.518 13.163 6.469 1.00 0.00 H new ATOM 697 N SER A 48 -12.370 13.028 2.900 1.00 0.00 N ATOM 698 CA SER A 48 -13.125 13.132 1.656 1.00 0.00 C ATOM 699 C SER A 48 -13.279 11.764 0.999 1.00 0.00 C ATOM 700 O SER A 48 -12.354 10.952 1.002 1.00 0.00 O ATOM 701 CB SER A 48 -12.431 14.097 0.693 1.00 0.00 C ATOM 702 OG SER A 48 -12.856 15.431 0.913 1.00 0.00 O ATOM 0 H SER A 48 -11.585 13.675 2.972 1.00 0.00 H new ATOM 0 HA SER A 48 -14.117 13.517 1.893 1.00 0.00 H new ATOM 0 HB2 SER A 48 -11.351 14.030 0.822 1.00 0.00 H new ATOM 0 HB3 SER A 48 -12.648 13.808 -0.335 1.00 0.00 H new ATOM 0 HG SER A 48 -12.397 16.028 0.286 1.00 0.00 H new ATOM 708 N THR A 49 -14.458 11.514 0.436 1.00 0.00 N ATOM 709 CA THR A 49 -14.737 10.245 -0.225 1.00 0.00 C ATOM 710 C THR A 49 -13.566 9.811 -1.098 1.00 0.00 C ATOM 711 O THR A 49 -13.215 8.632 -1.141 1.00 0.00 O ATOM 712 CB THR A 49 -16.007 10.330 -1.092 1.00 0.00 C ATOM 713 OG1 THR A 49 -17.109 10.796 -0.304 1.00 0.00 O ATOM 714 CG2 THR A 49 -16.343 8.974 -1.693 1.00 0.00 C ATOM 0 H THR A 49 -15.235 12.175 0.425 1.00 0.00 H new ATOM 0 HA THR A 49 -14.893 9.507 0.561 1.00 0.00 H new ATOM 0 HB THR A 49 -15.820 11.033 -1.904 1.00 0.00 H new ATOM 0 HG1 THR A 49 -17.912 10.849 -0.863 1.00 0.00 H new ATOM 0 HG21 THR A 49 -17.244 9.059 -2.301 1.00 0.00 H new ATOM 0 HG22 THR A 49 -15.515 8.637 -2.316 1.00 0.00 H new ATOM 0 HG23 THR A 49 -16.512 8.253 -0.893 1.00 0.00 H new ATOM 722 N ARG A 50 -12.965 10.771 -1.793 1.00 0.00 N ATOM 723 CA ARG A 50 -11.832 10.487 -2.667 1.00 0.00 C ATOM 724 C ARG A 50 -10.591 10.138 -1.853 1.00 0.00 C ATOM 725 O ARG A 50 -9.818 9.258 -2.229 1.00 0.00 O ATOM 726 CB ARG A 50 -11.542 11.689 -3.568 1.00 0.00 C ATOM 727 CG ARG A 50 -10.847 11.321 -4.869 1.00 0.00 C ATOM 728 CD ARG A 50 -10.088 12.506 -5.448 1.00 0.00 C ATOM 729 NE ARG A 50 -9.039 12.978 -4.549 1.00 0.00 N ATOM 730 CZ ARG A 50 -7.975 13.660 -4.955 1.00 0.00 C ATOM 731 NH1 ARG A 50 -7.819 13.949 -6.240 1.00 0.00 N ATOM 732 NH2 ARG A 50 -7.064 14.055 -4.075 1.00 0.00 N ATOM 0 H ARG A 50 -13.243 11.752 -1.768 1.00 0.00 H new ATOM 0 HA ARG A 50 -12.091 9.629 -3.288 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -12.480 12.195 -3.797 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -10.921 12.400 -3.023 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -10.157 10.496 -4.694 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -11.585 10.972 -5.591 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -9.646 12.221 -6.403 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -10.785 13.319 -5.650 1.00 0.00 H new ATOM 0 HE ARG A 50 -9.129 12.772 -3.554 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -8.518 13.647 -6.919 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -7.000 14.473 -6.549 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -7.181 13.835 -3.086 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -6.247 14.579 -4.387 1.00 0.00 H new ATOM 746 N GLU A 51 -10.408 10.834 -0.734 1.00 0.00 N ATOM 747 CA GLU A 51 -9.259 10.598 0.132 1.00 0.00 C ATOM 748 C GLU A 51 -9.258 9.163 0.655 1.00 0.00 C ATOM 749 O GLU A 51 -8.215 8.511 0.708 1.00 0.00 O ATOM 750 CB GLU A 51 -9.267 11.579 1.305 1.00 0.00 C ATOM 751 CG GLU A 51 -8.639 12.923 0.978 1.00 0.00 C ATOM 752 CD GLU A 51 -7.128 12.850 0.865 1.00 0.00 C ATOM 753 OE1 GLU A 51 -6.619 11.808 0.402 1.00 0.00 O ATOM 754 OE2 GLU A 51 -6.456 13.833 1.240 1.00 0.00 O ATOM 0 H GLU A 51 -11.040 11.565 -0.407 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.355 10.753 -0.456 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -10.296 11.737 1.628 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -8.734 11.133 2.145 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -9.052 13.294 0.040 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -8.907 13.643 1.751 1.00 0.00 H new ATOM 761 N VAL A 52 -10.435 8.679 1.038 1.00 0.00 N ATOM 762 CA VAL A 52 -10.570 7.322 1.556 1.00 0.00 C ATOM 763 C VAL A 52 -10.210 6.291 0.494 1.00 0.00 C ATOM 764 O VAL A 52 -9.474 5.340 0.762 1.00 0.00 O ATOM 765 CB VAL A 52 -12.003 7.053 2.053 1.00 0.00 C ATOM 766 CG1 VAL A 52 -12.133 5.624 2.559 1.00 0.00 C ATOM 767 CG2 VAL A 52 -12.386 8.048 3.138 1.00 0.00 C ATOM 0 H VAL A 52 -11.308 9.205 1.000 1.00 0.00 H new ATOM 0 HA VAL A 52 -9.879 7.231 2.394 1.00 0.00 H new ATOM 0 HB VAL A 52 -12.689 7.181 1.216 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.152 5.452 2.906 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.903 4.930 1.751 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.437 5.465 3.383 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.401 7.843 3.477 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -11.697 7.954 3.977 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -12.335 9.061 2.738 1.00 0.00 H new ATOM 777 N ARG A 53 -10.732 6.484 -0.713 1.00 0.00 N ATOM 778 CA ARG A 53 -10.466 5.568 -1.816 1.00 0.00 C ATOM 779 C ARG A 53 -9.003 5.642 -2.242 1.00 0.00 C ATOM 780 O ARG A 53 -8.375 4.621 -2.523 1.00 0.00 O ATOM 781 CB ARG A 53 -11.371 5.894 -3.006 1.00 0.00 C ATOM 782 CG ARG A 53 -12.854 5.835 -2.677 1.00 0.00 C ATOM 783 CD ARG A 53 -13.707 6.205 -3.881 1.00 0.00 C ATOM 784 NE ARG A 53 -15.110 5.847 -3.689 1.00 0.00 N ATOM 785 CZ ARG A 53 -15.967 5.673 -4.687 1.00 0.00 C ATOM 786 NH1 ARG A 53 -15.567 5.821 -5.943 1.00 0.00 N ATOM 787 NH2 ARG A 53 -17.229 5.348 -4.432 1.00 0.00 N ATOM 0 H ARG A 53 -11.341 7.266 -0.952 1.00 0.00 H new ATOM 0 HA ARG A 53 -10.677 4.555 -1.474 1.00 0.00 H new ATOM 0 HB2 ARG A 53 -11.128 6.891 -3.374 1.00 0.00 H new ATOM 0 HB3 ARG A 53 -11.159 5.195 -3.815 1.00 0.00 H new ATOM 0 HG2 ARG A 53 -13.114 4.831 -2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 53 -13.072 6.514 -1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 53 -13.628 7.276 -4.065 1.00 0.00 H new ATOM 0 HD3 ARG A 53 -13.322 5.700 -4.767 1.00 0.00 H new ATOM 0 HE ARG A 53 -15.450 5.724 -2.735 1.00 0.00 H new ATOM 0 HH11 ARG A 53 -14.598 6.069 -6.144 1.00 0.00 H new ATOM 0 HH12 ARG A 53 -16.228 5.687 -6.708 1.00 0.00 H new ATOM 0 HH21 ARG A 53 -17.541 5.232 -3.468 1.00 0.00 H new ATOM 0 HH22 ARG A 53 -17.887 5.215 -5.200 1.00 0.00 H new ATOM 801 N LYS A 54 -8.465 6.856 -2.287 1.00 0.00 N ATOM 802 CA LYS A 54 -7.076 7.064 -2.678 1.00 0.00 C ATOM 803 C LYS A 54 -6.133 6.274 -1.775 1.00 0.00 C ATOM 804 O LYS A 54 -5.203 5.624 -2.252 1.00 0.00 O ATOM 805 CB LYS A 54 -6.726 8.553 -2.622 1.00 0.00 C ATOM 806 CG LYS A 54 -5.576 8.943 -3.533 1.00 0.00 C ATOM 807 CD LYS A 54 -5.404 10.451 -3.601 1.00 0.00 C ATOM 808 CE LYS A 54 -3.965 10.835 -3.913 1.00 0.00 C ATOM 809 NZ LYS A 54 -3.584 10.473 -5.306 1.00 0.00 N ATOM 0 H LYS A 54 -8.971 7.712 -2.057 1.00 0.00 H new ATOM 0 HA LYS A 54 -6.955 6.707 -3.701 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -7.607 9.135 -2.894 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -6.472 8.819 -1.596 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -4.654 8.487 -3.172 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.755 8.551 -4.534 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -6.065 10.859 -4.366 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -5.703 10.895 -2.652 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.836 11.908 -3.768 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.296 10.336 -3.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -2.597 10.751 -5.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -3.683 9.446 -5.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.206 10.969 -5.976 1.00 0.00 H new ATOM 823 N TRP A 55 -6.380 6.336 -0.472 1.00 0.00 N ATOM 824 CA TRP A 55 -5.553 5.626 0.496 1.00 0.00 C ATOM 825 C TRP A 55 -5.422 4.153 0.124 1.00 0.00 C ATOM 826 O TRP A 55 -4.319 3.606 0.092 1.00 0.00 O ATOM 827 CB TRP A 55 -6.147 5.758 1.899 1.00 0.00 C ATOM 828 CG TRP A 55 -5.376 5.010 2.944 1.00 0.00 C ATOM 829 CD1 TRP A 55 -4.435 5.522 3.792 1.00 0.00 C ATOM 830 CD2 TRP A 55 -5.479 3.615 3.251 1.00 0.00 C ATOM 831 NE1 TRP A 55 -3.947 4.528 4.607 1.00 0.00 N ATOM 832 CE2 TRP A 55 -4.572 3.350 4.295 1.00 0.00 C ATOM 833 CE3 TRP A 55 -6.250 2.565 2.746 1.00 0.00 C ATOM 834 CZ2 TRP A 55 -4.416 2.078 4.840 1.00 0.00 C ATOM 835 CZ3 TRP A 55 -6.095 1.303 3.288 1.00 0.00 C ATOM 836 CH2 TRP A 55 -5.185 1.068 4.327 1.00 0.00 C ATOM 0 H TRP A 55 -7.146 6.870 -0.062 1.00 0.00 H new ATOM 0 HA TRP A 55 -4.560 6.074 0.485 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -6.185 6.813 2.172 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -7.175 5.394 1.886 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -4.121 6.555 3.818 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -3.235 4.648 5.327 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -6.955 2.736 1.946 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -3.713 1.895 5.639 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -6.685 0.484 2.904 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -5.088 0.071 4.731 1.00 0.00 H new ATOM 847 N PHE A 56 -6.553 3.515 -0.157 1.00 0.00 N ATOM 848 CA PHE A 56 -6.565 2.105 -0.527 1.00 0.00 C ATOM 849 C PHE A 56 -5.430 1.788 -1.498 1.00 0.00 C ATOM 850 O PHE A 56 -4.710 0.804 -1.328 1.00 0.00 O ATOM 851 CB PHE A 56 -7.908 1.731 -1.156 1.00 0.00 C ATOM 852 CG PHE A 56 -8.964 1.376 -0.147 1.00 0.00 C ATOM 853 CD1 PHE A 56 -9.286 2.253 0.876 1.00 0.00 C ATOM 854 CD2 PHE A 56 -9.635 0.166 -0.223 1.00 0.00 C ATOM 855 CE1 PHE A 56 -10.256 1.929 1.806 1.00 0.00 C ATOM 856 CE2 PHE A 56 -10.607 -0.162 0.703 1.00 0.00 C ATOM 857 CZ PHE A 56 -10.917 0.721 1.719 1.00 0.00 C ATOM 0 H PHE A 56 -7.474 3.953 -0.135 1.00 0.00 H new ATOM 0 HA PHE A 56 -6.420 1.517 0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -8.261 2.565 -1.762 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -7.762 0.887 -1.830 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -8.773 3.201 0.948 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -9.396 -0.528 -1.015 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -10.496 2.621 2.600 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -11.124 -1.108 0.632 1.00 0.00 H new ATOM 0 HZ PHE A 56 -11.676 0.466 2.444 1.00 0.00 H new ATOM 867 N SER A 57 -5.280 2.629 -2.516 1.00 0.00 N ATOM 868 CA SER A 57 -4.237 2.437 -3.517 1.00 0.00 C ATOM 869 C SER A 57 -2.853 2.483 -2.876 1.00 0.00 C ATOM 870 O SER A 57 -1.990 1.657 -3.175 1.00 0.00 O ATOM 871 CB SER A 57 -4.342 3.508 -4.605 1.00 0.00 C ATOM 872 OG SER A 57 -3.194 3.505 -5.436 1.00 0.00 O ATOM 0 H SER A 57 -5.867 3.449 -2.669 1.00 0.00 H new ATOM 0 HA SER A 57 -4.377 1.455 -3.968 1.00 0.00 H new ATOM 0 HB2 SER A 57 -5.232 3.332 -5.209 1.00 0.00 H new ATOM 0 HB3 SER A 57 -4.459 4.489 -4.144 1.00 0.00 H new ATOM 0 HG SER A 57 -3.286 4.197 -6.124 1.00 0.00 H new ATOM 878 N ASP A 58 -2.649 3.454 -1.992 1.00 0.00 N ATOM 879 CA ASP A 58 -1.371 3.608 -1.307 1.00 0.00 C ATOM 880 C ASP A 58 -0.933 2.292 -0.672 1.00 0.00 C ATOM 881 O ASP A 58 0.118 1.748 -1.010 1.00 0.00 O ATOM 882 CB ASP A 58 -1.470 4.698 -0.238 1.00 0.00 C ATOM 883 CG ASP A 58 -0.242 4.750 0.650 1.00 0.00 C ATOM 884 OD1 ASP A 58 0.881 4.610 0.120 1.00 0.00 O ATOM 885 OD2 ASP A 58 -0.402 4.932 1.875 1.00 0.00 O ATOM 0 H ASP A 58 -3.352 4.146 -1.733 1.00 0.00 H new ATOM 0 HA ASP A 58 -0.624 3.900 -2.044 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -1.607 5.665 -0.721 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -2.352 4.521 0.377 1.00 0.00 H new ATOM 890 N ARG A 59 -1.745 1.787 0.250 1.00 0.00 N ATOM 891 CA ARG A 59 -1.440 0.536 0.935 1.00 0.00 C ATOM 892 C ARG A 59 -0.973 -0.526 -0.056 1.00 0.00 C ATOM 893 O ARG A 59 0.080 -1.138 0.125 1.00 0.00 O ATOM 894 CB ARG A 59 -2.668 0.034 1.695 1.00 0.00 C ATOM 895 CG ARG A 59 -2.336 -0.942 2.813 1.00 0.00 C ATOM 896 CD ARG A 59 -1.822 -0.219 4.048 1.00 0.00 C ATOM 897 NE ARG A 59 -0.408 0.130 3.930 1.00 0.00 N ATOM 898 CZ ARG A 59 0.189 1.044 4.686 1.00 0.00 C ATOM 899 NH1 ARG A 59 -0.501 1.697 5.611 1.00 0.00 N ATOM 900 NH2 ARG A 59 1.479 1.306 4.518 1.00 0.00 N ATOM 0 H ARG A 59 -2.619 2.224 0.540 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.635 0.726 1.644 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.199 0.888 2.116 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.347 -0.449 0.992 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -3.225 -1.518 3.071 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.585 -1.652 2.467 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.407 0.687 4.207 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -1.968 -0.850 4.924 1.00 0.00 H new ATOM 0 HE ARG A 59 0.151 -0.355 3.228 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -1.493 1.498 5.743 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -0.040 2.399 6.190 1.00 0.00 H new ATOM 0 HH21 ARG A 59 2.013 0.805 3.808 1.00 0.00 H new ATOM 0 HH22 ARG A 59 1.937 2.008 5.099 1.00 0.00 H new ATOM 914 N ARG A 60 -1.763 -0.739 -1.103 1.00 0.00 N ATOM 915 CA ARG A 60 -1.431 -1.729 -2.122 1.00 0.00 C ATOM 916 C ARG A 60 0.036 -1.619 -2.528 1.00 0.00 C ATOM 917 O ARG A 60 0.786 -2.592 -2.449 1.00 0.00 O ATOM 918 CB ARG A 60 -2.326 -1.548 -3.349 1.00 0.00 C ATOM 919 CG ARG A 60 -3.797 -1.816 -3.076 1.00 0.00 C ATOM 920 CD ARG A 60 -4.560 -2.098 -4.360 1.00 0.00 C ATOM 921 NE ARG A 60 -4.227 -3.407 -4.918 1.00 0.00 N ATOM 922 CZ ARG A 60 -4.558 -4.557 -4.343 1.00 0.00 C ATOM 923 NH1 ARG A 60 -5.229 -4.561 -3.199 1.00 0.00 N ATOM 924 NH2 ARG A 60 -4.219 -5.707 -4.912 1.00 0.00 N ATOM 0 H ARG A 60 -2.637 -0.240 -1.268 1.00 0.00 H new ATOM 0 HA ARG A 60 -1.600 -2.720 -1.700 1.00 0.00 H new ATOM 0 HB2 ARG A 60 -2.214 -0.530 -3.722 1.00 0.00 H new ATOM 0 HB3 ARG A 60 -1.984 -2.217 -4.139 1.00 0.00 H new ATOM 0 HG2 ARG A 60 -3.894 -2.666 -2.400 1.00 0.00 H new ATOM 0 HG3 ARG A 60 -4.237 -0.956 -2.572 1.00 0.00 H new ATOM 0 HD2 ARG A 60 -5.631 -2.049 -4.163 1.00 0.00 H new ATOM 0 HD3 ARG A 60 -4.335 -1.323 -5.093 1.00 0.00 H new ATOM 0 HE ARG A 60 -3.712 -3.439 -5.798 1.00 0.00 H new ATOM 0 HH11 ARG A 60 -5.492 -3.679 -2.759 1.00 0.00 H new ATOM 0 HH12 ARG A 60 -5.482 -5.446 -2.759 1.00 0.00 H new ATOM 0 HH21 ARG A 60 -3.703 -5.708 -5.792 1.00 0.00 H new ATOM 0 HH22 ARG A 60 -4.474 -6.590 -4.469 1.00 0.00 H new ATOM 938 N TYR A 61 0.437 -0.430 -2.962 1.00 0.00 N ATOM 939 CA TYR A 61 1.813 -0.194 -3.383 1.00 0.00 C ATOM 940 C TYR A 61 2.798 -0.804 -2.391 1.00 0.00 C ATOM 941 O TYR A 61 3.716 -1.529 -2.775 1.00 0.00 O ATOM 942 CB TYR A 61 2.076 1.306 -3.523 1.00 0.00 C ATOM 943 CG TYR A 61 3.208 1.637 -4.469 1.00 0.00 C ATOM 944 CD1 TYR A 61 3.154 1.265 -5.806 1.00 0.00 C ATOM 945 CD2 TYR A 61 4.333 2.322 -4.025 1.00 0.00 C ATOM 946 CE1 TYR A 61 4.186 1.563 -6.674 1.00 0.00 C ATOM 947 CE2 TYR A 61 5.369 2.626 -4.885 1.00 0.00 C ATOM 948 CZ TYR A 61 5.292 2.245 -6.208 1.00 0.00 C ATOM 949 OH TYR A 61 6.323 2.546 -7.070 1.00 0.00 O ATOM 0 H TYR A 61 -0.171 0.386 -3.032 1.00 0.00 H new ATOM 0 HA TYR A 61 1.957 -0.673 -4.352 1.00 0.00 H new ATOM 0 HB2 TYR A 61 1.167 1.795 -3.873 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.302 1.720 -2.540 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.289 0.733 -6.174 1.00 0.00 H new ATOM 0 HD2 TYR A 61 4.398 2.622 -2.989 1.00 0.00 H new ATOM 0 HE1 TYR A 61 4.128 1.264 -7.710 1.00 0.00 H new ATOM 0 HE2 TYR A 61 6.236 3.160 -4.523 1.00 0.00 H new ATOM 0 HH TYR A 61 7.024 3.029 -6.585 1.00 0.00 H new