USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 346 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 33 CYS SG : rot -50:sc= 1.25 USER MOD Set 1.2: A 38 CYS SG : rot -164:sc= -0.018 USER MOD Set 1.3: A 66 CYS SG : rot -55:sc= -0.501 USER MOD Set 1.4: A 69 CYS SG : rot 148:sc= 1.16 USER MOD Set 2.1: A 19 CYS SG : rot 160:sc= -0.159 USER MOD Set 2.2: A 21 CYS SG : rot -79:sc= 1.01 USER MOD Set 2.3: A 27 THR OG1 : rot 180:sc= -0.157 USER MOD Set 2.4: A 43 HIS : no HE2:sc= -0.163 X(o=-0.3,f=-0.044) USER MOD Set 2.5: A 46 CYS SG : rot -153:sc= -0.838 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.4) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 MET CE :methyl -156:sc= -1.78 (180deg=-3.04!) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.04) USER MOD Single : A 39 HIS : no HD1:sc= -2.42 X(o=-2.4,f=-2) USER MOD Single : A 42 GLN : amide:sc= -2.94 K(o=-2.9,f=-6!) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 19:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 0.485 6.661 4.648 1.00 0.00 N ATOM 193 CA LYS A 16 0.538 6.075 5.982 1.00 0.00 C ATOM 194 C LYS A 16 1.946 5.584 6.305 1.00 0.00 C ATOM 195 O LYS A 16 2.526 5.957 7.325 1.00 0.00 O ATOM 196 CB LYS A 16 -0.455 4.916 6.092 1.00 0.00 C ATOM 197 CG LYS A 16 -0.320 4.119 7.379 1.00 0.00 C ATOM 198 CD LYS A 16 -0.985 4.829 8.546 1.00 0.00 C ATOM 199 CE LYS A 16 -0.009 5.740 9.274 1.00 0.00 C ATOM 200 NZ LYS A 16 0.817 4.992 10.262 1.00 0.00 N ATOM 0 HA LYS A 16 0.267 6.847 6.702 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.469 5.310 6.023 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.315 4.246 5.243 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.769 3.134 7.247 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.735 3.961 7.601 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.830 5.415 8.183 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.384 4.091 9.242 1.00 0.00 H new ATOM 0 HE2 LYS A 16 0.644 6.226 8.549 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.561 6.529 9.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.469 5.648 10.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.196 4.549 10.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 1.363 4.256 9.771 1.00 0.00 H new ATOM 214 N VAL A 17 2.492 4.747 5.428 1.00 0.00 N ATOM 215 CA VAL A 17 3.833 4.208 5.619 1.00 0.00 C ATOM 216 C VAL A 17 3.843 3.129 6.696 1.00 0.00 C ATOM 217 O VAL A 17 4.631 3.188 7.641 1.00 0.00 O ATOM 218 CB VAL A 17 4.833 5.314 6.005 1.00 0.00 C ATOM 219 CG1 VAL A 17 6.263 4.825 5.832 1.00 0.00 C ATOM 220 CG2 VAL A 17 4.585 6.568 5.180 1.00 0.00 C ATOM 0 H VAL A 17 2.026 4.428 4.579 1.00 0.00 H new ATOM 0 HA VAL A 17 4.137 3.770 4.668 1.00 0.00 H new ATOM 0 HB VAL A 17 4.685 5.564 7.056 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.955 5.620 6.109 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.431 3.958 6.471 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.429 4.546 4.791 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.300 7.339 5.466 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.704 6.337 4.122 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.572 6.928 5.361 1.00 0.00 H new ATOM 230 N ARG A 18 2.965 2.143 6.547 1.00 0.00 N ATOM 231 CA ARG A 18 2.872 1.051 7.507 1.00 0.00 C ATOM 232 C ARG A 18 3.871 -0.053 7.173 1.00 0.00 C ATOM 233 O ARG A 18 3.588 -1.238 7.357 1.00 0.00 O ATOM 234 CB ARG A 18 1.453 0.480 7.528 1.00 0.00 C ATOM 235 CG ARG A 18 0.549 1.133 8.560 1.00 0.00 C ATOM 236 CD ARG A 18 0.974 0.780 9.977 1.00 0.00 C ATOM 237 NE ARG A 18 0.772 -0.636 10.272 1.00 0.00 N ATOM 238 CZ ARG A 18 0.637 -1.118 11.502 1.00 0.00 C ATOM 239 NH1 ARG A 18 0.682 -0.302 12.546 1.00 0.00 N ATOM 240 NH2 ARG A 18 0.455 -2.419 11.691 1.00 0.00 N ATOM 0 H ARG A 18 2.308 2.078 5.770 1.00 0.00 H new ATOM 0 HA ARG A 18 3.111 1.448 8.494 1.00 0.00 H new ATOM 0 HB2 ARG A 18 1.008 0.599 6.540 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.504 -0.590 7.728 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.571 2.215 8.431 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -0.480 0.813 8.398 1.00 0.00 H new ATOM 0 HD2 ARG A 18 2.026 1.032 10.114 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.407 1.383 10.686 1.00 0.00 H new ATOM 0 HE ARG A 18 0.732 -1.290 9.491 1.00 0.00 H new ATOM 0 HH11 ARG A 18 0.821 0.699 12.406 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.578 -0.675 13.490 1.00 0.00 H new ATOM 0 HH21 ARG A 18 0.419 -3.050 10.891 1.00 0.00 H new ATOM 0 HH22 ARG A 18 0.352 -2.787 12.636 1.00 0.00 H new ATOM 254 N CYS A 19 5.040 0.343 6.681 1.00 0.00 N ATOM 255 CA CYS A 19 6.081 -0.612 6.319 1.00 0.00 C ATOM 256 C CYS A 19 6.563 -1.381 7.546 1.00 0.00 C ATOM 257 O CYS A 19 6.252 -1.020 8.681 1.00 0.00 O ATOM 258 CB CYS A 19 7.259 0.111 5.662 1.00 0.00 C ATOM 259 SG CYS A 19 8.393 -0.988 4.754 1.00 0.00 S ATOM 0 H CYS A 19 5.290 1.319 6.524 1.00 0.00 H new ATOM 0 HA CYS A 19 5.657 -1.322 5.609 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.872 0.864 4.975 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.821 0.640 6.431 1.00 0.00 H new ATOM 0 HG CYS A 19 9.085 -0.290 3.903 1.00 0.00 H new ATOM 264 N VAL A 20 7.324 -2.445 7.309 1.00 0.00 N ATOM 265 CA VAL A 20 7.850 -3.266 8.393 1.00 0.00 C ATOM 266 C VAL A 20 9.076 -2.618 9.027 1.00 0.00 C ATOM 267 O VAL A 20 9.187 -2.540 10.251 1.00 0.00 O ATOM 268 CB VAL A 20 8.226 -4.675 7.898 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.992 -5.415 7.405 1.00 0.00 C ATOM 270 CG2 VAL A 20 9.280 -4.592 6.805 1.00 0.00 C ATOM 0 H VAL A 20 7.590 -2.759 6.376 1.00 0.00 H new ATOM 0 HA VAL A 20 7.060 -3.350 9.139 1.00 0.00 H new ATOM 0 HB VAL A 20 8.646 -5.235 8.734 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.277 -6.409 7.059 1.00 0.00 H new ATOM 0 HG12 VAL A 20 6.273 -5.507 8.219 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.540 -4.861 6.583 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.534 -5.597 6.467 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.890 -4.015 5.967 1.00 0.00 H new ATOM 0 HG23 VAL A 20 10.173 -4.105 7.197 1.00 0.00 H new ATOM 280 N CYS A 21 9.994 -2.153 8.187 1.00 0.00 N ATOM 281 CA CYS A 21 11.213 -1.511 8.664 1.00 0.00 C ATOM 282 C CYS A 21 10.940 -0.692 9.923 1.00 0.00 C ATOM 283 O CYS A 21 11.784 -0.602 10.813 1.00 0.00 O ATOM 284 CB CYS A 21 11.801 -0.612 7.575 1.00 0.00 C ATOM 285 SG CYS A 21 10.634 0.625 6.923 1.00 0.00 S ATOM 0 H CYS A 21 9.917 -2.209 7.171 1.00 0.00 H new ATOM 0 HA CYS A 21 11.933 -2.292 8.909 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.674 -0.097 7.976 1.00 0.00 H new ATOM 0 HB3 CYS A 21 12.150 -1.236 6.752 1.00 0.00 H new ATOM 0 HG CYS A 21 9.836 0.060 6.067 1.00 0.00 H new ATOM 290 N GLY A 22 9.752 -0.098 9.989 1.00 0.00 N ATOM 291 CA GLY A 22 9.388 0.706 11.141 1.00 0.00 C ATOM 292 C GLY A 22 9.875 2.137 11.027 1.00 0.00 C ATOM 293 O GLY A 22 10.241 2.756 12.025 1.00 0.00 O ATOM 0 H GLY A 22 9.036 -0.159 9.265 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.304 0.702 11.255 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.804 0.254 12.041 1.00 0.00 H new ATOM 297 N ASN A 23 9.880 2.663 9.807 1.00 0.00 N ATOM 298 CA ASN A 23 10.328 4.030 9.566 1.00 0.00 C ATOM 299 C ASN A 23 9.209 4.870 8.959 1.00 0.00 C ATOM 300 O ASN A 23 8.664 4.531 7.908 1.00 0.00 O ATOM 301 CB ASN A 23 11.545 4.034 8.638 1.00 0.00 C ATOM 302 CG ASN A 23 12.848 3.851 9.392 1.00 0.00 C ATOM 303 OD1 ASN A 23 12.853 3.446 10.554 1.00 0.00 O ATOM 304 ND2 ASN A 23 13.960 4.151 8.732 1.00 0.00 N ATOM 0 H ASN A 23 9.579 2.164 8.970 1.00 0.00 H new ATOM 0 HA ASN A 23 10.608 4.468 10.524 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.440 3.237 7.902 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.576 4.974 8.088 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.867 4.049 9.188 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.908 4.484 7.769 1.00 0.00 H new ATOM 311 N SER A 24 8.871 5.968 9.627 1.00 0.00 N ATOM 312 CA SER A 24 7.815 6.856 9.156 1.00 0.00 C ATOM 313 C SER A 24 8.332 7.780 8.057 1.00 0.00 C ATOM 314 O SER A 24 8.043 8.978 8.051 1.00 0.00 O ATOM 315 CB SER A 24 7.260 7.684 10.316 1.00 0.00 C ATOM 316 OG SER A 24 6.888 6.854 11.403 1.00 0.00 O ATOM 0 H SER A 24 9.314 6.264 10.497 1.00 0.00 H new ATOM 0 HA SER A 24 7.015 6.242 8.743 1.00 0.00 H new ATOM 0 HB2 SER A 24 8.010 8.404 10.644 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.395 8.255 9.978 1.00 0.00 H new ATOM 0 HG SER A 24 6.538 7.407 12.132 1.00 0.00 H new ATOM 322 N LEU A 25 9.098 7.216 7.130 1.00 0.00 N ATOM 323 CA LEU A 25 9.656 7.989 6.026 1.00 0.00 C ATOM 324 C LEU A 25 9.180 7.442 4.684 1.00 0.00 C ATOM 325 O LEU A 25 8.691 6.316 4.600 1.00 0.00 O ATOM 326 CB LEU A 25 11.185 7.968 6.084 1.00 0.00 C ATOM 327 CG LEU A 25 11.857 6.677 5.614 1.00 0.00 C ATOM 328 CD1 LEU A 25 12.028 6.685 4.103 1.00 0.00 C ATOM 329 CD2 LEU A 25 13.200 6.493 6.305 1.00 0.00 C ATOM 0 H LEU A 25 9.347 6.227 7.121 1.00 0.00 H new ATOM 0 HA LEU A 25 9.309 9.018 6.123 1.00 0.00 H new ATOM 0 HB2 LEU A 25 11.563 8.792 5.479 1.00 0.00 H new ATOM 0 HB3 LEU A 25 11.492 8.161 7.112 1.00 0.00 H new ATOM 0 HG LEU A 25 11.216 5.837 5.882 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.508 5.759 3.786 1.00 0.00 H new ATOM 0 HD12 LEU A 25 11.051 6.769 3.627 1.00 0.00 H new ATOM 0 HD13 LEU A 25 12.648 7.533 3.811 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.664 5.569 5.959 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.849 7.336 6.069 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.050 6.441 7.383 1.00 0.00 H new ATOM 341 N GLU A 26 9.328 8.248 3.636 1.00 0.00 N ATOM 342 CA GLU A 26 8.914 7.843 2.298 1.00 0.00 C ATOM 343 C GLU A 26 10.058 8.007 1.302 1.00 0.00 C ATOM 344 O GLU A 26 10.961 8.820 1.503 1.00 0.00 O ATOM 345 CB GLU A 26 7.706 8.665 1.844 1.00 0.00 C ATOM 346 CG GLU A 26 6.533 8.608 2.809 1.00 0.00 C ATOM 347 CD GLU A 26 6.726 9.508 4.014 1.00 0.00 C ATOM 348 OE1 GLU A 26 6.718 10.744 3.838 1.00 0.00 O ATOM 349 OE2 GLU A 26 6.885 8.976 5.133 1.00 0.00 O ATOM 0 H GLU A 26 9.731 9.184 3.688 1.00 0.00 H new ATOM 0 HA GLU A 26 8.635 6.790 2.334 1.00 0.00 H new ATOM 0 HB2 GLU A 26 8.011 9.704 1.717 1.00 0.00 H new ATOM 0 HB3 GLU A 26 7.380 8.307 0.867 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.622 8.898 2.285 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.394 7.581 3.146 1.00 0.00 H new ATOM 356 N THR A 27 10.014 7.227 0.226 1.00 0.00 N ATOM 357 CA THR A 27 11.046 7.284 -0.801 1.00 0.00 C ATOM 358 C THR A 27 10.434 7.293 -2.197 1.00 0.00 C ATOM 359 O THR A 27 9.246 7.014 -2.366 1.00 0.00 O ATOM 360 CB THR A 27 12.018 6.094 -0.688 1.00 0.00 C ATOM 361 OG1 THR A 27 11.309 4.863 -0.875 1.00 0.00 O ATOM 362 CG2 THR A 27 12.708 6.086 0.668 1.00 0.00 C ATOM 0 H THR A 27 9.274 6.549 0.044 1.00 0.00 H new ATOM 0 HA THR A 27 11.597 8.211 -0.643 1.00 0.00 H new ATOM 0 HB THR A 27 12.777 6.198 -1.464 1.00 0.00 H new ATOM 0 HG1 THR A 27 11.934 4.111 -0.803 1.00 0.00 H new ATOM 0 HG21 THR A 27 13.389 5.237 0.725 1.00 0.00 H new ATOM 0 HG22 THR A 27 13.270 7.011 0.796 1.00 0.00 H new ATOM 0 HG23 THR A 27 11.960 6.004 1.456 1.00 0.00 H new ATOM 370 N ASP A 28 11.250 7.614 -3.195 1.00 0.00 N ATOM 371 CA ASP A 28 10.788 7.658 -4.577 1.00 0.00 C ATOM 372 C ASP A 28 10.115 6.346 -4.967 1.00 0.00 C ATOM 373 O ASP A 28 9.146 6.335 -5.725 1.00 0.00 O ATOM 374 CB ASP A 28 11.958 7.945 -5.519 1.00 0.00 C ATOM 375 CG ASP A 28 11.502 8.489 -6.859 1.00 0.00 C ATOM 376 OD1 ASP A 28 10.582 9.333 -6.874 1.00 0.00 O ATOM 377 OD2 ASP A 28 12.066 8.072 -7.892 1.00 0.00 O ATOM 0 H ASP A 28 12.235 7.848 -3.072 1.00 0.00 H new ATOM 0 HA ASP A 28 10.056 8.461 -4.664 1.00 0.00 H new ATOM 0 HB2 ASP A 28 12.632 8.662 -5.049 1.00 0.00 H new ATOM 0 HB3 ASP A 28 12.527 7.029 -5.677 1.00 0.00 H new ATOM 382 N SER A 29 10.636 5.241 -4.443 1.00 0.00 N ATOM 383 CA SER A 29 10.089 3.922 -4.740 1.00 0.00 C ATOM 384 C SER A 29 9.145 3.464 -3.633 1.00 0.00 C ATOM 385 O SER A 29 9.560 3.263 -2.492 1.00 0.00 O ATOM 386 CB SER A 29 11.219 2.905 -4.915 1.00 0.00 C ATOM 387 OG SER A 29 11.835 3.042 -6.184 1.00 0.00 O ATOM 0 H SER A 29 11.436 5.233 -3.811 1.00 0.00 H new ATOM 0 HA SER A 29 9.525 3.991 -5.670 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.962 3.043 -4.130 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.824 1.895 -4.806 1.00 0.00 H new ATOM 0 HG SER A 29 12.555 2.383 -6.271 1.00 0.00 H new ATOM 393 N MET A 30 7.872 3.301 -3.979 1.00 0.00 N ATOM 394 CA MET A 30 6.868 2.865 -3.015 1.00 0.00 C ATOM 395 C MET A 30 5.633 2.320 -3.725 1.00 0.00 C ATOM 396 O MET A 30 5.254 2.805 -4.792 1.00 0.00 O ATOM 397 CB MET A 30 6.473 4.025 -2.099 1.00 0.00 C ATOM 398 CG MET A 30 7.593 4.480 -1.177 1.00 0.00 C ATOM 399 SD MET A 30 7.003 5.523 0.170 1.00 0.00 S ATOM 400 CE MET A 30 6.173 4.313 1.198 1.00 0.00 C ATOM 0 H MET A 30 7.511 3.464 -4.919 1.00 0.00 H new ATOM 0 HA MET A 30 7.301 2.066 -2.413 1.00 0.00 H new ATOM 0 HB2 MET A 30 6.153 4.868 -2.711 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.616 3.725 -1.496 1.00 0.00 H new ATOM 0 HG2 MET A 30 8.094 3.606 -0.762 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.336 5.028 -1.757 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.419 4.810 1.809 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.693 3.566 0.566 1.00 0.00 H new ATOM 0 HE3 MET A 30 6.901 3.825 1.846 1.00 0.00 H new ATOM 410 N ILE A 31 5.010 1.310 -3.128 1.00 0.00 N ATOM 411 CA ILE A 31 3.818 0.700 -3.704 1.00 0.00 C ATOM 412 C ILE A 31 2.657 0.722 -2.716 1.00 0.00 C ATOM 413 O ILE A 31 2.838 0.469 -1.525 1.00 0.00 O ATOM 414 CB ILE A 31 4.082 -0.755 -4.135 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.470 -1.606 -2.925 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.172 -0.803 -5.195 1.00 0.00 C ATOM 417 CD1 ILE A 31 5.892 -1.382 -2.459 1.00 0.00 C ATOM 0 H ILE A 31 5.311 0.897 -2.245 1.00 0.00 H new ATOM 0 HA ILE A 31 3.556 1.289 -4.583 1.00 0.00 H new ATOM 0 HB ILE A 31 3.167 -1.164 -4.564 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.788 -1.387 -2.103 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.340 -2.659 -3.175 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.348 -1.838 -5.490 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.859 -0.226 -6.065 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.092 -0.380 -4.791 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.097 -2.018 -1.598 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.582 -1.629 -3.266 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.022 -0.337 -2.177 1.00 0.00 H new ATOM 429 N GLN A 32 1.465 1.026 -3.219 1.00 0.00 N ATOM 430 CA GLN A 32 0.273 1.080 -2.379 1.00 0.00 C ATOM 431 C GLN A 32 -0.422 -0.276 -2.333 1.00 0.00 C ATOM 432 O GLN A 32 -0.364 -1.048 -3.290 1.00 0.00 O ATOM 433 CB GLN A 32 -0.694 2.145 -2.899 1.00 0.00 C ATOM 434 CG GLN A 32 -1.811 2.480 -1.924 1.00 0.00 C ATOM 435 CD GLN A 32 -2.851 3.405 -2.524 1.00 0.00 C ATOM 436 OE1 GLN A 32 -3.413 3.124 -3.583 1.00 0.00 O ATOM 437 NE2 GLN A 32 -3.115 4.518 -1.848 1.00 0.00 N ATOM 0 H GLN A 32 1.298 1.239 -4.203 1.00 0.00 H new ATOM 0 HA GLN A 32 0.583 1.343 -1.368 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.135 3.053 -3.124 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.132 1.800 -3.836 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.294 1.558 -1.600 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.385 2.946 -1.036 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.626 4.712 -0.974 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.807 5.178 -2.203 1.00 0.00 H new ATOM 446 N CYS A 33 -1.078 -0.561 -1.213 1.00 0.00 N ATOM 447 CA CYS A 33 -1.784 -1.825 -1.040 1.00 0.00 C ATOM 448 C CYS A 33 -3.086 -1.833 -1.834 1.00 0.00 C ATOM 449 O CYS A 33 -3.792 -0.828 -1.898 1.00 0.00 O ATOM 450 CB CYS A 33 -2.076 -2.071 0.442 1.00 0.00 C ATOM 451 SG CYS A 33 -2.468 -3.804 0.844 1.00 0.00 S ATOM 0 H CYS A 33 -1.135 0.067 -0.411 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.145 -2.624 -1.415 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.211 -1.760 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.911 -1.441 0.746 1.00 0.00 H new ATOM 0 HG CYS A 33 -3.384 -4.241 0.032 1.00 0.00 H new ATOM 456 N GLU A 34 -3.397 -2.976 -2.438 1.00 0.00 N ATOM 457 CA GLU A 34 -4.614 -3.115 -3.229 1.00 0.00 C ATOM 458 C GLU A 34 -5.847 -2.788 -2.392 1.00 0.00 C ATOM 459 O GLU A 34 -6.683 -1.977 -2.790 1.00 0.00 O ATOM 460 CB GLU A 34 -4.726 -4.535 -3.789 1.00 0.00 C ATOM 461 CG GLU A 34 -4.072 -4.706 -5.149 1.00 0.00 C ATOM 462 CD GLU A 34 -4.666 -3.791 -6.202 1.00 0.00 C ATOM 463 OE1 GLU A 34 -5.748 -4.118 -6.731 1.00 0.00 O ATOM 464 OE2 GLU A 34 -4.047 -2.747 -6.496 1.00 0.00 O ATOM 0 H GLU A 34 -2.823 -3.818 -2.395 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.561 -2.409 -4.058 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.269 -5.231 -3.085 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.779 -4.804 -3.865 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -3.004 -4.508 -5.062 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.178 -5.742 -5.471 1.00 0.00 H new ATOM 471 N ASP A 35 -5.953 -3.426 -1.231 1.00 0.00 N ATOM 472 CA ASP A 35 -7.083 -3.203 -0.337 1.00 0.00 C ATOM 473 C ASP A 35 -7.428 -1.719 -0.256 1.00 0.00 C ATOM 474 O ASP A 35 -6.554 -0.859 -0.138 1.00 0.00 O ATOM 475 CB ASP A 35 -6.770 -3.744 1.059 1.00 0.00 C ATOM 476 CG ASP A 35 -8.022 -4.001 1.874 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.850 -4.832 1.446 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.174 -3.371 2.942 1.00 0.00 O ATOM 0 H ASP A 35 -5.270 -4.101 -0.887 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.944 -3.736 -0.740 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.203 -4.670 0.968 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.136 -3.032 1.587 1.00 0.00 H new ATOM 483 N PRO A 36 -8.731 -1.409 -0.321 1.00 0.00 N ATOM 484 CA PRO A 36 -9.221 -0.029 -0.257 1.00 0.00 C ATOM 485 C PRO A 36 -9.043 0.586 1.127 1.00 0.00 C ATOM 486 O PRO A 36 -8.648 1.744 1.256 1.00 0.00 O ATOM 487 CB PRO A 36 -10.708 -0.164 -0.595 1.00 0.00 C ATOM 488 CG PRO A 36 -11.059 -1.559 -0.207 1.00 0.00 C ATOM 489 CD PRO A 36 -9.827 -2.383 -0.461 1.00 0.00 C ATOM 0 HA PRO A 36 -8.674 0.629 -0.933 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.307 0.562 -0.045 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.890 0.010 -1.655 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.353 -1.610 0.841 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.902 -1.926 -0.793 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.734 -3.199 0.256 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.841 -2.832 -1.454 1.00 0.00 H new ATOM 497 N ARG A 37 -9.338 -0.198 2.160 1.00 0.00 N ATOM 498 CA ARG A 37 -9.211 0.271 3.535 1.00 0.00 C ATOM 499 C ARG A 37 -7.744 0.382 3.938 1.00 0.00 C ATOM 500 O ARG A 37 -7.343 1.337 4.604 1.00 0.00 O ATOM 501 CB ARG A 37 -9.943 -0.676 4.488 1.00 0.00 C ATOM 502 CG ARG A 37 -11.433 -0.788 4.210 1.00 0.00 C ATOM 503 CD ARG A 37 -12.131 -1.647 5.253 1.00 0.00 C ATOM 504 NE ARG A 37 -13.397 -2.184 4.762 1.00 0.00 N ATOM 505 CZ ARG A 37 -13.971 -3.277 5.252 1.00 0.00 C ATOM 506 NH1 ARG A 37 -13.396 -3.945 6.242 1.00 0.00 N ATOM 507 NH2 ARG A 37 -15.124 -3.703 4.752 1.00 0.00 N ATOM 0 H ARG A 37 -9.666 -1.160 2.071 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.663 1.261 3.599 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -9.494 -1.667 4.419 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -9.798 -0.331 5.512 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -11.878 0.207 4.199 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -11.588 -1.217 3.220 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -11.476 -2.469 5.542 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -12.312 -1.053 6.149 1.00 0.00 H new ATOM 0 HE ARG A 37 -13.866 -1.693 4.001 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.510 -3.620 6.630 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.839 -4.784 6.616 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -15.570 -3.191 3.991 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.564 -4.542 5.129 1.00 0.00 H new ATOM 521 N CYS A 38 -6.947 -0.601 3.531 1.00 0.00 N ATOM 522 CA CYS A 38 -5.525 -0.615 3.849 1.00 0.00 C ATOM 523 C CYS A 38 -4.800 0.535 3.155 1.00 0.00 C ATOM 524 O CYS A 38 -4.261 1.429 3.809 1.00 0.00 O ATOM 525 CB CYS A 38 -4.901 -1.949 3.436 1.00 0.00 C ATOM 526 SG CYS A 38 -3.499 -2.469 4.476 1.00 0.00 S ATOM 0 H CYS A 38 -7.263 -1.399 2.980 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.419 -0.490 4.927 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.669 -2.722 3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.565 -1.876 2.402 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.829 -3.402 3.867 1.00 0.00 H new ATOM 531 N HIS A 39 -4.791 0.505 1.826 1.00 0.00 N ATOM 532 CA HIS A 39 -4.134 1.544 1.042 1.00 0.00 C ATOM 533 C HIS A 39 -2.905 2.079 1.771 1.00 0.00 C ATOM 534 O HIS A 39 -2.705 3.290 1.867 1.00 0.00 O ATOM 535 CB HIS A 39 -5.108 2.688 0.754 1.00 0.00 C ATOM 536 CG HIS A 39 -5.937 2.472 -0.475 1.00 0.00 C ATOM 537 ND1 HIS A 39 -7.169 3.062 -0.664 1.00 0.00 N ATOM 538 CD2 HIS A 39 -5.704 1.728 -1.581 1.00 0.00 C ATOM 539 CE1 HIS A 39 -7.658 2.689 -1.833 1.00 0.00 C ATOM 540 NE2 HIS A 39 -6.789 1.879 -2.409 1.00 0.00 N ATOM 0 H HIS A 39 -5.231 -0.228 1.270 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.812 1.104 0.098 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.769 2.816 1.611 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.545 3.615 0.645 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.828 1.127 -1.776 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.607 2.995 -2.247 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -6.905 1.437 -3.321 1.00 0.00 H new ATOM 549 N VAL A 40 -2.085 1.168 2.285 1.00 0.00 N ATOM 550 CA VAL A 40 -0.875 1.547 3.005 1.00 0.00 C ATOM 551 C VAL A 40 0.335 1.560 2.078 1.00 0.00 C ATOM 552 O VAL A 40 0.526 0.644 1.278 1.00 0.00 O ATOM 553 CB VAL A 40 -0.598 0.591 4.180 1.00 0.00 C ATOM 554 CG1 VAL A 40 -1.741 0.632 5.183 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.373 -0.825 3.672 1.00 0.00 C ATOM 0 H VAL A 40 -2.237 0.162 2.216 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.041 2.551 3.395 1.00 0.00 H new ATOM 0 HB VAL A 40 0.309 0.919 4.687 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.527 -0.050 6.006 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.849 1.645 5.570 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.666 0.330 4.693 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.179 -1.488 4.515 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.261 -1.166 3.140 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.482 -0.838 2.996 1.00 0.00 H new ATOM 565 N TRP A 41 1.150 2.603 2.192 1.00 0.00 N ATOM 566 CA TRP A 41 2.343 2.734 1.364 1.00 0.00 C ATOM 567 C TRP A 41 3.520 1.989 1.983 1.00 0.00 C ATOM 568 O TRP A 41 3.772 2.097 3.183 1.00 0.00 O ATOM 569 CB TRP A 41 2.699 4.210 1.177 1.00 0.00 C ATOM 570 CG TRP A 41 1.694 4.965 0.362 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.526 5.517 0.807 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.766 5.249 -1.039 1.00 0.00 C ATOM 573 NE1 TRP A 41 -0.131 6.127 -0.234 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.609 5.978 -1.377 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.697 4.961 -2.041 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.359 6.419 -2.674 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.447 5.400 -3.328 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.287 6.123 -3.635 1.00 0.00 C ATOM 0 H TRP A 41 1.006 3.370 2.849 1.00 0.00 H new ATOM 0 HA TRP A 41 2.130 2.293 0.391 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.790 4.681 2.156 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.675 4.283 0.696 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.172 5.479 1.827 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -1.026 6.613 -0.167 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.595 4.406 -1.814 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.536 6.975 -2.913 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.159 5.182 -4.111 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.122 6.453 -4.650 1.00 0.00 H new ATOM 589 N GLN A 42 4.237 1.233 1.158 1.00 0.00 N ATOM 590 CA GLN A 42 5.388 0.470 1.626 1.00 0.00 C ATOM 591 C GLN A 42 6.563 0.612 0.665 1.00 0.00 C ATOM 592 O GLN A 42 6.377 0.750 -0.545 1.00 0.00 O ATOM 593 CB GLN A 42 5.018 -1.006 1.784 1.00 0.00 C ATOM 594 CG GLN A 42 3.891 -1.248 2.775 1.00 0.00 C ATOM 595 CD GLN A 42 3.620 -2.722 3.001 1.00 0.00 C ATOM 596 OE1 GLN A 42 3.426 -3.482 2.052 1.00 0.00 O ATOM 597 NE2 GLN A 42 3.605 -3.134 4.264 1.00 0.00 N ATOM 0 H GLN A 42 4.041 1.132 0.162 1.00 0.00 H new ATOM 0 HA GLN A 42 5.686 0.868 2.596 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.728 -1.405 0.812 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.899 -1.560 2.106 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.142 -0.778 3.726 1.00 0.00 H new ATOM 0 HG3 GLN A 42 2.983 -0.767 2.411 1.00 0.00 H new ATOM 0 HE21 GLN A 42 3.771 -2.469 5.019 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.428 -4.115 4.478 1.00 0.00 H new ATOM 606 N HIS A 43 7.775 0.577 1.210 1.00 0.00 N ATOM 607 CA HIS A 43 8.982 0.701 0.400 1.00 0.00 C ATOM 608 C HIS A 43 9.211 -0.558 -0.430 1.00 0.00 C ATOM 609 O HIS A 43 9.231 -1.669 0.100 1.00 0.00 O ATOM 610 CB HIS A 43 10.195 0.966 1.292 1.00 0.00 C ATOM 611 CG HIS A 43 10.101 2.243 2.068 1.00 0.00 C ATOM 612 ND1 HIS A 43 10.118 2.290 3.447 1.00 0.00 N ATOM 613 CD2 HIS A 43 9.990 3.526 1.652 1.00 0.00 C ATOM 614 CE1 HIS A 43 10.020 3.546 3.844 1.00 0.00 C ATOM 615 NE2 HIS A 43 9.942 4.316 2.774 1.00 0.00 N ATOM 0 H HIS A 43 7.947 0.464 2.209 1.00 0.00 H new ATOM 0 HA HIS A 43 8.849 1.543 -0.279 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.312 0.135 1.988 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.092 0.992 0.673 1.00 0.00 H new ATOM 0 HD1 HIS A 43 10.194 1.481 4.064 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.947 3.865 0.628 1.00 0.00 H new ATOM 0 HE1 HIS A 43 10.006 3.885 4.869 1.00 0.00 H new ATOM 623 N VAL A 44 9.382 -0.377 -1.736 1.00 0.00 N ATOM 624 CA VAL A 44 9.610 -1.498 -2.640 1.00 0.00 C ATOM 625 C VAL A 44 10.760 -2.372 -2.153 1.00 0.00 C ATOM 626 O VAL A 44 10.682 -3.599 -2.194 1.00 0.00 O ATOM 627 CB VAL A 44 9.919 -1.013 -4.069 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.225 -2.192 -4.979 1.00 0.00 C ATOM 629 CG2 VAL A 44 8.759 -0.194 -4.615 1.00 0.00 C ATOM 0 H VAL A 44 9.367 0.536 -2.191 1.00 0.00 H new ATOM 0 HA VAL A 44 8.692 -2.085 -2.654 1.00 0.00 H new ATOM 0 HB VAL A 44 10.801 -0.374 -4.035 1.00 0.00 H new ATOM 0 HG11 VAL A 44 10.441 -1.829 -5.984 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.090 -2.733 -4.595 1.00 0.00 H new ATOM 0 HG13 VAL A 44 9.364 -2.860 -5.011 1.00 0.00 H new ATOM 0 HG21 VAL A 44 8.994 0.141 -5.625 1.00 0.00 H new ATOM 0 HG22 VAL A 44 7.858 -0.808 -4.636 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.592 0.673 -3.975 1.00 0.00 H new ATOM 639 N GLY A 45 11.829 -1.730 -1.690 1.00 0.00 N ATOM 640 CA GLY A 45 12.981 -2.465 -1.200 1.00 0.00 C ATOM 641 C GLY A 45 12.813 -2.916 0.237 1.00 0.00 C ATOM 642 O GLY A 45 13.793 -3.072 0.966 1.00 0.00 O ATOM 0 H GLY A 45 11.918 -0.715 -1.646 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.149 -3.336 -1.834 1.00 0.00 H new ATOM 0 HA3 GLY A 45 13.869 -1.838 -1.279 1.00 0.00 H new ATOM 646 N CYS A 46 11.566 -3.124 0.648 1.00 0.00 N ATOM 647 CA CYS A 46 11.272 -3.557 2.009 1.00 0.00 C ATOM 648 C CYS A 46 10.353 -4.776 2.005 1.00 0.00 C ATOM 649 O CYS A 46 10.535 -5.707 2.789 1.00 0.00 O ATOM 650 CB CYS A 46 10.624 -2.419 2.800 1.00 0.00 C ATOM 651 SG CYS A 46 11.815 -1.325 3.639 1.00 0.00 S ATOM 0 H CYS A 46 10.743 -3.000 0.058 1.00 0.00 H new ATOM 0 HA CYS A 46 12.212 -3.833 2.487 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.013 -1.822 2.123 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.951 -2.845 3.544 1.00 0.00 H new ATOM 0 HG CYS A 46 11.250 -0.783 4.677 1.00 0.00 H new ATOM 656 N VAL A 47 9.365 -4.762 1.116 1.00 0.00 N ATOM 657 CA VAL A 47 8.418 -5.866 1.008 1.00 0.00 C ATOM 658 C VAL A 47 8.613 -6.631 -0.296 1.00 0.00 C ATOM 659 O VAL A 47 8.670 -7.861 -0.302 1.00 0.00 O ATOM 660 CB VAL A 47 6.963 -5.366 1.085 1.00 0.00 C ATOM 661 CG1 VAL A 47 6.678 -4.761 2.451 1.00 0.00 C ATOM 662 CG2 VAL A 47 6.687 -4.360 -0.021 1.00 0.00 C ATOM 0 H VAL A 47 9.199 -3.999 0.460 1.00 0.00 H new ATOM 0 HA VAL A 47 8.610 -6.532 1.849 1.00 0.00 H new ATOM 0 HB VAL A 47 6.296 -6.217 0.945 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.646 -4.413 2.487 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.834 -5.515 3.223 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.350 -3.920 2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 47 5.655 -4.017 0.048 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.360 -3.509 0.085 1.00 0.00 H new ATOM 0 HG23 VAL A 47 6.848 -4.832 -0.990 1.00 0.00 H new ATOM 672 N ILE A 48 8.714 -5.896 -1.398 1.00 0.00 N ATOM 673 CA ILE A 48 8.904 -6.506 -2.708 1.00 0.00 C ATOM 674 C ILE A 48 10.255 -7.207 -2.797 1.00 0.00 C ATOM 675 O ILE A 48 11.304 -6.579 -2.647 1.00 0.00 O ATOM 676 CB ILE A 48 8.805 -5.461 -3.835 1.00 0.00 C ATOM 677 CG1 ILE A 48 7.475 -4.710 -3.748 1.00 0.00 C ATOM 678 CG2 ILE A 48 8.953 -6.131 -5.193 1.00 0.00 C ATOM 679 CD1 ILE A 48 6.266 -5.596 -3.955 1.00 0.00 C ATOM 0 H ILE A 48 8.667 -4.877 -1.410 1.00 0.00 H new ATOM 0 HA ILE A 48 8.108 -7.240 -2.833 1.00 0.00 H new ATOM 0 HB ILE A 48 9.615 -4.742 -3.716 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.401 -4.230 -2.772 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.466 -3.916 -4.495 1.00 0.00 H new ATOM 0 HG21 ILE A 48 8.881 -5.380 -5.979 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.923 -6.625 -5.251 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.161 -6.869 -5.323 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.359 -4.997 -3.880 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.317 -6.056 -4.942 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.251 -6.375 -3.192 1.00 0.00 H new ATOM 850 N LEU A 60 6.019 -1.748 -11.274 1.00 0.00 N ATOM 851 CA LEU A 60 5.176 -1.942 -10.099 1.00 0.00 C ATOM 852 C LEU A 60 4.189 -3.083 -10.320 1.00 0.00 C ATOM 853 O LEU A 60 3.638 -3.259 -11.407 1.00 0.00 O ATOM 854 CB LEU A 60 4.419 -0.653 -9.773 1.00 0.00 C ATOM 855 CG LEU A 60 5.270 0.610 -9.638 1.00 0.00 C ATOM 856 CD1 LEU A 60 4.385 1.846 -9.586 1.00 0.00 C ATOM 857 CD2 LEU A 60 6.150 0.530 -8.399 1.00 0.00 C ATOM 0 HA LEU A 60 5.820 -2.201 -9.258 1.00 0.00 H new ATOM 0 HB2 LEU A 60 3.676 -0.485 -10.553 1.00 0.00 H new ATOM 0 HB3 LEU A 60 3.874 -0.801 -8.841 1.00 0.00 H new ATOM 0 HG LEU A 60 5.915 0.686 -10.513 1.00 0.00 H new ATOM 0 HD11 LEU A 60 5.008 2.736 -9.490 1.00 0.00 H new ATOM 0 HD12 LEU A 60 3.797 1.912 -10.502 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.715 1.778 -8.729 1.00 0.00 H new ATOM 0 HD21 LEU A 60 6.749 1.437 -8.319 1.00 0.00 H new ATOM 0 HD22 LEU A 60 5.523 0.430 -7.513 1.00 0.00 H new ATOM 0 HD23 LEU A 60 6.810 -0.334 -8.476 1.00 0.00 H new ATOM 869 N PRO A 61 3.957 -3.878 -9.264 1.00 0.00 N ATOM 870 CA PRO A 61 3.033 -5.015 -9.317 1.00 0.00 C ATOM 871 C PRO A 61 1.577 -4.574 -9.430 1.00 0.00 C ATOM 872 O PRO A 61 1.029 -3.971 -8.507 1.00 0.00 O ATOM 873 CB PRO A 61 3.274 -5.729 -7.985 1.00 0.00 C ATOM 874 CG PRO A 61 3.787 -4.669 -7.073 1.00 0.00 C ATOM 875 CD PRO A 61 4.578 -3.727 -7.938 1.00 0.00 C ATOM 0 HA PRO A 61 3.208 -5.643 -10.191 1.00 0.00 H new ATOM 0 HB2 PRO A 61 2.354 -6.171 -7.601 1.00 0.00 H new ATOM 0 HB3 PRO A 61 3.995 -6.539 -8.095 1.00 0.00 H new ATOM 0 HG2 PRO A 61 2.967 -4.149 -6.578 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.412 -5.097 -6.289 1.00 0.00 H new ATOM 0 HD2 PRO A 61 4.512 -2.700 -7.578 1.00 0.00 H new ATOM 0 HD3 PRO A 61 5.635 -3.991 -7.957 1.00 0.00 H new ATOM 883 N GLU A 62 0.957 -4.880 -10.565 1.00 0.00 N ATOM 884 CA GLU A 62 -0.435 -4.514 -10.797 1.00 0.00 C ATOM 885 C GLU A 62 -1.247 -4.621 -9.509 1.00 0.00 C ATOM 886 O GLU A 62 -1.908 -3.667 -9.098 1.00 0.00 O ATOM 887 CB GLU A 62 -1.048 -5.410 -11.875 1.00 0.00 C ATOM 888 CG GLU A 62 -2.446 -4.988 -12.294 1.00 0.00 C ATOM 889 CD GLU A 62 -2.752 -5.335 -13.738 1.00 0.00 C ATOM 890 OE1 GLU A 62 -2.002 -4.886 -14.629 1.00 0.00 O ATOM 891 OE2 GLU A 62 -3.743 -6.058 -13.977 1.00 0.00 O ATOM 0 H GLU A 62 1.396 -5.380 -11.338 1.00 0.00 H new ATOM 0 HA GLU A 62 -0.460 -3.479 -11.138 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.399 -5.407 -12.751 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.082 -6.435 -11.507 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -3.177 -5.471 -11.645 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -2.555 -3.913 -12.152 1.00 0.00 H new ATOM 898 N SER A 63 -1.192 -5.789 -8.877 1.00 0.00 N ATOM 899 CA SER A 63 -1.926 -6.023 -7.639 1.00 0.00 C ATOM 900 C SER A 63 -0.989 -6.505 -6.535 1.00 0.00 C ATOM 901 O SER A 63 -0.471 -7.621 -6.588 1.00 0.00 O ATOM 902 CB SER A 63 -3.036 -7.051 -7.865 1.00 0.00 C ATOM 903 OG SER A 63 -4.225 -6.426 -8.316 1.00 0.00 O ATOM 0 H SER A 63 -0.647 -6.588 -9.202 1.00 0.00 H new ATOM 0 HA SER A 63 -2.373 -5.079 -7.327 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.709 -7.789 -8.597 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.233 -7.588 -6.937 1.00 0.00 H new ATOM 0 HG SER A 63 -4.919 -7.104 -8.455 1.00 0.00 H new ATOM 909 N PHE A 64 -0.775 -5.656 -5.536 1.00 0.00 N ATOM 910 CA PHE A 64 0.100 -5.993 -4.420 1.00 0.00 C ATOM 911 C PHE A 64 -0.689 -6.077 -3.116 1.00 0.00 C ATOM 912 O PHE A 64 -1.821 -5.602 -3.032 1.00 0.00 O ATOM 913 CB PHE A 64 1.216 -4.955 -4.287 1.00 0.00 C ATOM 914 CG PHE A 64 2.151 -5.222 -3.142 1.00 0.00 C ATOM 915 CD1 PHE A 64 2.839 -6.421 -3.057 1.00 0.00 C ATOM 916 CD2 PHE A 64 2.340 -4.273 -2.149 1.00 0.00 C ATOM 917 CE1 PHE A 64 3.700 -6.670 -2.005 1.00 0.00 C ATOM 918 CE2 PHE A 64 3.199 -4.516 -1.095 1.00 0.00 C ATOM 919 CZ PHE A 64 3.879 -5.716 -1.022 1.00 0.00 C ATOM 0 H PHE A 64 -1.196 -4.729 -5.476 1.00 0.00 H new ATOM 0 HA PHE A 64 0.543 -6.969 -4.620 1.00 0.00 H new ATOM 0 HB2 PHE A 64 1.788 -4.928 -5.214 1.00 0.00 H new ATOM 0 HB3 PHE A 64 0.770 -3.969 -4.159 1.00 0.00 H new ATOM 0 HD1 PHE A 64 2.701 -7.171 -3.822 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.810 -3.334 -2.200 1.00 0.00 H new ATOM 0 HE1 PHE A 64 4.232 -7.608 -1.952 1.00 0.00 H new ATOM 0 HE2 PHE A 64 3.339 -3.768 -0.328 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.550 -5.908 -0.198 1.00 0.00 H new ATOM 929 N TYR A 65 -0.082 -6.686 -2.103 1.00 0.00 N ATOM 930 CA TYR A 65 -0.728 -6.835 -0.804 1.00 0.00 C ATOM 931 C TYR A 65 0.306 -6.873 0.317 1.00 0.00 C ATOM 932 O TYR A 65 1.094 -7.814 0.420 1.00 0.00 O ATOM 933 CB TYR A 65 -1.574 -8.109 -0.776 1.00 0.00 C ATOM 934 CG TYR A 65 -2.949 -7.936 -1.380 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.799 -6.927 -0.945 1.00 0.00 C ATOM 936 CD2 TYR A 65 -3.400 -8.782 -2.386 1.00 0.00 C ATOM 937 CE1 TYR A 65 -5.056 -6.765 -1.493 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.655 -8.627 -2.941 1.00 0.00 C ATOM 939 CZ TYR A 65 -5.480 -7.617 -2.492 1.00 0.00 C ATOM 940 OH TYR A 65 -6.731 -7.461 -3.041 1.00 0.00 O ATOM 0 H TYR A 65 0.856 -7.084 -2.156 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.376 -5.973 -0.647 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.047 -8.897 -1.314 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.679 -8.443 0.256 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.471 -6.257 -0.164 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.758 -9.575 -2.740 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.704 -5.976 -1.142 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.989 -9.293 -3.723 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.872 -8.142 -3.732 1.00 0.00 H new ATOM 950 N CYS A 66 0.296 -5.843 1.157 1.00 0.00 N ATOM 951 CA CYS A 66 1.231 -5.756 2.272 1.00 0.00 C ATOM 952 C CYS A 66 1.292 -7.076 3.035 1.00 0.00 C ATOM 953 O CYS A 66 0.539 -8.006 2.747 1.00 0.00 O ATOM 954 CB CYS A 66 0.825 -4.625 3.218 1.00 0.00 C ATOM 955 SG CYS A 66 -0.659 -4.984 4.212 1.00 0.00 S ATOM 0 H CYS A 66 -0.350 -5.057 1.086 1.00 0.00 H new ATOM 0 HA CYS A 66 2.221 -5.544 1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.656 -4.412 3.890 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.648 -3.722 2.633 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.641 -5.310 3.424 1.00 0.00 H new ATOM 960 N GLU A 67 2.194 -7.149 4.009 1.00 0.00 N ATOM 961 CA GLU A 67 2.353 -8.355 4.813 1.00 0.00 C ATOM 962 C GLU A 67 1.088 -8.644 5.617 1.00 0.00 C ATOM 963 O GLU A 67 0.776 -9.799 5.910 1.00 0.00 O ATOM 964 CB GLU A 67 3.548 -8.212 5.757 1.00 0.00 C ATOM 965 CG GLU A 67 3.404 -7.074 6.754 1.00 0.00 C ATOM 966 CD GLU A 67 3.685 -5.718 6.137 1.00 0.00 C ATOM 967 OE1 GLU A 67 4.697 -5.593 5.415 1.00 0.00 O ATOM 968 OE2 GLU A 67 2.893 -4.782 6.375 1.00 0.00 O ATOM 0 H GLU A 67 2.825 -6.388 4.260 1.00 0.00 H new ATOM 0 HA GLU A 67 2.532 -9.190 4.136 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.683 -9.146 6.302 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.450 -8.054 5.166 1.00 0.00 H new ATOM 0 HG2 GLU A 67 2.394 -7.080 7.163 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.087 -7.238 7.588 1.00 0.00 H new ATOM 975 N ILE A 68 0.365 -7.587 5.971 1.00 0.00 N ATOM 976 CA ILE A 68 -0.866 -7.727 6.740 1.00 0.00 C ATOM 977 C ILE A 68 -1.990 -8.294 5.880 1.00 0.00 C ATOM 978 O ILE A 68 -2.868 -9.002 6.374 1.00 0.00 O ATOM 979 CB ILE A 68 -1.317 -6.378 7.329 1.00 0.00 C ATOM 980 CG1 ILE A 68 -0.172 -5.728 8.109 1.00 0.00 C ATOM 981 CG2 ILE A 68 -2.532 -6.571 8.225 1.00 0.00 C ATOM 982 CD1 ILE A 68 -0.269 -4.221 8.182 1.00 0.00 C ATOM 0 H ILE A 68 0.610 -6.625 5.738 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.652 -8.418 7.556 1.00 0.00 H new ATOM 0 HB ILE A 68 -1.595 -5.716 6.509 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -0.157 -6.132 9.121 1.00 0.00 H new ATOM 0 HG13 ILE A 68 0.775 -6.001 7.643 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.839 -5.608 8.634 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.350 -6.995 7.643 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -2.278 -7.248 9.041 1.00 0.00 H new ATOM 0 HD11 ILE A 68 0.575 -3.829 8.749 1.00 0.00 H new ATOM 0 HD12 ILE A 68 -0.253 -3.806 7.174 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -1.199 -3.940 8.675 1.00 0.00 H new ATOM 994 N CYS A 69 -1.956 -7.982 4.589 1.00 0.00 N ATOM 995 CA CYS A 69 -2.970 -8.461 3.658 1.00 0.00 C ATOM 996 C CYS A 69 -2.695 -9.906 3.250 1.00 0.00 C ATOM 997 O CYS A 69 -3.599 -10.742 3.241 1.00 0.00 O ATOM 998 CB CYS A 69 -3.015 -7.569 2.416 1.00 0.00 C ATOM 999 SG CYS A 69 -3.922 -6.007 2.655 1.00 0.00 S ATOM 0 H CYS A 69 -1.236 -7.398 4.163 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.936 -8.421 4.161 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -1.994 -7.341 2.109 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.477 -8.124 1.600 1.00 0.00 H new ATOM 0 HG CYS A 69 -3.383 -5.076 1.924 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.442 -10.191 2.914 1.00 0.00 N ATOM 1005 CA ARG A 70 -1.047 -11.534 2.505 1.00 0.00 C ATOM 1006 C ARG A 70 -1.337 -12.546 3.610 1.00 0.00 C ATOM 1007 O ARG A 70 -1.883 -13.620 3.355 1.00 0.00 O ATOM 1008 CB ARG A 70 0.440 -11.565 2.147 1.00 0.00 C ATOM 1009 CG ARG A 70 1.358 -11.538 3.357 1.00 0.00 C ATOM 1010 CD ARG A 70 2.822 -11.592 2.947 1.00 0.00 C ATOM 1011 NE ARG A 70 3.302 -12.965 2.813 1.00 0.00 N ATOM 1012 CZ ARG A 70 3.573 -13.754 3.847 1.00 0.00 C ATOM 1013 NH1 ARG A 70 3.411 -13.308 5.085 1.00 0.00 N ATOM 1014 NH2 ARG A 70 4.006 -14.991 3.643 1.00 0.00 N ATOM 0 H ARG A 70 -0.682 -9.510 2.917 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.631 -11.805 1.625 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.646 -12.463 1.565 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.669 -10.712 1.508 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.174 -10.632 3.935 1.00 0.00 H new ATOM 0 HG3 ARG A 70 1.130 -12.383 4.007 1.00 0.00 H new ATOM 0 HD2 ARG A 70 2.953 -11.068 2.000 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.426 -11.067 3.688 1.00 0.00 H new ATOM 0 HE ARG A 70 3.437 -13.339 1.874 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.078 -12.357 5.245 1.00 0.00 H new ATOM 0 HH12 ARG A 70 3.620 -13.916 5.877 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.131 -15.337 2.692 1.00 0.00 H new ATOM 0 HH22 ARG A 70 4.214 -15.596 4.437 1.00 0.00 H new ATOM 1028 N LEU A 71 -0.967 -12.197 4.837 1.00 0.00 N ATOM 1029 CA LEU A 71 -1.186 -13.074 5.981 1.00 0.00 C ATOM 1030 C LEU A 71 -2.657 -13.462 6.096 1.00 0.00 C ATOM 1031 O LEU A 71 -2.987 -14.585 6.480 1.00 0.00 O ATOM 1032 CB LEU A 71 -0.724 -12.390 7.269 1.00 0.00 C ATOM 1033 CG LEU A 71 -1.791 -11.603 8.031 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -2.643 -12.538 8.876 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -1.146 -10.534 8.900 1.00 0.00 C ATOM 0 H LEU A 71 -0.514 -11.312 5.065 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.601 -13.981 5.829 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -0.317 -13.151 7.935 1.00 0.00 H new ATOM 0 HB3 LEU A 71 0.093 -11.712 7.024 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.439 -11.111 7.306 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.397 -11.960 9.411 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.135 -13.266 8.230 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.009 -13.059 9.593 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -1.920 -9.984 9.435 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.474 -11.005 9.618 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.581 -9.846 8.271 1.00 0.00 H new ATOM 1047 N THR A 72 -3.538 -12.525 5.760 1.00 0.00 N ATOM 1048 CA THR A 72 -4.974 -12.768 5.824 1.00 0.00 C ATOM 1049 C THR A 72 -5.461 -13.517 4.589 1.00 0.00 C ATOM 1050 O THR A 72 -6.274 -14.436 4.689 1.00 0.00 O ATOM 1051 CB THR A 72 -5.762 -11.451 5.956 1.00 0.00 C ATOM 1052 OG1 THR A 72 -5.311 -10.511 4.974 1.00 0.00 O ATOM 1053 CG2 THR A 72 -5.596 -10.858 7.347 1.00 0.00 C ATOM 0 H THR A 72 -3.282 -11.591 5.441 1.00 0.00 H new ATOM 0 HA THR A 72 -5.151 -13.379 6.709 1.00 0.00 H new ATOM 0 HB THR A 72 -6.818 -11.667 5.794 1.00 0.00 H new ATOM 0 HG1 THR A 72 -4.834 -10.986 4.262 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.161 -9.929 7.416 1.00 0.00 H new ATOM 0 HG22 THR A 72 -5.966 -11.564 8.090 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.541 -10.656 7.533 1.00 0.00 H new