USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=14 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 19 CYS SG : rot 174:sc= 0.385 USER MOD Set 1.2: A 21 CYS SG : rot -90:sc= -0.726 USER MOD Set 1.3: A 30 MET CE :methyl -139:sc= -0.589 (180deg=-2.71!) USER MOD Set 1.4: A 42 GLN : amide:sc= -3.23! C(o=-7!,f=-8.2!) USER MOD Set 1.5: A 43 HIS : no HD1:sc= -1.85 K(o=-7,f=-6.4) USER MOD Set 1.6: A 46 CYS SG : rot -148:sc= -1.03 USER MOD Set 2.1: A 33 CYS SG : rot 140:sc= 1 USER MOD Set 2.2: A 38 CYS SG : rot 150:sc= -0.665 USER MOD Set 2.3: A 66 CYS SG : rot -132:sc= -0.281 USER MOD Set 2.4: A 69 CYS SG : rot 146:sc= 0.832 USER MOD Set 3.1: A 27 THR OG1 : rot 180:sc= -0.278 USER MOD Set 3.2: A 29 SER OG : rot 42:sc= 0.753 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN : amide:sc= -2.57! K(o=-2.6!,f=-0.49) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 HIS : no HD1:sc= -2.96 X(o=-3,f=-3!) USER MOD Single : A 63 SER OG : rot 180:sc= -0.791 USER MOD Single : A 65 TYR OH : rot 64:sc= 0.569 USER MOD Single : A 72 THR OG1 : rot -3:sc= 0.53 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 0.019 6.263 4.207 1.00 0.00 N ATOM 193 CA LYS A 16 0.127 5.683 5.541 1.00 0.00 C ATOM 194 C LYS A 16 1.571 5.303 5.854 1.00 0.00 C ATOM 195 O LYS A 16 2.138 5.751 6.851 1.00 0.00 O ATOM 196 CB LYS A 16 -0.772 4.450 5.657 1.00 0.00 C ATOM 197 CG LYS A 16 -0.699 3.769 7.013 1.00 0.00 C ATOM 198 CD LYS A 16 -1.300 4.638 8.105 1.00 0.00 C ATOM 199 CE LYS A 16 -2.791 4.383 8.264 1.00 0.00 C ATOM 200 NZ LYS A 16 -3.062 3.143 9.043 1.00 0.00 N ATOM 0 HA LYS A 16 -0.198 6.432 6.263 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.804 4.743 5.462 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.493 3.733 4.884 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.228 2.817 6.972 1.00 0.00 H new ATOM 0 HG3 LYS A 16 0.340 3.547 7.254 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.793 4.439 9.049 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.133 5.689 7.868 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.254 5.234 8.764 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.252 4.302 7.280 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.089 3.005 9.129 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.643 2.327 8.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.644 3.230 9.991 1.00 0.00 H new ATOM 214 N VAL A 17 2.160 4.477 4.996 1.00 0.00 N ATOM 215 CA VAL A 17 3.539 4.040 5.181 1.00 0.00 C ATOM 216 C VAL A 17 3.642 3.001 6.291 1.00 0.00 C ATOM 217 O VAL A 17 4.448 3.139 7.212 1.00 0.00 O ATOM 218 CB VAL A 17 4.464 5.225 5.514 1.00 0.00 C ATOM 219 CG1 VAL A 17 5.923 4.830 5.341 1.00 0.00 C ATOM 220 CG2 VAL A 17 4.122 6.427 4.646 1.00 0.00 C ATOM 0 H VAL A 17 1.704 4.097 4.166 1.00 0.00 H new ATOM 0 HA VAL A 17 3.858 3.594 4.239 1.00 0.00 H new ATOM 0 HB VAL A 17 4.309 5.502 6.557 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.561 5.681 5.581 1.00 0.00 H new ATOM 0 HG12 VAL A 17 6.157 4.001 6.009 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.098 4.525 4.309 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.785 7.256 4.894 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.247 6.165 3.595 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.088 6.723 4.826 1.00 0.00 H new ATOM 230 N ARG A 18 2.821 1.960 6.198 1.00 0.00 N ATOM 231 CA ARG A 18 2.820 0.897 7.196 1.00 0.00 C ATOM 232 C ARG A 18 3.875 -0.157 6.870 1.00 0.00 C ATOM 233 O ARG A 18 3.647 -1.354 7.046 1.00 0.00 O ATOM 234 CB ARG A 18 1.439 0.244 7.274 1.00 0.00 C ATOM 235 CG ARG A 18 0.546 0.833 8.354 1.00 0.00 C ATOM 236 CD ARG A 18 -0.507 -0.164 8.812 1.00 0.00 C ATOM 237 NE ARG A 18 0.088 -1.338 9.444 1.00 0.00 N ATOM 238 CZ ARG A 18 -0.571 -2.142 10.271 1.00 0.00 C ATOM 239 NH1 ARG A 18 -1.841 -1.899 10.564 1.00 0.00 N ATOM 240 NH2 ARG A 18 0.040 -3.191 10.807 1.00 0.00 N ATOM 0 H ARG A 18 2.148 1.830 5.442 1.00 0.00 H new ATOM 0 HA ARG A 18 3.061 1.340 8.162 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.943 0.347 6.309 1.00 0.00 H new ATOM 0 HB3 ARG A 18 1.561 -0.823 7.458 1.00 0.00 H new ATOM 0 HG2 ARG A 18 1.155 1.137 9.205 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.058 1.731 7.974 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.184 0.322 9.515 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -1.106 -0.477 7.957 1.00 0.00 H new ATOM 0 HE ARG A 18 1.064 -1.553 9.239 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -2.314 -1.093 10.154 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.345 -2.518 11.199 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.017 -3.381 10.584 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.467 -3.807 11.442 1.00 0.00 H new ATOM 254 N CYS A 19 5.029 0.297 6.395 1.00 0.00 N ATOM 255 CA CYS A 19 6.120 -0.604 6.043 1.00 0.00 C ATOM 256 C CYS A 19 6.528 -1.458 7.241 1.00 0.00 C ATOM 257 O CYS A 19 6.376 -1.046 8.391 1.00 0.00 O ATOM 258 CB CYS A 19 7.324 0.191 5.536 1.00 0.00 C ATOM 259 SG CYS A 19 8.318 -0.682 4.284 1.00 0.00 S ATOM 0 H CYS A 19 5.233 1.285 6.245 1.00 0.00 H new ATOM 0 HA CYS A 19 5.770 -1.265 5.250 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.972 1.132 5.114 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.964 0.441 6.383 1.00 0.00 H new ATOM 0 HG CYS A 19 9.234 0.117 3.823 1.00 0.00 H new ATOM 264 N VAL A 20 7.047 -2.649 6.962 1.00 0.00 N ATOM 265 CA VAL A 20 7.478 -3.560 8.015 1.00 0.00 C ATOM 266 C VAL A 20 8.756 -3.064 8.682 1.00 0.00 C ATOM 267 O VAL A 20 8.875 -3.074 9.907 1.00 0.00 O ATOM 268 CB VAL A 20 7.716 -4.980 7.467 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.410 -5.591 6.982 1.00 0.00 C ATOM 270 CG2 VAL A 20 8.748 -4.954 6.350 1.00 0.00 C ATOM 0 H VAL A 20 7.179 -3.006 6.016 1.00 0.00 H new ATOM 0 HA VAL A 20 6.676 -3.593 8.752 1.00 0.00 H new ATOM 0 HB VAL A 20 8.103 -5.602 8.274 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.598 -6.594 6.598 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.704 -5.646 7.811 1.00 0.00 H new ATOM 0 HG13 VAL A 20 5.991 -4.972 6.189 1.00 0.00 H new ATOM 0 HG21 VAL A 20 8.904 -5.965 5.975 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.392 -4.317 5.540 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.689 -4.560 6.733 1.00 0.00 H new ATOM 280 N CYS A 21 9.712 -2.630 7.866 1.00 0.00 N ATOM 281 CA CYS A 21 10.983 -2.130 8.375 1.00 0.00 C ATOM 282 C CYS A 21 10.771 -1.277 9.623 1.00 0.00 C ATOM 283 O CYS A 21 11.637 -1.206 10.494 1.00 0.00 O ATOM 284 CB CYS A 21 11.700 -1.311 7.300 1.00 0.00 C ATOM 285 SG CYS A 21 10.884 0.268 6.901 1.00 0.00 S ATOM 0 H CYS A 21 9.630 -2.615 6.849 1.00 0.00 H new ATOM 0 HA CYS A 21 11.602 -2.987 8.642 1.00 0.00 H new ATOM 0 HB2 CYS A 21 12.718 -1.108 7.632 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.774 -1.909 6.392 1.00 0.00 H new ATOM 0 HG CYS A 21 10.029 0.084 5.939 1.00 0.00 H new ATOM 290 N GLY A 22 9.612 -0.630 9.702 1.00 0.00 N ATOM 291 CA GLY A 22 9.307 0.209 10.846 1.00 0.00 C ATOM 292 C GLY A 22 9.318 1.685 10.501 1.00 0.00 C ATOM 293 O GLY A 22 8.573 2.471 11.086 1.00 0.00 O ATOM 0 H GLY A 22 8.879 -0.672 8.994 1.00 0.00 H new ATOM 0 HA2 GLY A 22 8.328 -0.062 11.240 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.033 0.018 11.637 1.00 0.00 H new ATOM 297 N ASN A 23 10.165 2.063 9.550 1.00 0.00 N ATOM 298 CA ASN A 23 10.271 3.456 9.130 1.00 0.00 C ATOM 299 C ASN A 23 8.950 3.952 8.551 1.00 0.00 C ATOM 300 O ASN A 23 8.362 3.310 7.680 1.00 0.00 O ATOM 301 CB ASN A 23 11.386 3.614 8.094 1.00 0.00 C ATOM 302 CG ASN A 23 12.759 3.700 8.731 1.00 0.00 C ATOM 303 OD1 ASN A 23 13.094 2.918 9.620 1.00 0.00 O ATOM 304 ND2 ASN A 23 13.563 4.656 8.277 1.00 0.00 N ATOM 0 H ASN A 23 10.788 1.425 9.055 1.00 0.00 H new ATOM 0 HA ASN A 23 10.511 4.057 10.007 1.00 0.00 H new ATOM 0 HB2 ASN A 23 11.360 2.770 7.405 1.00 0.00 H new ATOM 0 HB3 ASN A 23 11.205 4.512 7.504 1.00 0.00 H new ATOM 0 HD21 ASN A 23 14.499 4.763 8.667 1.00 0.00 H new ATOM 0 HD22 ASN A 23 13.244 5.283 7.538 1.00 0.00 H new ATOM 311 N SER A 24 8.488 5.098 9.041 1.00 0.00 N ATOM 312 CA SER A 24 7.235 5.679 8.575 1.00 0.00 C ATOM 313 C SER A 24 7.495 6.879 7.670 1.00 0.00 C ATOM 314 O SER A 24 6.748 7.858 7.687 1.00 0.00 O ATOM 315 CB SER A 24 6.371 6.101 9.765 1.00 0.00 C ATOM 316 OG SER A 24 7.093 6.943 10.647 1.00 0.00 O ATOM 0 H SER A 24 8.963 5.642 9.761 1.00 0.00 H new ATOM 0 HA SER A 24 6.704 4.921 7.999 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.482 6.621 9.407 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.028 5.216 10.301 1.00 0.00 H new ATOM 0 HG SER A 24 6.518 7.200 11.398 1.00 0.00 H new ATOM 322 N LEU A 25 8.560 6.795 6.880 1.00 0.00 N ATOM 323 CA LEU A 25 8.921 7.874 5.966 1.00 0.00 C ATOM 324 C LEU A 25 8.442 7.571 4.550 1.00 0.00 C ATOM 325 O LEU A 25 8.054 6.444 4.244 1.00 0.00 O ATOM 326 CB LEU A 25 10.435 8.086 5.970 1.00 0.00 C ATOM 327 CG LEU A 25 11.264 7.027 5.243 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.416 7.384 3.773 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.628 6.872 5.900 1.00 0.00 C ATOM 0 H LEU A 25 9.188 5.992 6.854 1.00 0.00 H new ATOM 0 HA LEU A 25 8.432 8.786 6.308 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.647 9.056 5.520 1.00 0.00 H new ATOM 0 HB3 LEU A 25 10.772 8.134 7.005 1.00 0.00 H new ATOM 0 HG LEU A 25 10.740 6.074 5.312 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.009 6.619 3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.431 7.442 3.309 1.00 0.00 H new ATOM 0 HD13 LEU A 25 11.917 8.348 3.683 1.00 0.00 H new ATOM 0 HD21 LEU A 25 13.204 6.114 5.369 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.160 7.823 5.864 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.499 6.568 6.939 1.00 0.00 H new ATOM 341 N GLU A 26 8.474 8.585 3.690 1.00 0.00 N ATOM 342 CA GLU A 26 8.044 8.425 2.306 1.00 0.00 C ATOM 343 C GLU A 26 9.223 8.578 1.350 1.00 0.00 C ATOM 344 O GLU A 26 10.223 9.218 1.675 1.00 0.00 O ATOM 345 CB GLU A 26 6.960 9.449 1.964 1.00 0.00 C ATOM 346 CG GLU A 26 5.729 9.351 2.850 1.00 0.00 C ATOM 347 CD GLU A 26 5.037 10.688 3.037 1.00 0.00 C ATOM 348 OE1 GLU A 26 5.733 11.724 3.022 1.00 0.00 O ATOM 349 OE2 GLU A 26 3.798 10.696 3.197 1.00 0.00 O ATOM 0 H GLU A 26 8.793 9.524 3.927 1.00 0.00 H new ATOM 0 HA GLU A 26 7.634 7.421 2.193 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.379 10.452 2.049 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.661 9.315 0.924 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.027 8.641 2.413 1.00 0.00 H new ATOM 0 HG3 GLU A 26 6.017 8.956 3.824 1.00 0.00 H new ATOM 356 N THR A 27 9.099 7.984 0.167 1.00 0.00 N ATOM 357 CA THR A 27 10.153 8.052 -0.837 1.00 0.00 C ATOM 358 C THR A 27 9.582 7.917 -2.244 1.00 0.00 C ATOM 359 O THR A 27 8.430 7.522 -2.422 1.00 0.00 O ATOM 360 CB THR A 27 11.210 6.953 -0.617 1.00 0.00 C ATOM 361 OG1 THR A 27 11.882 6.666 -1.848 1.00 0.00 O ATOM 362 CG2 THR A 27 10.567 5.685 -0.076 1.00 0.00 C ATOM 0 H THR A 27 8.278 7.450 -0.119 1.00 0.00 H new ATOM 0 HA THR A 27 10.627 9.028 -0.732 1.00 0.00 H new ATOM 0 HB THR A 27 11.933 7.315 0.114 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.553 5.968 -1.699 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.333 4.923 0.071 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.082 5.901 0.876 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.825 5.321 -0.787 1.00 0.00 H new ATOM 370 N ASP A 28 10.395 8.247 -3.242 1.00 0.00 N ATOM 371 CA ASP A 28 9.971 8.161 -4.634 1.00 0.00 C ATOM 372 C ASP A 28 9.686 6.714 -5.027 1.00 0.00 C ATOM 373 O ASP A 28 9.114 6.449 -6.084 1.00 0.00 O ATOM 374 CB ASP A 28 11.042 8.750 -5.553 1.00 0.00 C ATOM 375 CG ASP A 28 11.570 10.079 -5.050 1.00 0.00 C ATOM 376 OD1 ASP A 28 10.746 10.953 -4.707 1.00 0.00 O ATOM 377 OD2 ASP A 28 12.806 10.245 -4.998 1.00 0.00 O ATOM 0 H ASP A 28 11.352 8.577 -3.112 1.00 0.00 H new ATOM 0 HA ASP A 28 9.052 8.737 -4.744 1.00 0.00 H new ATOM 0 HB2 ASP A 28 11.868 8.044 -5.642 1.00 0.00 H new ATOM 0 HB3 ASP A 28 10.627 8.882 -6.552 1.00 0.00 H new ATOM 382 N SER A 29 10.088 5.783 -4.168 1.00 0.00 N ATOM 383 CA SER A 29 9.880 4.363 -4.428 1.00 0.00 C ATOM 384 C SER A 29 9.013 3.734 -3.342 1.00 0.00 C ATOM 385 O SER A 29 9.468 3.509 -2.221 1.00 0.00 O ATOM 386 CB SER A 29 11.224 3.636 -4.508 1.00 0.00 C ATOM 387 OG SER A 29 11.957 3.783 -3.305 1.00 0.00 O ATOM 0 H SER A 29 10.559 5.986 -3.286 1.00 0.00 H new ATOM 0 HA SER A 29 9.364 4.265 -5.383 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.057 2.578 -4.708 1.00 0.00 H new ATOM 0 HB3 SER A 29 11.805 4.030 -5.342 1.00 0.00 H new ATOM 0 HG SER A 29 11.352 3.691 -2.540 1.00 0.00 H new ATOM 393 N MET A 30 7.760 3.452 -3.684 1.00 0.00 N ATOM 394 CA MET A 30 6.828 2.848 -2.739 1.00 0.00 C ATOM 395 C MET A 30 5.656 2.201 -3.470 1.00 0.00 C ATOM 396 O MET A 30 5.291 2.620 -4.569 1.00 0.00 O ATOM 397 CB MET A 30 6.312 3.900 -1.755 1.00 0.00 C ATOM 398 CG MET A 30 7.402 4.503 -0.884 1.00 0.00 C ATOM 399 SD MET A 30 6.744 5.564 0.417 1.00 0.00 S ATOM 400 CE MET A 30 6.356 4.352 1.678 1.00 0.00 C ATOM 0 H MET A 30 7.367 3.632 -4.608 1.00 0.00 H new ATOM 0 HA MET A 30 7.361 2.074 -2.186 1.00 0.00 H new ATOM 0 HB2 MET A 30 5.821 4.698 -2.313 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.556 3.447 -1.114 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.986 3.701 -0.433 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.083 5.081 -1.509 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.402 4.602 2.142 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.291 3.363 1.224 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.139 4.352 2.436 1.00 0.00 H new ATOM 410 N ILE A 31 5.071 1.179 -2.854 1.00 0.00 N ATOM 411 CA ILE A 31 3.940 0.476 -3.446 1.00 0.00 C ATOM 412 C ILE A 31 2.715 0.543 -2.540 1.00 0.00 C ATOM 413 O ILE A 31 2.812 0.323 -1.333 1.00 0.00 O ATOM 414 CB ILE A 31 4.279 -1.000 -3.726 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.830 -1.667 -2.464 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.278 -1.107 -4.867 1.00 0.00 C ATOM 417 CD1 ILE A 31 5.060 -3.154 -2.617 1.00 0.00 C ATOM 0 H ILE A 31 5.362 0.820 -1.945 1.00 0.00 H new ATOM 0 HA ILE A 31 3.718 0.974 -4.390 1.00 0.00 H new ATOM 0 HB ILE A 31 3.366 -1.518 -4.019 1.00 0.00 H new ATOM 0 HG12 ILE A 31 5.771 -1.188 -2.191 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.136 -1.498 -1.641 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.507 -2.156 -5.053 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.851 -0.664 -5.767 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.193 -0.577 -4.601 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.451 -3.560 -1.684 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.117 -3.645 -2.859 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.778 -3.331 -3.418 1.00 0.00 H new ATOM 429 N GLN A 32 1.564 0.844 -3.132 1.00 0.00 N ATOM 430 CA GLN A 32 0.320 0.938 -2.378 1.00 0.00 C ATOM 431 C GLN A 32 -0.447 -0.379 -2.427 1.00 0.00 C ATOM 432 O GLN A 32 -0.647 -0.954 -3.498 1.00 0.00 O ATOM 433 CB GLN A 32 -0.550 2.070 -2.927 1.00 0.00 C ATOM 434 CG GLN A 32 -1.833 2.288 -2.141 1.00 0.00 C ATOM 435 CD GLN A 32 -2.605 3.506 -2.609 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.997 3.597 -3.772 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.826 4.451 -1.702 1.00 0.00 N ATOM 0 H GLN A 32 1.467 1.027 -4.131 1.00 0.00 H new ATOM 0 HA GLN A 32 0.570 1.153 -1.339 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.028 2.994 -2.926 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.802 1.852 -3.965 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.465 1.405 -2.233 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.592 2.399 -1.084 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.482 4.333 -0.749 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.339 5.294 -1.959 1.00 0.00 H new ATOM 446 N CYS A 33 -0.876 -0.852 -1.262 1.00 0.00 N ATOM 447 CA CYS A 33 -1.621 -2.102 -1.171 1.00 0.00 C ATOM 448 C CYS A 33 -2.868 -2.057 -2.049 1.00 0.00 C ATOM 449 O CYS A 33 -3.618 -1.082 -2.028 1.00 0.00 O ATOM 450 CB CYS A 33 -2.015 -2.381 0.281 1.00 0.00 C ATOM 451 SG CYS A 33 -2.754 -4.025 0.548 1.00 0.00 S ATOM 0 H CYS A 33 -0.720 -0.388 -0.367 1.00 0.00 H new ATOM 0 HA CYS A 33 -0.977 -2.907 -1.526 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.131 -2.285 0.911 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.723 -1.619 0.607 1.00 0.00 H new ATOM 0 HG CYS A 33 -2.313 -4.523 1.665 1.00 0.00 H new ATOM 456 N GLU A 34 -3.081 -3.120 -2.819 1.00 0.00 N ATOM 457 CA GLU A 34 -4.237 -3.200 -3.705 1.00 0.00 C ATOM 458 C GLU A 34 -5.524 -2.877 -2.951 1.00 0.00 C ATOM 459 O GLU A 34 -6.289 -2.001 -3.354 1.00 0.00 O ATOM 460 CB GLU A 34 -4.334 -4.595 -4.327 1.00 0.00 C ATOM 461 CG GLU A 34 -5.177 -4.640 -5.591 1.00 0.00 C ATOM 462 CD GLU A 34 -6.656 -4.804 -5.300 1.00 0.00 C ATOM 463 OE1 GLU A 34 -7.033 -5.834 -4.703 1.00 0.00 O ATOM 464 OE2 GLU A 34 -7.436 -3.902 -5.670 1.00 0.00 O ATOM 0 H GLU A 34 -2.470 -3.936 -2.847 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.107 -2.464 -4.498 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.330 -4.952 -4.557 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.756 -5.282 -3.594 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.022 -3.723 -6.160 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -4.840 -5.465 -6.219 1.00 0.00 H new ATOM 471 N ASP A 35 -5.755 -3.592 -1.855 1.00 0.00 N ATOM 472 CA ASP A 35 -6.948 -3.382 -1.043 1.00 0.00 C ATOM 473 C ASP A 35 -7.307 -1.901 -0.977 1.00 0.00 C ATOM 474 O ASP A 35 -6.447 -1.035 -0.817 1.00 0.00 O ATOM 475 CB ASP A 35 -6.734 -3.931 0.369 1.00 0.00 C ATOM 476 CG ASP A 35 -8.023 -4.413 1.004 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.630 -5.364 0.467 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.425 -3.841 2.039 1.00 0.00 O ATOM 0 H ASP A 35 -5.132 -4.322 -1.509 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.774 -3.917 -1.511 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.021 -4.754 0.331 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.292 -3.155 0.994 1.00 0.00 H new ATOM 483 N PRO A 36 -8.608 -1.600 -1.105 1.00 0.00 N ATOM 484 CA PRO A 36 -9.111 -0.224 -1.063 1.00 0.00 C ATOM 485 C PRO A 36 -9.005 0.391 0.328 1.00 0.00 C ATOM 486 O PRO A 36 -8.474 1.489 0.493 1.00 0.00 O ATOM 487 CB PRO A 36 -10.578 -0.369 -1.473 1.00 0.00 C ATOM 488 CG PRO A 36 -10.938 -1.767 -1.103 1.00 0.00 C ATOM 489 CD PRO A 36 -9.689 -2.581 -1.298 1.00 0.00 C ATOM 0 HA PRO A 36 -8.537 0.439 -1.711 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.208 0.353 -0.953 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.710 -0.196 -2.541 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.282 -1.821 -0.070 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.749 -2.140 -1.729 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.625 -3.397 -0.578 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.652 -3.029 -2.291 1.00 0.00 H new ATOM 497 N ARG A 37 -9.512 -0.325 1.326 1.00 0.00 N ATOM 498 CA ARG A 37 -9.475 0.151 2.704 1.00 0.00 C ATOM 499 C ARG A 37 -8.039 0.232 3.212 1.00 0.00 C ATOM 500 O ARG A 37 -7.640 1.224 3.823 1.00 0.00 O ATOM 501 CB ARG A 37 -10.295 -0.772 3.607 1.00 0.00 C ATOM 502 CG ARG A 37 -9.945 -2.243 3.454 1.00 0.00 C ATOM 503 CD ARG A 37 -10.743 -3.109 4.416 1.00 0.00 C ATOM 504 NE ARG A 37 -12.035 -3.500 3.858 1.00 0.00 N ATOM 505 CZ ARG A 37 -13.075 -3.867 4.599 1.00 0.00 C ATOM 506 NH1 ARG A 37 -12.975 -3.893 5.920 1.00 0.00 N ATOM 507 NH2 ARG A 37 -14.217 -4.209 4.017 1.00 0.00 N ATOM 0 H ARG A 37 -9.953 -1.237 1.206 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.908 1.151 2.729 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.144 -0.478 4.646 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.354 -0.634 3.387 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -10.141 -2.560 2.430 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.879 -2.385 3.633 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -10.169 -4.002 4.661 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -10.900 -2.566 5.348 1.00 0.00 H new ATOM 0 HE ARG A 37 -12.145 -3.491 2.844 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -12.098 -3.631 6.370 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -13.775 -4.175 6.487 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -14.297 -4.190 3.000 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -15.015 -4.491 4.586 1.00 0.00 H new ATOM 521 N CYS A 38 -7.265 -0.818 2.956 1.00 0.00 N ATOM 522 CA CYS A 38 -5.874 -0.866 3.388 1.00 0.00 C ATOM 523 C CYS A 38 -5.069 0.267 2.758 1.00 0.00 C ATOM 524 O CYS A 38 -4.633 1.191 3.446 1.00 0.00 O ATOM 525 CB CYS A 38 -5.251 -2.215 3.020 1.00 0.00 C ATOM 526 SG CYS A 38 -3.854 -2.703 4.082 1.00 0.00 S ATOM 0 H CYS A 38 -7.578 -1.647 2.451 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.851 -0.745 4.471 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -6.020 -2.985 3.073 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.911 -2.176 1.985 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.801 -4.000 4.161 1.00 0.00 H new ATOM 531 N HIS A 39 -4.875 0.189 1.445 1.00 0.00 N ATOM 532 CA HIS A 39 -4.123 1.208 0.722 1.00 0.00 C ATOM 533 C HIS A 39 -2.908 1.660 1.526 1.00 0.00 C ATOM 534 O HIS A 39 -2.633 2.855 1.637 1.00 0.00 O ATOM 535 CB HIS A 39 -5.018 2.409 0.412 1.00 0.00 C ATOM 536 CG HIS A 39 -5.798 2.262 -0.859 1.00 0.00 C ATOM 537 ND1 HIS A 39 -6.952 2.970 -1.119 1.00 0.00 N ATOM 538 CD2 HIS A 39 -5.583 1.484 -1.945 1.00 0.00 C ATOM 539 CE1 HIS A 39 -7.414 2.633 -2.310 1.00 0.00 C ATOM 540 NE2 HIS A 39 -6.600 1.732 -2.832 1.00 0.00 N ATOM 0 H HIS A 39 -5.228 -0.569 0.861 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.776 0.771 -0.214 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -5.712 2.558 1.239 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.401 3.305 0.348 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.763 0.796 -2.087 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.305 3.027 -2.777 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -6.710 1.292 -3.746 1.00 0.00 H new ATOM 549 N VAL A 40 -2.183 0.696 2.085 1.00 0.00 N ATOM 550 CA VAL A 40 -0.997 0.994 2.879 1.00 0.00 C ATOM 551 C VAL A 40 0.254 1.024 2.007 1.00 0.00 C ATOM 552 O VAL A 40 0.542 0.070 1.285 1.00 0.00 O ATOM 553 CB VAL A 40 -0.800 -0.039 4.004 1.00 0.00 C ATOM 554 CG1 VAL A 40 -1.926 0.060 5.022 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.713 -1.444 3.428 1.00 0.00 C ATOM 0 H VAL A 40 -2.396 -0.298 2.003 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.152 1.978 3.323 1.00 0.00 H new ATOM 0 HB VAL A 40 0.139 0.178 4.513 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.770 -0.677 5.810 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -1.936 1.059 5.457 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.880 -0.131 4.530 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.574 -2.161 4.237 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.634 -1.675 2.893 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.131 -1.504 2.741 1.00 0.00 H new ATOM 565 N TRP A 41 0.993 2.125 2.081 1.00 0.00 N ATOM 566 CA TRP A 41 2.214 2.279 1.298 1.00 0.00 C ATOM 567 C TRP A 41 3.374 1.531 1.946 1.00 0.00 C ATOM 568 O TRP A 41 3.456 1.437 3.171 1.00 0.00 O ATOM 569 CB TRP A 41 2.566 3.760 1.150 1.00 0.00 C ATOM 570 CG TRP A 41 1.639 4.502 0.235 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.445 5.075 0.566 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.831 4.748 -1.163 1.00 0.00 C ATOM 573 NE1 TRP A 41 -0.117 5.663 -0.541 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.714 5.477 -1.614 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.839 4.426 -2.076 1.00 0.00 C ATOM 576 CZ2 TRP A 41 0.578 5.886 -2.938 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.702 4.832 -3.389 1.00 0.00 C ATOM 578 CH2 TRP A 41 1.579 5.557 -3.811 1.00 0.00 C ATOM 0 H TRP A 41 0.769 2.924 2.675 1.00 0.00 H new ATOM 0 HA TRP A 41 2.038 1.854 0.310 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.548 4.230 2.133 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.585 3.848 0.773 1.00 0.00 H new ATOM 0 HD1 TRP A 41 0.007 5.067 1.553 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -1.009 6.158 -0.561 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.709 3.870 -1.761 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.287 6.444 -3.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 3.474 4.586 -4.103 1.00 0.00 H new ATOM 0 HH2 TRP A 41 1.502 5.862 -4.844 1.00 0.00 H new ATOM 589 N GLN A 42 4.267 1.001 1.118 1.00 0.00 N ATOM 590 CA GLN A 42 5.422 0.260 1.612 1.00 0.00 C ATOM 591 C GLN A 42 6.604 0.394 0.657 1.00 0.00 C ATOM 592 O GLN A 42 6.469 0.180 -0.548 1.00 0.00 O ATOM 593 CB GLN A 42 5.066 -1.215 1.799 1.00 0.00 C ATOM 594 CG GLN A 42 4.159 -1.476 2.991 1.00 0.00 C ATOM 595 CD GLN A 42 4.320 -2.875 3.552 1.00 0.00 C ATOM 596 OE1 GLN A 42 5.283 -3.164 4.263 1.00 0.00 O ATOM 597 NE2 GLN A 42 3.376 -3.753 3.235 1.00 0.00 N ATOM 0 H GLN A 42 4.214 1.071 0.102 1.00 0.00 H new ATOM 0 HA GLN A 42 5.708 0.682 2.576 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.578 -1.580 0.895 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.985 -1.789 1.919 1.00 0.00 H new ATOM 0 HG2 GLN A 42 4.375 -0.748 3.773 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.121 -1.325 2.693 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.595 -3.471 2.643 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.432 -4.710 3.584 1.00 0.00 H new ATOM 606 N HIS A 43 7.763 0.749 1.203 1.00 0.00 N ATOM 607 CA HIS A 43 8.969 0.911 0.399 1.00 0.00 C ATOM 608 C HIS A 43 9.133 -0.252 -0.575 1.00 0.00 C ATOM 609 O HIS A 43 8.739 -1.381 -0.281 1.00 0.00 O ATOM 610 CB HIS A 43 10.199 1.012 1.302 1.00 0.00 C ATOM 611 CG HIS A 43 10.184 2.210 2.202 1.00 0.00 C ATOM 612 ND1 HIS A 43 10.594 2.167 3.518 1.00 0.00 N ATOM 613 CD2 HIS A 43 9.808 3.489 1.967 1.00 0.00 C ATOM 614 CE1 HIS A 43 10.468 3.368 4.055 1.00 0.00 C ATOM 615 NE2 HIS A 43 9.994 4.188 3.134 1.00 0.00 N ATOM 0 H HIS A 43 7.892 0.930 2.198 1.00 0.00 H new ATOM 0 HA HIS A 43 8.872 1.832 -0.176 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.267 0.111 1.911 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.094 1.045 0.681 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.432 3.886 1.035 1.00 0.00 H new ATOM 0 HE1 HIS A 43 10.711 3.634 5.073 1.00 0.00 H new ATOM 0 HE2 HIS A 43 9.798 5.180 3.268 1.00 0.00 H new ATOM 623 N VAL A 44 9.716 0.032 -1.735 1.00 0.00 N ATOM 624 CA VAL A 44 9.932 -0.990 -2.752 1.00 0.00 C ATOM 625 C VAL A 44 11.075 -1.921 -2.361 1.00 0.00 C ATOM 626 O VAL A 44 10.962 -3.141 -2.475 1.00 0.00 O ATOM 627 CB VAL A 44 10.243 -0.361 -4.123 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.613 -1.437 -5.133 1.00 0.00 C ATOM 629 CG2 VAL A 44 9.059 0.459 -4.613 1.00 0.00 C ATOM 0 H VAL A 44 10.047 0.961 -1.994 1.00 0.00 H new ATOM 0 HA VAL A 44 9.008 -1.564 -2.825 1.00 0.00 H new ATOM 0 HB VAL A 44 11.097 0.307 -4.012 1.00 0.00 H new ATOM 0 HG11 VAL A 44 10.829 -0.974 -6.096 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.494 -1.976 -4.784 1.00 0.00 H new ATOM 0 HG13 VAL A 44 9.782 -2.133 -5.244 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.296 0.896 -5.583 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.185 -0.185 -4.709 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.847 1.254 -3.899 1.00 0.00 H new ATOM 639 N GLY A 45 12.176 -1.337 -1.900 1.00 0.00 N ATOM 640 CA GLY A 45 13.324 -2.129 -1.499 1.00 0.00 C ATOM 641 C GLY A 45 13.191 -2.671 -0.090 1.00 0.00 C ATOM 642 O GLY A 45 14.187 -2.849 0.612 1.00 0.00 O ATOM 0 H GLY A 45 12.294 -0.329 -1.797 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.449 -2.959 -2.194 1.00 0.00 H new ATOM 0 HA3 GLY A 45 14.224 -1.518 -1.567 1.00 0.00 H new ATOM 646 N CYS A 46 11.957 -2.932 0.328 1.00 0.00 N ATOM 647 CA CYS A 46 11.695 -3.454 1.664 1.00 0.00 C ATOM 648 C CYS A 46 10.912 -4.762 1.593 1.00 0.00 C ATOM 649 O CYS A 46 11.326 -5.778 2.150 1.00 0.00 O ATOM 650 CB CYS A 46 10.922 -2.428 2.493 1.00 0.00 C ATOM 651 SG CYS A 46 11.980 -1.241 3.383 1.00 0.00 S ATOM 0 H CYS A 46 11.122 -2.790 -0.240 1.00 0.00 H new ATOM 0 HA CYS A 46 12.653 -3.650 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.250 -1.877 1.835 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.299 -2.956 3.215 1.00 0.00 H new ATOM 0 HG CYS A 46 11.405 -0.898 4.497 1.00 0.00 H new ATOM 656 N VAL A 47 9.776 -4.728 0.902 1.00 0.00 N ATOM 657 CA VAL A 47 8.934 -5.909 0.757 1.00 0.00 C ATOM 658 C VAL A 47 9.221 -6.630 -0.556 1.00 0.00 C ATOM 659 O VAL A 47 9.423 -7.844 -0.578 1.00 0.00 O ATOM 660 CB VAL A 47 7.439 -5.544 0.813 1.00 0.00 C ATOM 661 CG1 VAL A 47 7.082 -4.968 2.175 1.00 0.00 C ATOM 662 CG2 VAL A 47 7.088 -4.566 -0.298 1.00 0.00 C ATOM 0 H VAL A 47 9.418 -3.895 0.434 1.00 0.00 H new ATOM 0 HA VAL A 47 9.170 -6.570 1.591 1.00 0.00 H new ATOM 0 HB VAL A 47 6.854 -6.452 0.664 1.00 0.00 H new ATOM 0 HG11 VAL A 47 6.022 -4.716 2.197 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.296 -5.705 2.949 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.673 -4.070 2.356 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.028 -4.319 -0.244 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.679 -3.657 -0.183 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.306 -5.020 -1.265 1.00 0.00 H new ATOM 672 N ILE A 48 9.237 -5.873 -1.648 1.00 0.00 N ATOM 673 CA ILE A 48 9.500 -6.439 -2.965 1.00 0.00 C ATOM 674 C ILE A 48 10.881 -7.085 -3.020 1.00 0.00 C ATOM 675 O ILE A 48 11.874 -6.490 -2.600 1.00 0.00 O ATOM 676 CB ILE A 48 9.403 -5.368 -4.068 1.00 0.00 C ATOM 677 CG1 ILE A 48 8.078 -4.610 -3.957 1.00 0.00 C ATOM 678 CG2 ILE A 48 9.539 -6.009 -5.442 1.00 0.00 C ATOM 679 CD1 ILE A 48 6.861 -5.490 -4.142 1.00 0.00 C ATOM 0 H ILE A 48 9.071 -4.867 -1.647 1.00 0.00 H new ATOM 0 HA ILE A 48 8.738 -7.199 -3.139 1.00 0.00 H new ATOM 0 HB ILE A 48 10.219 -4.657 -3.937 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.024 -4.130 -2.980 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.059 -3.816 -4.704 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.468 -5.240 -6.211 1.00 0.00 H new ATOM 0 HG22 ILE A 48 10.505 -6.509 -5.516 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.741 -6.738 -5.584 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.958 -4.886 -4.050 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.891 -5.950 -5.130 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.856 -6.269 -3.379 1.00 0.00 H new ATOM 850 N LEU A 60 6.785 -3.607 -11.664 1.00 0.00 N ATOM 851 CA LEU A 60 6.192 -3.671 -10.332 1.00 0.00 C ATOM 852 C LEU A 60 4.785 -4.255 -10.390 1.00 0.00 C ATOM 853 O LEU A 60 4.045 -4.062 -11.355 1.00 0.00 O ATOM 854 CB LEU A 60 6.153 -2.277 -9.703 1.00 0.00 C ATOM 855 CG LEU A 60 7.500 -1.698 -9.270 1.00 0.00 C ATOM 856 CD1 LEU A 60 7.373 -0.210 -8.979 1.00 0.00 C ATOM 857 CD2 LEU A 60 8.032 -2.438 -8.051 1.00 0.00 C ATOM 0 HA LEU A 60 6.811 -4.324 -9.716 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.698 -1.591 -10.417 1.00 0.00 H new ATOM 0 HB3 LEU A 60 5.498 -2.311 -8.832 1.00 0.00 H new ATOM 0 HG LEU A 60 8.209 -1.828 -10.087 1.00 0.00 H new ATOM 0 HD11 LEU A 60 8.342 0.185 -8.672 1.00 0.00 H new ATOM 0 HD12 LEU A 60 7.037 0.309 -9.877 1.00 0.00 H new ATOM 0 HD13 LEU A 60 6.649 -0.056 -8.179 1.00 0.00 H new ATOM 0 HD21 LEU A 60 8.991 -2.012 -7.757 1.00 0.00 H new ATOM 0 HD22 LEU A 60 7.324 -2.340 -7.228 1.00 0.00 H new ATOM 0 HD23 LEU A 60 8.162 -3.493 -8.294 1.00 0.00 H new ATOM 869 N PRO A 61 4.404 -4.986 -9.332 1.00 0.00 N ATOM 870 CA PRO A 61 3.081 -5.612 -9.237 1.00 0.00 C ATOM 871 C PRO A 61 1.967 -4.587 -9.054 1.00 0.00 C ATOM 872 O PRO A 61 1.946 -3.849 -8.070 1.00 0.00 O ATOM 873 CB PRO A 61 3.198 -6.501 -7.997 1.00 0.00 C ATOM 874 CG PRO A 61 4.262 -5.864 -7.172 1.00 0.00 C ATOM 875 CD PRO A 61 5.234 -5.258 -8.147 1.00 0.00 C ATOM 0 HA PRO A 61 2.821 -6.156 -10.145 1.00 0.00 H new ATOM 0 HB2 PRO A 61 2.254 -6.551 -7.455 1.00 0.00 H new ATOM 0 HB3 PRO A 61 3.465 -7.523 -8.266 1.00 0.00 H new ATOM 0 HG2 PRO A 61 3.843 -5.102 -6.514 1.00 0.00 H new ATOM 0 HG3 PRO A 61 4.755 -6.599 -6.535 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.683 -4.346 -7.753 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.051 -5.942 -8.377 1.00 0.00 H new ATOM 883 N GLU A 62 1.043 -4.547 -10.009 1.00 0.00 N ATOM 884 CA GLU A 62 -0.074 -3.612 -9.952 1.00 0.00 C ATOM 885 C GLU A 62 -0.948 -3.881 -8.730 1.00 0.00 C ATOM 886 O GLU A 62 -1.342 -2.957 -8.019 1.00 0.00 O ATOM 887 CB GLU A 62 -0.916 -3.709 -11.226 1.00 0.00 C ATOM 888 CG GLU A 62 -1.966 -2.618 -11.347 1.00 0.00 C ATOM 889 CD GLU A 62 -1.421 -1.350 -11.975 1.00 0.00 C ATOM 890 OE1 GLU A 62 -0.777 -0.560 -11.254 1.00 0.00 O ATOM 891 OE2 GLU A 62 -1.639 -1.149 -13.188 1.00 0.00 O ATOM 0 H GLU A 62 1.046 -5.151 -10.831 1.00 0.00 H new ATOM 0 HA GLU A 62 0.334 -2.604 -9.871 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.256 -3.663 -12.092 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.409 -4.681 -11.252 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -2.799 -2.986 -11.945 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -2.361 -2.388 -10.358 1.00 0.00 H new ATOM 898 N SER A 63 -1.247 -5.154 -8.493 1.00 0.00 N ATOM 899 CA SER A 63 -2.077 -5.546 -7.361 1.00 0.00 C ATOM 900 C SER A 63 -1.264 -6.334 -6.338 1.00 0.00 C ATOM 901 O SER A 63 -1.238 -7.564 -6.363 1.00 0.00 O ATOM 902 CB SER A 63 -3.266 -6.383 -7.838 1.00 0.00 C ATOM 903 OG SER A 63 -4.286 -5.560 -8.375 1.00 0.00 O ATOM 0 H SER A 63 -0.927 -5.932 -9.070 1.00 0.00 H new ATOM 0 HA SER A 63 -2.448 -4.639 -6.884 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.934 -7.095 -8.593 1.00 0.00 H new ATOM 0 HB3 SER A 63 -3.663 -6.964 -7.005 1.00 0.00 H new ATOM 0 HG SER A 63 -5.034 -6.119 -8.674 1.00 0.00 H new ATOM 909 N PHE A 64 -0.601 -5.615 -5.438 1.00 0.00 N ATOM 910 CA PHE A 64 0.214 -6.245 -4.406 1.00 0.00 C ATOM 911 C PHE A 64 -0.468 -6.155 -3.044 1.00 0.00 C ATOM 912 O PHE A 64 -1.115 -5.157 -2.726 1.00 0.00 O ATOM 913 CB PHE A 64 1.593 -5.585 -4.343 1.00 0.00 C ATOM 914 CG PHE A 64 2.293 -5.784 -3.029 1.00 0.00 C ATOM 915 CD1 PHE A 64 2.942 -6.976 -2.748 1.00 0.00 C ATOM 916 CD2 PHE A 64 2.302 -4.779 -2.075 1.00 0.00 C ATOM 917 CE1 PHE A 64 3.587 -7.162 -1.540 1.00 0.00 C ATOM 918 CE2 PHE A 64 2.946 -4.960 -0.865 1.00 0.00 C ATOM 919 CZ PHE A 64 3.588 -6.153 -0.597 1.00 0.00 C ATOM 0 H PHE A 64 -0.612 -4.596 -5.403 1.00 0.00 H new ATOM 0 HA PHE A 64 0.333 -7.297 -4.664 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.216 -5.987 -5.142 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.485 -4.517 -4.530 1.00 0.00 H new ATOM 0 HD1 PHE A 64 2.944 -7.769 -3.482 1.00 0.00 H new ATOM 0 HD2 PHE A 64 1.801 -3.844 -2.279 1.00 0.00 H new ATOM 0 HE1 PHE A 64 4.090 -8.095 -1.334 1.00 0.00 H new ATOM 0 HE2 PHE A 64 2.947 -4.169 -0.130 1.00 0.00 H new ATOM 0 HZ PHE A 64 4.090 -6.297 0.348 1.00 0.00 H new ATOM 929 N TYR A 65 -0.319 -7.205 -2.244 1.00 0.00 N ATOM 930 CA TYR A 65 -0.922 -7.247 -0.917 1.00 0.00 C ATOM 931 C TYR A 65 0.145 -7.162 0.169 1.00 0.00 C ATOM 932 O TYR A 65 1.063 -7.982 0.221 1.00 0.00 O ATOM 933 CB TYR A 65 -1.739 -8.529 -0.746 1.00 0.00 C ATOM 934 CG TYR A 65 -3.132 -8.442 -1.328 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.948 -7.348 -1.066 1.00 0.00 C ATOM 936 CD2 TYR A 65 -3.632 -9.453 -2.139 1.00 0.00 C ATOM 937 CE1 TYR A 65 -5.221 -7.264 -1.595 1.00 0.00 C ATOM 938 CE2 TYR A 65 -4.904 -9.377 -2.673 1.00 0.00 C ATOM 939 CZ TYR A 65 -5.695 -8.281 -2.398 1.00 0.00 C ATOM 940 OH TYR A 65 -6.962 -8.202 -2.927 1.00 0.00 O ATOM 0 H TYR A 65 0.214 -8.039 -2.491 1.00 0.00 H new ATOM 0 HA TYR A 65 -1.584 -6.386 -0.819 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -1.207 -9.354 -1.220 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.812 -8.764 0.316 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.580 -6.550 -0.438 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -3.016 -10.313 -2.356 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.842 -6.407 -1.381 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -5.277 -10.171 -3.302 1.00 0.00 H new ATOM 0 HH TYR A 65 -7.016 -7.434 -3.534 1.00 0.00 H new ATOM 950 N CYS A 66 0.018 -6.164 1.038 1.00 0.00 N ATOM 951 CA CYS A 66 0.970 -5.970 2.125 1.00 0.00 C ATOM 952 C CYS A 66 1.091 -7.232 2.974 1.00 0.00 C ATOM 953 O CYS A 66 0.506 -8.266 2.653 1.00 0.00 O ATOM 954 CB CYS A 66 0.541 -4.791 3.001 1.00 0.00 C ATOM 955 SG CYS A 66 -0.985 -5.088 3.952 1.00 0.00 S ATOM 0 H CYS A 66 -0.735 -5.477 1.010 1.00 0.00 H new ATOM 0 HA CYS A 66 1.945 -5.754 1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.348 -4.555 3.694 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.397 -3.915 2.368 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.784 -4.071 3.819 1.00 0.00 H new ATOM 960 N GLU A 67 1.854 -7.137 4.059 1.00 0.00 N ATOM 961 CA GLU A 67 2.052 -8.272 4.953 1.00 0.00 C ATOM 962 C GLU A 67 0.803 -8.528 5.792 1.00 0.00 C ATOM 963 O GLU A 67 0.570 -9.646 6.251 1.00 0.00 O ATOM 964 CB GLU A 67 3.252 -8.024 5.869 1.00 0.00 C ATOM 965 CG GLU A 67 3.114 -6.780 6.731 1.00 0.00 C ATOM 966 CD GLU A 67 3.523 -5.516 6.000 1.00 0.00 C ATOM 967 OE1 GLU A 67 4.308 -5.615 5.034 1.00 0.00 O ATOM 968 OE2 GLU A 67 3.057 -4.426 6.395 1.00 0.00 O ATOM 0 H GLU A 67 2.344 -6.288 4.339 1.00 0.00 H new ATOM 0 HA GLU A 67 2.246 -9.154 4.342 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.390 -8.890 6.516 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.151 -7.935 5.259 1.00 0.00 H new ATOM 0 HG2 GLU A 67 2.080 -6.685 7.063 1.00 0.00 H new ATOM 0 HG3 GLU A 67 3.727 -6.892 7.626 1.00 0.00 H new ATOM 975 N ILE A 68 0.004 -7.484 5.987 1.00 0.00 N ATOM 976 CA ILE A 68 -1.220 -7.596 6.769 1.00 0.00 C ATOM 977 C ILE A 68 -2.323 -8.280 5.969 1.00 0.00 C ATOM 978 O ILE A 68 -3.155 -8.997 6.525 1.00 0.00 O ATOM 979 CB ILE A 68 -1.720 -6.215 7.234 1.00 0.00 C ATOM 980 CG1 ILE A 68 -0.718 -5.586 8.204 1.00 0.00 C ATOM 981 CG2 ILE A 68 -3.089 -6.338 7.884 1.00 0.00 C ATOM 982 CD1 ILE A 68 0.337 -4.743 7.522 1.00 0.00 C ATOM 0 H ILE A 68 0.183 -6.552 5.614 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.981 -8.200 7.644 1.00 0.00 H new ATOM 0 HB ILE A 68 -1.811 -5.566 6.363 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -1.258 -4.967 8.921 1.00 0.00 H new ATOM 0 HG13 ILE A 68 -0.228 -6.377 8.771 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -3.428 -5.354 8.207 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.798 -6.748 7.165 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -3.024 -7.001 8.747 1.00 0.00 H new ATOM 0 HD11 ILE A 68 1.012 -4.329 8.271 1.00 0.00 H new ATOM 0 HD12 ILE A 68 0.903 -5.362 6.826 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -0.143 -3.930 6.977 1.00 0.00 H new ATOM 994 N CYS A 69 -2.323 -8.054 4.659 1.00 0.00 N ATOM 995 CA CYS A 69 -3.323 -8.649 3.780 1.00 0.00 C ATOM 996 C CYS A 69 -2.937 -10.078 3.407 1.00 0.00 C ATOM 997 O CYS A 69 -3.764 -10.988 3.458 1.00 0.00 O ATOM 998 CB CYS A 69 -3.486 -7.806 2.514 1.00 0.00 C ATOM 999 SG CYS A 69 -4.472 -6.292 2.751 1.00 0.00 S ATOM 0 H CYS A 69 -1.641 -7.463 4.183 1.00 0.00 H new ATOM 0 HA CYS A 69 -4.272 -8.675 4.315 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.498 -7.530 2.145 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.956 -8.416 1.742 1.00 0.00 H new ATOM 0 HG CYS A 69 -4.011 -5.349 1.984 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.676 -10.266 3.033 1.00 0.00 N ATOM 1005 CA ARG A 70 -1.181 -11.582 2.650 1.00 0.00 C ATOM 1006 C ARG A 70 -1.511 -12.620 3.719 1.00 0.00 C ATOM 1007 O ARG A 70 -1.871 -13.755 3.408 1.00 0.00 O ATOM 1008 CB ARG A 70 0.331 -11.535 2.420 1.00 0.00 C ATOM 1009 CG ARG A 70 1.141 -11.473 3.705 1.00 0.00 C ATOM 1010 CD ARG A 70 2.633 -11.402 3.420 1.00 0.00 C ATOM 1011 NE ARG A 70 3.208 -12.723 3.181 1.00 0.00 N ATOM 1012 CZ ARG A 70 3.572 -13.553 4.153 1.00 0.00 C ATOM 1013 NH1 ARG A 70 3.420 -13.199 5.422 1.00 0.00 N ATOM 1014 NH2 ARG A 70 4.088 -14.739 3.857 1.00 0.00 N ATOM 0 H ARG A 70 -0.978 -9.523 2.987 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.674 -11.871 1.722 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.631 -12.416 1.853 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.570 -10.666 1.808 1.00 0.00 H new ATOM 0 HG2 ARG A 70 0.838 -10.601 4.285 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.927 -12.351 4.314 1.00 0.00 H new ATOM 0 HD2 ARG A 70 2.806 -10.769 2.550 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.141 -10.933 4.262 1.00 0.00 H new ATOM 0 HE ARG A 70 3.337 -13.025 2.215 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.023 -12.288 5.653 1.00 0.00 H new ATOM 0 HH12 ARG A 70 3.700 -13.837 6.167 1.00 0.00 H new ATOM 0 HH21 ARG A 70 4.206 -15.015 2.882 1.00 0.00 H new ATOM 0 HH22 ARG A 70 4.367 -15.375 4.604 1.00 0.00 H new ATOM 1028 N LEU A 71 -1.385 -12.222 4.980 1.00 0.00 N ATOM 1029 CA LEU A 71 -1.670 -13.116 6.097 1.00 0.00 C ATOM 1030 C LEU A 71 -3.151 -13.481 6.139 1.00 0.00 C ATOM 1031 O LEU A 71 -3.522 -14.567 6.585 1.00 0.00 O ATOM 1032 CB LEU A 71 -1.256 -12.464 7.417 1.00 0.00 C ATOM 1033 CG LEU A 71 -2.340 -11.663 8.139 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -3.103 -12.550 9.110 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -1.729 -10.474 8.867 1.00 0.00 C ATOM 0 H LEU A 71 -1.087 -11.286 5.255 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.094 -14.030 5.954 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -0.901 -13.245 8.089 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.412 -11.802 7.223 1.00 0.00 H new ATOM 0 HG LEU A 71 -3.042 -11.287 7.395 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.870 -11.962 9.614 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.573 -13.368 8.563 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.414 -12.957 9.850 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.515 -9.915 9.375 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.004 -10.829 9.600 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -1.229 -9.825 8.148 1.00 0.00 H new ATOM 1047 N THR A 72 -3.994 -12.566 5.670 1.00 0.00 N ATOM 1048 CA THR A 72 -5.434 -12.791 5.652 1.00 0.00 C ATOM 1049 C THR A 72 -5.924 -13.107 4.244 1.00 0.00 C ATOM 1050 O THR A 72 -5.126 -13.263 3.319 1.00 0.00 O ATOM 1051 CB THR A 72 -6.200 -11.566 6.188 1.00 0.00 C ATOM 1052 OG1 THR A 72 -5.890 -10.412 5.400 1.00 0.00 O ATOM 1053 CG2 THR A 72 -5.848 -11.302 7.644 1.00 0.00 C ATOM 0 H THR A 72 -3.704 -11.662 5.297 1.00 0.00 H new ATOM 0 HA THR A 72 -5.629 -13.645 6.301 1.00 0.00 H new ATOM 0 HB THR A 72 -7.268 -11.775 6.121 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.224 -10.649 4.721 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.401 -10.433 8.000 1.00 0.00 H new ATOM 0 HG22 THR A 72 -6.112 -12.172 8.246 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.778 -11.112 7.731 1.00 0.00 H new