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 142:sc= 0.846 USER MOD Set 1.2: A 38 CYS SG : rot 140:sc= -0.505 USER MOD Set 1.3: A 66 CYS SG : rot -132:sc= -0.029 USER MOD Set 1.4: A 69 CYS SG : rot 143:sc= 1.35 USER MOD Set 2.1: A 19 CYS SG : rot 20:sc= -0.846 USER MOD Set 2.2: A 21 CYS SG : rot 180:sc= 0.205 USER MOD Set 2.3: A 23 ASN : amide:sc= -5.63! C(o=-7.2!,f=-7.8!) USER MOD Set 2.4: A 30 MET CE :methyl -154:sc= -0.252 (180deg=-0.68) USER MOD Set 2.5: A 43 HIS :FLIP no HD1:sc= 0.00369 F(o=-8.6,f=-7.2) USER MOD Set 2.6: A 46 CYS SG : rot -144:sc= -0.681 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.493! USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.63 K(o=0.63,f=-0.24) USER MOD Single : A 39 HIS : no HD1:sc= -0.242 X(o=-0.24,f=-0.097) USER MOD Single : A 42 GLN : amide:sc= -2.84! C(o=-2.8!,f=-4.8!) USER MOD Single : A 63 SER OG : rot 23:sc= 0.0562! USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot -5:sc= 0.0795 USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 0.227 6.211 4.351 1.00 0.00 N ATOM 193 CA LYS A 16 -0.026 5.538 5.620 1.00 0.00 C ATOM 194 C LYS A 16 1.277 5.057 6.251 1.00 0.00 C ATOM 195 O LYS A 16 1.443 5.105 7.469 1.00 0.00 O ATOM 196 CB LYS A 16 -0.973 4.354 5.413 1.00 0.00 C ATOM 197 CG LYS A 16 -1.106 3.461 6.635 1.00 0.00 C ATOM 198 CD LYS A 16 -2.210 3.945 7.560 1.00 0.00 C ATOM 199 CE LYS A 16 -1.937 3.555 9.005 1.00 0.00 C ATOM 200 NZ LYS A 16 -2.788 4.322 9.957 1.00 0.00 N ATOM 0 HA LYS A 16 -0.493 6.255 6.296 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.959 4.731 5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.616 3.757 4.574 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.316 2.439 6.319 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.160 3.439 7.176 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.300 5.029 7.485 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.164 3.523 7.242 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.119 2.488 9.134 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.886 3.729 9.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.572 4.027 10.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.596 5.339 9.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.791 4.136 9.754 1.00 0.00 H new ATOM 214 N VAL A 17 2.199 4.595 5.412 1.00 0.00 N ATOM 215 CA VAL A 17 3.489 4.108 5.887 1.00 0.00 C ATOM 216 C VAL A 17 3.314 2.929 6.838 1.00 0.00 C ATOM 217 O VAL A 17 3.960 2.860 7.883 1.00 0.00 O ATOM 218 CB VAL A 17 4.279 5.219 6.605 1.00 0.00 C ATOM 219 CG1 VAL A 17 5.719 4.787 6.834 1.00 0.00 C ATOM 220 CG2 VAL A 17 4.222 6.513 5.806 1.00 0.00 C ATOM 0 H VAL A 17 2.077 4.548 4.400 1.00 0.00 H new ATOM 0 HA VAL A 17 4.048 3.784 5.009 1.00 0.00 H new ATOM 0 HB VAL A 17 3.820 5.398 7.577 1.00 0.00 H new ATOM 0 HG11 VAL A 17 6.262 5.584 7.342 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.736 3.887 7.449 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.193 4.579 5.875 1.00 0.00 H new ATOM 0 HG21 VAL A 17 4.785 7.287 6.327 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.656 6.351 4.819 1.00 0.00 H new ATOM 0 HG23 VAL A 17 3.184 6.829 5.699 1.00 0.00 H new ATOM 230 N ARG A 18 2.438 2.002 6.466 1.00 0.00 N ATOM 231 CA ARG A 18 2.178 0.824 7.286 1.00 0.00 C ATOM 232 C ARG A 18 3.237 -0.248 7.050 1.00 0.00 C ATOM 233 O ARG A 18 3.047 -1.412 7.402 1.00 0.00 O ATOM 234 CB ARG A 18 0.789 0.260 6.980 1.00 0.00 C ATOM 235 CG ARG A 18 0.040 -0.216 8.214 1.00 0.00 C ATOM 236 CD ARG A 18 0.137 0.792 9.348 1.00 0.00 C ATOM 237 NE ARG A 18 1.254 0.503 10.243 1.00 0.00 N ATOM 238 CZ ARG A 18 1.346 0.976 11.481 1.00 0.00 C ATOM 239 NH1 ARG A 18 0.392 1.757 11.968 1.00 0.00 N ATOM 240 NH2 ARG A 18 2.394 0.668 12.234 1.00 0.00 N ATOM 0 H ARG A 18 1.896 2.043 5.603 1.00 0.00 H new ATOM 0 HA ARG A 18 2.218 1.125 8.333 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.197 1.026 6.479 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.889 -0.572 6.283 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.007 -0.383 7.963 1.00 0.00 H new ATOM 0 HG3 ARG A 18 0.446 -1.173 8.541 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.254 1.793 8.934 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.793 0.789 9.916 1.00 0.00 H new ATOM 0 HE ARG A 18 2.005 -0.095 9.899 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.415 1.996 11.392 1.00 0.00 H new ATOM 0 HH12 ARG A 18 0.465 2.119 12.919 1.00 0.00 H new ATOM 0 HH21 ARG A 18 3.130 0.068 11.862 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.464 1.032 13.184 1.00 0.00 H new ATOM 254 N CYS A 19 4.354 0.153 6.451 1.00 0.00 N ATOM 255 CA CYS A 19 5.444 -0.772 6.166 1.00 0.00 C ATOM 256 C CYS A 19 5.861 -1.526 7.425 1.00 0.00 C ATOM 257 O CYS A 19 5.579 -1.094 8.543 1.00 0.00 O ATOM 258 CB CYS A 19 6.644 -0.017 5.589 1.00 0.00 C ATOM 259 SG CYS A 19 7.819 -1.072 4.682 1.00 0.00 S ATOM 0 H CYS A 19 4.528 1.113 6.154 1.00 0.00 H new ATOM 0 HA CYS A 19 5.091 -1.495 5.431 1.00 0.00 H new ATOM 0 HB2 CYS A 19 6.281 0.763 4.920 1.00 0.00 H new ATOM 0 HB3 CYS A 19 7.172 0.481 6.402 1.00 0.00 H new ATOM 0 HG CYS A 19 7.230 -2.177 4.332 1.00 0.00 H new ATOM 264 N VAL A 20 6.534 -2.657 7.236 1.00 0.00 N ATOM 265 CA VAL A 20 6.991 -3.471 8.356 1.00 0.00 C ATOM 266 C VAL A 20 8.039 -2.732 9.180 1.00 0.00 C ATOM 267 O VAL A 20 8.201 -2.989 10.373 1.00 0.00 O ATOM 268 CB VAL A 20 7.582 -4.808 7.872 1.00 0.00 C ATOM 269 CG1 VAL A 20 6.492 -5.695 7.290 1.00 0.00 C ATOM 270 CG2 VAL A 20 8.685 -4.566 6.853 1.00 0.00 C ATOM 0 H VAL A 20 6.775 -3.030 6.318 1.00 0.00 H new ATOM 0 HA VAL A 20 6.120 -3.672 8.979 1.00 0.00 H new ATOM 0 HB VAL A 20 8.017 -5.323 8.728 1.00 0.00 H new ATOM 0 HG11 VAL A 20 6.929 -6.635 6.953 1.00 0.00 H new ATOM 0 HG12 VAL A 20 5.741 -5.897 8.054 1.00 0.00 H new ATOM 0 HG13 VAL A 20 6.024 -5.190 6.445 1.00 0.00 H new ATOM 0 HG21 VAL A 20 9.091 -5.522 6.522 1.00 0.00 H new ATOM 0 HG22 VAL A 20 8.278 -4.029 5.996 1.00 0.00 H new ATOM 0 HG23 VAL A 20 9.478 -3.973 7.309 1.00 0.00 H new ATOM 280 N CYS A 21 8.751 -1.813 8.536 1.00 0.00 N ATOM 281 CA CYS A 21 9.784 -1.036 9.208 1.00 0.00 C ATOM 282 C CYS A 21 9.210 -0.290 10.409 1.00 0.00 C ATOM 283 O CYS A 21 9.933 0.060 11.340 1.00 0.00 O ATOM 284 CB CYS A 21 10.420 -0.043 8.234 1.00 0.00 C ATOM 285 SG CYS A 21 11.211 -0.822 6.789 1.00 0.00 S ATOM 0 H CYS A 21 8.631 -1.589 7.548 1.00 0.00 H new ATOM 0 HA CYS A 21 10.549 -1.727 9.563 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.654 0.650 7.886 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.164 0.547 8.768 1.00 0.00 H new ATOM 0 HG CYS A 21 11.718 0.098 6.023 1.00 0.00 H new ATOM 290 N GLY A 22 7.902 -0.050 10.379 1.00 0.00 N ATOM 291 CA GLY A 22 7.252 0.653 11.470 1.00 0.00 C ATOM 292 C GLY A 22 7.722 2.088 11.597 1.00 0.00 C ATOM 293 O GLY A 22 7.810 2.624 12.701 1.00 0.00 O ATOM 0 H GLY A 22 7.282 -0.330 9.619 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.173 0.640 11.315 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.446 0.126 12.404 1.00 0.00 H new ATOM 297 N ASN A 23 8.028 2.712 10.464 1.00 0.00 N ATOM 298 CA ASN A 23 8.495 4.094 10.453 1.00 0.00 C ATOM 299 C ASN A 23 7.350 5.052 10.141 1.00 0.00 C ATOM 300 O ASN A 23 6.209 4.631 9.949 1.00 0.00 O ATOM 301 CB ASN A 23 9.615 4.268 9.426 1.00 0.00 C ATOM 302 CG ASN A 23 9.171 3.912 8.020 1.00 0.00 C ATOM 303 OD1 ASN A 23 9.152 2.741 7.641 1.00 0.00 O ATOM 304 ND2 ASN A 23 8.811 4.925 7.240 1.00 0.00 N ATOM 0 H ASN A 23 7.961 2.282 9.541 1.00 0.00 H new ATOM 0 HA ASN A 23 8.882 4.329 11.445 1.00 0.00 H new ATOM 0 HB2 ASN A 23 9.963 5.301 9.444 1.00 0.00 H new ATOM 0 HB3 ASN A 23 10.462 3.641 9.706 1.00 0.00 H new ATOM 0 HD21 ASN A 23 8.503 4.748 6.284 1.00 0.00 H new ATOM 0 HD22 ASN A 23 8.843 5.880 7.597 1.00 0.00 H new ATOM 311 N SER A 24 7.663 6.343 10.091 1.00 0.00 N ATOM 312 CA SER A 24 6.660 7.362 9.805 1.00 0.00 C ATOM 313 C SER A 24 6.996 8.109 8.517 1.00 0.00 C ATOM 314 O SER A 24 6.157 8.819 7.961 1.00 0.00 O ATOM 315 CB SER A 24 6.559 8.350 10.969 1.00 0.00 C ATOM 316 OG SER A 24 7.819 8.936 11.251 1.00 0.00 O ATOM 0 H SER A 24 8.603 6.708 10.245 1.00 0.00 H new ATOM 0 HA SER A 24 5.699 6.864 9.676 1.00 0.00 H new ATOM 0 HB2 SER A 24 5.838 9.130 10.726 1.00 0.00 H new ATOM 0 HB3 SER A 24 6.187 7.836 11.855 1.00 0.00 H new ATOM 0 HG SER A 24 7.728 9.565 11.997 1.00 0.00 H new ATOM 322 N LEU A 25 8.227 7.942 8.049 1.00 0.00 N ATOM 323 CA LEU A 25 8.676 8.599 6.826 1.00 0.00 C ATOM 324 C LEU A 25 8.283 7.787 5.596 1.00 0.00 C ATOM 325 O LEU A 25 7.808 6.658 5.712 1.00 0.00 O ATOM 326 CB LEU A 25 10.193 8.797 6.857 1.00 0.00 C ATOM 327 CG LEU A 25 11.038 7.527 6.747 1.00 0.00 C ATOM 328 CD1 LEU A 25 11.348 7.218 5.291 1.00 0.00 C ATOM 329 CD2 LEU A 25 12.323 7.671 7.549 1.00 0.00 C ATOM 0 H LEU A 25 8.933 7.357 8.497 1.00 0.00 H new ATOM 0 HA LEU A 25 8.190 9.573 6.767 1.00 0.00 H new ATOM 0 HB2 LEU A 25 10.469 9.465 6.041 1.00 0.00 H new ATOM 0 HB3 LEU A 25 10.454 9.304 7.786 1.00 0.00 H new ATOM 0 HG LEU A 25 10.467 6.696 7.160 1.00 0.00 H new ATOM 0 HD11 LEU A 25 11.950 6.311 5.232 1.00 0.00 H new ATOM 0 HD12 LEU A 25 10.417 7.072 4.744 1.00 0.00 H new ATOM 0 HD13 LEU A 25 11.900 8.049 4.852 1.00 0.00 H new ATOM 0 HD21 LEU A 25 12.912 6.758 7.459 1.00 0.00 H new ATOM 0 HD22 LEU A 25 12.899 8.513 7.166 1.00 0.00 H new ATOM 0 HD23 LEU A 25 12.080 7.845 8.597 1.00 0.00 H new ATOM 341 N GLU A 26 8.487 8.370 4.419 1.00 0.00 N ATOM 342 CA GLU A 26 8.154 7.700 3.167 1.00 0.00 C ATOM 343 C GLU A 26 8.881 8.349 1.993 1.00 0.00 C ATOM 344 O GLU A 26 9.278 9.513 2.059 1.00 0.00 O ATOM 345 CB GLU A 26 6.643 7.736 2.929 1.00 0.00 C ATOM 346 CG GLU A 26 6.095 9.135 2.710 1.00 0.00 C ATOM 347 CD GLU A 26 5.737 9.831 4.009 1.00 0.00 C ATOM 348 OE1 GLU A 26 6.372 9.526 5.040 1.00 0.00 O ATOM 349 OE2 GLU A 26 4.821 10.681 3.995 1.00 0.00 O ATOM 0 H GLU A 26 8.881 9.304 4.306 1.00 0.00 H new ATOM 0 HA GLU A 26 8.477 6.662 3.243 1.00 0.00 H new ATOM 0 HB2 GLU A 26 6.406 7.122 2.060 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.138 7.287 3.784 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.834 9.731 2.174 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.210 9.079 2.076 1.00 0.00 H new ATOM 356 N THR A 27 9.052 7.587 0.916 1.00 0.00 N ATOM 357 CA THR A 27 9.732 8.086 -0.273 1.00 0.00 C ATOM 358 C THR A 27 8.779 8.159 -1.461 1.00 0.00 C ATOM 359 O THR A 27 7.626 7.736 -1.371 1.00 0.00 O ATOM 360 CB THR A 27 10.934 7.198 -0.646 1.00 0.00 C ATOM 361 OG1 THR A 27 11.375 7.505 -1.974 1.00 0.00 O ATOM 362 CG2 THR A 27 10.567 5.725 -0.555 1.00 0.00 C ATOM 0 H THR A 27 8.729 6.622 0.843 1.00 0.00 H new ATOM 0 HA THR A 27 10.090 9.088 -0.036 1.00 0.00 H new ATOM 0 HB THR A 27 11.740 7.399 0.060 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.140 6.938 -2.204 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.431 5.117 -0.823 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.259 5.489 0.464 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.747 5.511 -1.241 1.00 0.00 H new ATOM 370 N ASP A 28 9.268 8.696 -2.573 1.00 0.00 N ATOM 371 CA ASP A 28 8.461 8.822 -3.780 1.00 0.00 C ATOM 372 C ASP A 28 8.462 7.519 -4.574 1.00 0.00 C ATOM 373 O ASP A 28 7.816 7.415 -5.616 1.00 0.00 O ATOM 374 CB ASP A 28 8.983 9.965 -4.652 1.00 0.00 C ATOM 375 CG ASP A 28 7.885 10.620 -5.467 1.00 0.00 C ATOM 376 OD1 ASP A 28 6.907 9.924 -5.812 1.00 0.00 O ATOM 377 OD2 ASP A 28 8.004 11.828 -5.760 1.00 0.00 O ATOM 0 H ASP A 28 10.220 9.051 -2.663 1.00 0.00 H new ATOM 0 HA ASP A 28 7.437 9.043 -3.480 1.00 0.00 H new ATOM 0 HB2 ASP A 28 9.457 10.714 -4.018 1.00 0.00 H new ATOM 0 HB3 ASP A 28 9.752 9.583 -5.324 1.00 0.00 H new ATOM 382 N SER A 29 9.194 6.529 -4.074 1.00 0.00 N ATOM 383 CA SER A 29 9.284 5.234 -4.739 1.00 0.00 C ATOM 384 C SER A 29 8.733 4.126 -3.846 1.00 0.00 C ATOM 385 O SER A 29 9.477 3.482 -3.107 1.00 0.00 O ATOM 386 CB SER A 29 10.736 4.929 -5.112 1.00 0.00 C ATOM 387 OG SER A 29 11.242 5.891 -6.021 1.00 0.00 O ATOM 0 H SER A 29 9.733 6.599 -3.211 1.00 0.00 H new ATOM 0 HA SER A 29 8.684 5.277 -5.648 1.00 0.00 H new ATOM 0 HB2 SER A 29 11.351 4.916 -4.212 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.800 3.936 -5.556 1.00 0.00 H new ATOM 0 HG SER A 29 12.172 5.675 -6.242 1.00 0.00 H new ATOM 393 N MET A 30 7.424 3.909 -3.923 1.00 0.00 N ATOM 394 CA MET A 30 6.773 2.878 -3.123 1.00 0.00 C ATOM 395 C MET A 30 5.621 2.239 -3.893 1.00 0.00 C ATOM 396 O MET A 30 5.357 2.597 -5.042 1.00 0.00 O ATOM 397 CB MET A 30 6.257 3.471 -1.810 1.00 0.00 C ATOM 398 CG MET A 30 7.324 4.200 -1.012 1.00 0.00 C ATOM 399 SD MET A 30 6.632 5.417 0.124 1.00 0.00 S ATOM 400 CE MET A 30 6.549 4.461 1.636 1.00 0.00 C ATOM 0 H MET A 30 6.794 4.433 -4.531 1.00 0.00 H new ATOM 0 HA MET A 30 7.510 2.107 -2.900 1.00 0.00 H new ATOM 0 HB2 MET A 30 5.443 4.162 -2.028 1.00 0.00 H new ATOM 0 HB3 MET A 30 5.841 2.671 -1.198 1.00 0.00 H new ATOM 0 HG2 MET A 30 7.910 3.474 -0.448 1.00 0.00 H new ATOM 0 HG3 MET A 30 8.009 4.698 -1.698 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.764 4.861 2.277 1.00 0.00 H new ATOM 0 HE2 MET A 30 6.327 3.421 1.397 1.00 0.00 H new ATOM 0 HE3 MET A 30 7.506 4.518 2.155 1.00 0.00 H new ATOM 410 N ILE A 31 4.941 1.294 -3.255 1.00 0.00 N ATOM 411 CA ILE A 31 3.818 0.606 -3.881 1.00 0.00 C ATOM 412 C ILE A 31 2.639 0.491 -2.920 1.00 0.00 C ATOM 413 O ILE A 31 2.803 0.089 -1.768 1.00 0.00 O ATOM 414 CB ILE A 31 4.216 -0.802 -4.359 1.00 0.00 C ATOM 415 CG1 ILE A 31 4.520 -1.704 -3.161 1.00 0.00 C ATOM 416 CG2 ILE A 31 5.416 -0.726 -5.290 1.00 0.00 C ATOM 417 CD1 ILE A 31 5.647 -1.193 -2.291 1.00 0.00 C ATOM 0 H ILE A 31 5.147 0.986 -2.305 1.00 0.00 H new ATOM 0 HA ILE A 31 3.523 1.203 -4.744 1.00 0.00 H new ATOM 0 HB ILE A 31 3.380 -1.232 -4.911 1.00 0.00 H new ATOM 0 HG12 ILE A 31 3.620 -1.804 -2.554 1.00 0.00 H new ATOM 0 HG13 ILE A 31 4.774 -2.701 -3.522 1.00 0.00 H new ATOM 0 HG21 ILE A 31 5.685 -1.730 -5.619 1.00 0.00 H new ATOM 0 HG22 ILE A 31 5.166 -0.115 -6.157 1.00 0.00 H new ATOM 0 HG23 ILE A 31 6.258 -0.279 -4.762 1.00 0.00 H new ATOM 0 HD11 ILE A 31 5.807 -1.882 -1.462 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.559 -1.119 -2.883 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.388 -0.209 -1.900 1.00 0.00 H new ATOM 429 N GLN A 32 1.453 0.844 -3.402 1.00 0.00 N ATOM 430 CA GLN A 32 0.246 0.779 -2.586 1.00 0.00 C ATOM 431 C GLN A 32 -0.362 -0.619 -2.625 1.00 0.00 C ATOM 432 O GLN A 32 -0.166 -1.367 -3.583 1.00 0.00 O ATOM 433 CB GLN A 32 -0.778 1.807 -3.069 1.00 0.00 C ATOM 434 CG GLN A 32 -1.832 2.151 -2.029 1.00 0.00 C ATOM 435 CD GLN A 32 -2.459 3.512 -2.261 1.00 0.00 C ATOM 436 OE1 GLN A 32 -2.641 3.938 -3.402 1.00 0.00 O ATOM 437 NE2 GLN A 32 -2.792 4.203 -1.177 1.00 0.00 N ATOM 0 H GLN A 32 1.301 1.178 -4.354 1.00 0.00 H new ATOM 0 HA GLN A 32 0.521 1.008 -1.556 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.256 2.718 -3.360 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.272 1.424 -3.962 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.612 1.389 -2.042 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.380 2.128 -1.038 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.623 3.811 -0.251 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.217 5.126 -1.271 1.00 0.00 H new ATOM 446 N CYS A 33 -1.101 -0.966 -1.576 1.00 0.00 N ATOM 447 CA CYS A 33 -1.738 -2.275 -1.489 1.00 0.00 C ATOM 448 C CYS A 33 -3.023 -2.310 -2.311 1.00 0.00 C ATOM 449 O CYS A 33 -3.808 -1.363 -2.293 1.00 0.00 O ATOM 450 CB CYS A 33 -2.043 -2.620 -0.030 1.00 0.00 C ATOM 451 SG CYS A 33 -2.424 -4.379 0.254 1.00 0.00 S ATOM 0 H CYS A 33 -1.273 -0.359 -0.775 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.048 -3.015 -1.894 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -1.187 -2.341 0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -2.887 -2.018 0.306 1.00 0.00 H new ATOM 0 HG CYS A 33 -1.910 -4.757 1.387 1.00 0.00 H new ATOM 456 N GLU A 34 -3.229 -3.410 -3.029 1.00 0.00 N ATOM 457 CA GLU A 34 -4.419 -3.568 -3.858 1.00 0.00 C ATOM 458 C GLU A 34 -5.687 -3.372 -3.032 1.00 0.00 C ATOM 459 O GLU A 34 -6.633 -2.718 -3.473 1.00 0.00 O ATOM 460 CB GLU A 34 -4.432 -4.951 -4.511 1.00 0.00 C ATOM 461 CG GLU A 34 -3.575 -5.041 -5.763 1.00 0.00 C ATOM 462 CD GLU A 34 -4.300 -4.555 -7.003 1.00 0.00 C ATOM 463 OE1 GLU A 34 -5.478 -4.927 -7.185 1.00 0.00 O ATOM 464 OE2 GLU A 34 -3.689 -3.803 -7.790 1.00 0.00 O ATOM 0 H GLU A 34 -2.589 -4.204 -3.053 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.392 -2.806 -4.637 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.083 -5.688 -3.788 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -5.459 -5.214 -4.764 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -2.669 -4.451 -5.622 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -3.262 -6.075 -5.911 1.00 0.00 H new ATOM 471 N ASP A 35 -5.699 -3.942 -1.832 1.00 0.00 N ATOM 472 CA ASP A 35 -6.850 -3.830 -0.944 1.00 0.00 C ATOM 473 C ASP A 35 -7.280 -2.374 -0.793 1.00 0.00 C ATOM 474 O ASP A 35 -6.460 -1.474 -0.612 1.00 0.00 O ATOM 475 CB ASP A 35 -6.522 -4.423 0.427 1.00 0.00 C ATOM 476 CG ASP A 35 -7.728 -4.460 1.345 1.00 0.00 C ATOM 477 OD1 ASP A 35 -8.230 -3.376 1.710 1.00 0.00 O ATOM 478 OD2 ASP A 35 -8.171 -5.573 1.699 1.00 0.00 O ATOM 0 H ASP A 35 -4.925 -4.486 -1.452 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.675 -4.389 -1.385 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -6.135 -5.434 0.299 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -5.731 -3.836 0.894 1.00 0.00 H new ATOM 483 N PRO A 36 -8.598 -2.136 -0.870 1.00 0.00 N ATOM 484 CA PRO A 36 -9.167 -0.791 -0.745 1.00 0.00 C ATOM 485 C PRO A 36 -9.051 -0.241 0.673 1.00 0.00 C ATOM 486 O PRO A 36 -8.565 0.871 0.879 1.00 0.00 O ATOM 487 CB PRO A 36 -10.637 -0.991 -1.122 1.00 0.00 C ATOM 488 CG PRO A 36 -10.915 -2.422 -0.814 1.00 0.00 C ATOM 489 CD PRO A 36 -9.634 -3.160 -1.084 1.00 0.00 C ATOM 0 HA PRO A 36 -8.646 -0.069 -1.373 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.286 -0.329 -0.549 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -10.809 -0.772 -2.176 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.225 -2.545 0.224 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.724 -2.805 -1.436 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.508 -4.006 -0.409 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.604 -3.555 -2.099 1.00 0.00 H new ATOM 497 N ARG A 37 -9.499 -1.027 1.646 1.00 0.00 N ATOM 498 CA ARG A 37 -9.446 -0.619 3.044 1.00 0.00 C ATOM 499 C ARG A 37 -8.001 -0.459 3.509 1.00 0.00 C ATOM 500 O ARG A 37 -7.718 0.290 4.444 1.00 0.00 O ATOM 501 CB ARG A 37 -10.166 -1.642 3.925 1.00 0.00 C ATOM 502 CG ARG A 37 -9.439 -2.972 4.031 1.00 0.00 C ATOM 503 CD ARG A 37 -9.699 -3.643 5.371 1.00 0.00 C ATOM 504 NE ARG A 37 -11.037 -4.226 5.441 1.00 0.00 N ATOM 505 CZ ARG A 37 -11.500 -4.877 6.502 1.00 0.00 C ATOM 506 NH1 ARG A 37 -10.738 -5.027 7.577 1.00 0.00 N ATOM 507 NH2 ARG A 37 -12.728 -5.379 6.490 1.00 0.00 N ATOM 0 H ARG A 37 -9.903 -1.951 1.492 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.948 0.344 3.134 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -10.290 -1.225 4.924 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -11.165 -1.814 3.525 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -9.762 -3.630 3.224 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -8.368 -2.814 3.904 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -8.955 -4.422 5.537 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -9.579 -2.913 6.171 1.00 0.00 H new ATOM 0 HE ARG A 37 -11.649 -4.128 4.631 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -9.794 -4.642 7.590 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -11.096 -5.527 8.390 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -13.317 -5.265 5.665 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -13.083 -5.879 7.305 1.00 0.00 H new ATOM 521 N CYS A 38 -7.091 -1.169 2.850 1.00 0.00 N ATOM 522 CA CYS A 38 -5.676 -1.108 3.195 1.00 0.00 C ATOM 523 C CYS A 38 -5.014 0.113 2.562 1.00 0.00 C ATOM 524 O CYS A 38 -4.587 1.033 3.259 1.00 0.00 O ATOM 525 CB CYS A 38 -4.963 -2.382 2.740 1.00 0.00 C ATOM 526 SG CYS A 38 -3.499 -2.812 3.736 1.00 0.00 S ATOM 0 H CYS A 38 -7.309 -1.794 2.074 1.00 0.00 H new ATOM 0 HA CYS A 38 -5.595 -1.022 4.279 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.669 -3.212 2.774 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.659 -2.264 1.700 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.463 -4.098 3.922 1.00 0.00 H new ATOM 531 N HIS A 39 -4.932 0.113 1.235 1.00 0.00 N ATOM 532 CA HIS A 39 -4.323 1.220 0.506 1.00 0.00 C ATOM 533 C HIS A 39 -3.144 1.797 1.283 1.00 0.00 C ATOM 534 O HIS A 39 -2.971 3.014 1.356 1.00 0.00 O ATOM 535 CB HIS A 39 -5.358 2.313 0.239 1.00 0.00 C ATOM 536 CG HIS A 39 -6.103 2.132 -1.047 1.00 0.00 C ATOM 537 ND1 HIS A 39 -7.353 2.667 -1.275 1.00 0.00 N ATOM 538 CD2 HIS A 39 -5.765 1.472 -2.180 1.00 0.00 C ATOM 539 CE1 HIS A 39 -7.754 2.342 -2.491 1.00 0.00 C ATOM 540 NE2 HIS A 39 -6.808 1.617 -3.062 1.00 0.00 N ATOM 0 H HIS A 39 -5.280 -0.641 0.643 1.00 0.00 H new ATOM 0 HA HIS A 39 -3.956 0.838 -0.447 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -6.072 2.335 1.063 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -4.857 3.281 0.226 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -4.847 0.932 -2.357 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -8.695 2.621 -2.942 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -6.846 1.228 -4.004 1.00 0.00 H new ATOM 549 N VAL A 40 -2.335 0.917 1.863 1.00 0.00 N ATOM 550 CA VAL A 40 -1.171 1.339 2.634 1.00 0.00 C ATOM 551 C VAL A 40 0.035 1.564 1.730 1.00 0.00 C ATOM 552 O VAL A 40 0.043 1.145 0.572 1.00 0.00 O ATOM 553 CB VAL A 40 -0.805 0.301 3.711 1.00 0.00 C ATOM 554 CG1 VAL A 40 -1.974 0.080 4.659 1.00 0.00 C ATOM 555 CG2 VAL A 40 -0.377 -1.008 3.065 1.00 0.00 C ATOM 0 H VAL A 40 -2.464 -0.094 1.814 1.00 0.00 H new ATOM 0 HA VAL A 40 -1.437 2.278 3.120 1.00 0.00 H new ATOM 0 HB VAL A 40 0.034 0.685 4.291 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.697 -0.657 5.413 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.229 1.021 5.147 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.835 -0.283 4.097 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -0.122 -1.730 3.841 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -1.195 -1.399 2.460 1.00 0.00 H new ATOM 0 HG23 VAL A 40 0.493 -0.834 2.431 1.00 0.00 H new ATOM 565 N TRP A 41 1.053 2.228 2.265 1.00 0.00 N ATOM 566 CA TRP A 41 2.266 2.509 1.506 1.00 0.00 C ATOM 567 C TRP A 41 3.487 1.899 2.186 1.00 0.00 C ATOM 568 O TRP A 41 3.747 2.158 3.361 1.00 0.00 O ATOM 569 CB TRP A 41 2.456 4.018 1.348 1.00 0.00 C ATOM 570 CG TRP A 41 1.412 4.661 0.485 1.00 0.00 C ATOM 571 CD1 TRP A 41 0.235 5.218 0.900 1.00 0.00 C ATOM 572 CD2 TRP A 41 1.449 4.811 -0.938 1.00 0.00 C ATOM 573 NE1 TRP A 41 -0.461 5.704 -0.180 1.00 0.00 N ATOM 574 CE2 TRP A 41 0.263 5.468 -1.319 1.00 0.00 C ATOM 575 CE3 TRP A 41 2.370 4.455 -1.927 1.00 0.00 C ATOM 576 CZ2 TRP A 41 -0.024 5.775 -2.647 1.00 0.00 C ATOM 577 CZ3 TRP A 41 2.083 4.760 -3.244 1.00 0.00 C ATOM 578 CH2 TRP A 41 0.895 5.415 -3.594 1.00 0.00 C ATOM 0 H TRP A 41 1.063 2.582 3.222 1.00 0.00 H new ATOM 0 HA TRP A 41 2.160 2.058 0.519 1.00 0.00 H new ATOM 0 HB2 TRP A 41 2.440 4.484 2.333 1.00 0.00 H new ATOM 0 HB3 TRP A 41 3.440 4.210 0.920 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.099 5.269 1.926 1.00 0.00 H new ATOM 0 HE1 TRP A 41 -1.370 6.166 -0.140 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.289 3.951 -1.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 -0.939 6.279 -2.919 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.787 4.489 -4.017 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.701 5.640 -4.632 1.00 0.00 H new ATOM 589 N GLN A 42 4.232 1.090 1.441 1.00 0.00 N ATOM 590 CA GLN A 42 5.426 0.444 1.974 1.00 0.00 C ATOM 591 C GLN A 42 6.611 0.626 1.031 1.00 0.00 C ATOM 592 O GLN A 42 6.438 0.755 -0.182 1.00 0.00 O ATOM 593 CB GLN A 42 5.165 -1.046 2.204 1.00 0.00 C ATOM 594 CG GLN A 42 3.858 -1.330 2.925 1.00 0.00 C ATOM 595 CD GLN A 42 3.906 -2.608 3.739 1.00 0.00 C ATOM 596 OE1 GLN A 42 4.696 -3.509 3.454 1.00 0.00 O ATOM 597 NE2 GLN A 42 3.060 -2.694 4.758 1.00 0.00 N ATOM 0 H GLN A 42 4.030 0.866 0.467 1.00 0.00 H new ATOM 0 HA GLN A 42 5.669 0.915 2.927 1.00 0.00 H new ATOM 0 HB2 GLN A 42 5.158 -1.558 1.242 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.988 -1.466 2.782 1.00 0.00 H new ATOM 0 HG2 GLN A 42 3.621 -0.494 3.583 1.00 0.00 H new ATOM 0 HG3 GLN A 42 3.052 -1.399 2.194 1.00 0.00 H new ATOM 0 HE21 GLN A 42 2.423 -1.923 4.958 1.00 0.00 H new ATOM 0 HE22 GLN A 42 3.047 -3.531 5.341 1.00 0.00 H new ATOM 606 N HIS A 43 7.814 0.635 1.595 1.00 0.00 N ATOM 607 CA HIS A 43 9.028 0.800 0.804 1.00 0.00 C ATOM 608 C HIS A 43 9.229 -0.384 -0.138 1.00 0.00 C ATOM 609 O HIS A 43 9.100 -1.540 0.266 1.00 0.00 O ATOM 610 CB HIS A 43 10.243 0.950 1.720 1.00 0.00 C ATOM 611 CG HIS A 43 10.127 2.087 2.688 1.00 0.00 C ATOM 612 ND1 HIS A 43 9.964 3.414 2.478 1.00 0.00 N flip ATOM 613 CD2 HIS A 43 10.177 1.920 4.055 1.00 0.00 C flip ATOM 614 CE1 HIS A 43 9.917 4.018 3.711 1.00 0.00 C flip ATOM 615 NE2 HIS A 43 10.048 3.095 4.645 1.00 0.00 N flip ATOM 0 H HIS A 43 7.974 0.530 2.597 1.00 0.00 H new ATOM 0 HA HIS A 43 8.921 1.704 0.205 1.00 0.00 H new ATOM 0 HB2 HIS A 43 10.385 0.023 2.276 1.00 0.00 H new ATOM 0 HB3 HIS A 43 11.133 1.094 1.108 1.00 0.00 H new ATOM 0 HD2 HIS A 43 10.302 0.976 4.564 1.00 0.00 H new ATOM 0 HE1 HIS A 43 9.793 5.076 3.887 1.00 0.00 H new ATOM 0 HE2 HIS A 43 10.049 3.261 5.651 1.00 0.00 H new ATOM 623 N VAL A 44 9.544 -0.088 -1.395 1.00 0.00 N ATOM 624 CA VAL A 44 9.763 -1.128 -2.393 1.00 0.00 C ATOM 625 C VAL A 44 10.899 -2.056 -1.980 1.00 0.00 C ATOM 626 O VAL A 44 10.720 -3.269 -1.885 1.00 0.00 O ATOM 627 CB VAL A 44 10.085 -0.522 -3.772 1.00 0.00 C ATOM 628 CG1 VAL A 44 10.455 -1.616 -4.762 1.00 0.00 C ATOM 629 CG2 VAL A 44 8.908 0.294 -4.283 1.00 0.00 C ATOM 0 H VAL A 44 9.653 0.863 -1.746 1.00 0.00 H new ATOM 0 HA VAL A 44 8.838 -1.700 -2.462 1.00 0.00 H new ATOM 0 HB VAL A 44 10.941 0.144 -3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 44 10.679 -1.169 -5.731 1.00 0.00 H new ATOM 0 HG12 VAL A 44 11.331 -2.154 -4.399 1.00 0.00 H new ATOM 0 HG13 VAL A 44 9.621 -2.309 -4.867 1.00 0.00 H new ATOM 0 HG21 VAL A 44 9.153 0.715 -5.258 1.00 0.00 H new ATOM 0 HG22 VAL A 44 8.032 -0.348 -4.375 1.00 0.00 H new ATOM 0 HG23 VAL A 44 8.694 1.102 -3.583 1.00 0.00 H new ATOM 639 N GLY A 45 12.070 -1.476 -1.734 1.00 0.00 N ATOM 640 CA GLY A 45 13.220 -2.267 -1.333 1.00 0.00 C ATOM 641 C GLY A 45 12.906 -3.205 -0.185 1.00 0.00 C ATOM 642 O GLY A 45 13.572 -4.225 -0.007 1.00 0.00 O ATOM 0 H GLY A 45 12.243 -0.473 -1.805 1.00 0.00 H new ATOM 0 HA2 GLY A 45 13.574 -2.847 -2.186 1.00 0.00 H new ATOM 0 HA3 GLY A 45 14.032 -1.601 -1.042 1.00 0.00 H new ATOM 646 N CYS A 46 11.889 -2.860 0.598 1.00 0.00 N ATOM 647 CA CYS A 46 11.489 -3.677 1.737 1.00 0.00 C ATOM 648 C CYS A 46 10.695 -4.898 1.279 1.00 0.00 C ATOM 649 O CYS A 46 11.205 -6.018 1.277 1.00 0.00 O ATOM 650 CB CYS A 46 10.654 -2.850 2.717 1.00 0.00 C ATOM 651 SG CYS A 46 11.630 -1.705 3.743 1.00 0.00 S ATOM 0 H CYS A 46 11.327 -2.020 0.464 1.00 0.00 H new ATOM 0 HA CYS A 46 12.393 -4.021 2.240 1.00 0.00 H new ATOM 0 HB2 CYS A 46 9.915 -2.278 2.156 1.00 0.00 H new ATOM 0 HB3 CYS A 46 10.104 -3.527 3.370 1.00 0.00 H new ATOM 0 HG CYS A 46 11.106 -1.632 4.931 1.00 0.00 H new ATOM 656 N VAL A 47 9.444 -4.671 0.891 1.00 0.00 N ATOM 657 CA VAL A 47 8.580 -5.751 0.429 1.00 0.00 C ATOM 658 C VAL A 47 9.112 -6.368 -0.859 1.00 0.00 C ATOM 659 O VAL A 47 9.294 -7.583 -0.949 1.00 0.00 O ATOM 660 CB VAL A 47 7.141 -5.255 0.191 1.00 0.00 C ATOM 661 CG1 VAL A 47 6.472 -4.905 1.512 1.00 0.00 C ATOM 662 CG2 VAL A 47 7.138 -4.061 -0.751 1.00 0.00 C ATOM 0 H VAL A 47 9.006 -3.750 0.887 1.00 0.00 H new ATOM 0 HA VAL A 47 8.571 -6.507 1.214 1.00 0.00 H new ATOM 0 HB VAL A 47 6.571 -6.058 -0.276 1.00 0.00 H new ATOM 0 HG11 VAL A 47 5.456 -4.557 1.324 1.00 0.00 H new ATOM 0 HG12 VAL A 47 6.441 -5.789 2.149 1.00 0.00 H new ATOM 0 HG13 VAL A 47 7.039 -4.119 2.010 1.00 0.00 H new ATOM 0 HG21 VAL A 47 6.113 -3.724 -0.908 1.00 0.00 H new ATOM 0 HG22 VAL A 47 7.723 -3.252 -0.315 1.00 0.00 H new ATOM 0 HG23 VAL A 47 7.575 -4.350 -1.707 1.00 0.00 H new ATOM 672 N ILE A 48 9.361 -5.524 -1.855 1.00 0.00 N ATOM 673 CA ILE A 48 9.875 -5.986 -3.138 1.00 0.00 C ATOM 674 C ILE A 48 11.327 -6.435 -3.019 1.00 0.00 C ATOM 675 O ILE A 48 12.111 -5.850 -2.270 1.00 0.00 O ATOM 676 CB ILE A 48 9.775 -4.888 -4.213 1.00 0.00 C ATOM 677 CG1 ILE A 48 8.328 -4.410 -4.352 1.00 0.00 C ATOM 678 CG2 ILE A 48 10.298 -5.403 -5.546 1.00 0.00 C ATOM 679 CD1 ILE A 48 7.344 -5.529 -4.612 1.00 0.00 C ATOM 0 H ILE A 48 9.215 -4.516 -1.798 1.00 0.00 H new ATOM 0 HA ILE A 48 9.259 -6.834 -3.438 1.00 0.00 H new ATOM 0 HB ILE A 48 10.390 -4.042 -3.905 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.038 -3.886 -3.441 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.269 -3.689 -5.167 1.00 0.00 H new ATOM 0 HG21 ILE A 48 10.221 -4.616 -6.296 1.00 0.00 H new ATOM 0 HG22 ILE A 48 11.341 -5.700 -5.437 1.00 0.00 H new ATOM 0 HG23 ILE A 48 9.707 -6.263 -5.861 1.00 0.00 H new ATOM 0 HD11 ILE A 48 6.339 -5.117 -4.699 1.00 0.00 H new ATOM 0 HD12 ILE A 48 7.609 -6.039 -5.538 1.00 0.00 H new ATOM 0 HD13 ILE A 48 7.374 -6.239 -3.786 1.00 0.00 H new ATOM 850 N LEU A 60 7.569 -1.692 -10.618 1.00 0.00 N ATOM 851 CA LEU A 60 6.688 -2.252 -9.600 1.00 0.00 C ATOM 852 C LEU A 60 5.555 -3.050 -10.239 1.00 0.00 C ATOM 853 O LEU A 60 4.974 -2.649 -11.248 1.00 0.00 O ATOM 854 CB LEU A 60 6.111 -1.137 -8.726 1.00 0.00 C ATOM 855 CG LEU A 60 5.272 -0.084 -9.450 1.00 0.00 C ATOM 856 CD1 LEU A 60 3.826 -0.541 -9.566 1.00 0.00 C ATOM 857 CD2 LEU A 60 5.353 1.253 -8.726 1.00 0.00 C ATOM 0 HA LEU A 60 7.276 -2.926 -8.977 1.00 0.00 H new ATOM 0 HB2 LEU A 60 5.496 -1.592 -7.950 1.00 0.00 H new ATOM 0 HB3 LEU A 60 6.936 -0.633 -8.223 1.00 0.00 H new ATOM 0 HG LEU A 60 5.674 0.044 -10.455 1.00 0.00 H new ATOM 0 HD11 LEU A 60 3.244 0.221 -10.084 1.00 0.00 H new ATOM 0 HD12 LEU A 60 3.783 -1.474 -10.128 1.00 0.00 H new ATOM 0 HD13 LEU A 60 3.413 -0.698 -8.570 1.00 0.00 H new ATOM 0 HD21 LEU A 60 4.750 1.991 -9.255 1.00 0.00 H new ATOM 0 HD22 LEU A 60 4.977 1.139 -7.709 1.00 0.00 H new ATOM 0 HD23 LEU A 60 6.390 1.587 -8.694 1.00 0.00 H new ATOM 869 N PRO A 61 5.232 -4.204 -9.639 1.00 0.00 N ATOM 870 CA PRO A 61 4.165 -5.081 -10.131 1.00 0.00 C ATOM 871 C PRO A 61 2.779 -4.475 -9.932 1.00 0.00 C ATOM 872 O PRO A 61 2.502 -3.866 -8.900 1.00 0.00 O ATOM 873 CB PRO A 61 4.323 -6.344 -9.282 1.00 0.00 C ATOM 874 CG PRO A 61 4.982 -5.879 -8.029 1.00 0.00 C ATOM 875 CD PRO A 61 5.882 -4.743 -8.432 1.00 0.00 C ATOM 0 HA PRO A 61 4.246 -5.259 -11.203 1.00 0.00 H new ATOM 0 HB2 PRO A 61 3.357 -6.804 -9.074 1.00 0.00 H new ATOM 0 HB3 PRO A 61 4.929 -7.092 -9.794 1.00 0.00 H new ATOM 0 HG2 PRO A 61 4.243 -5.551 -7.298 1.00 0.00 H new ATOM 0 HG3 PRO A 61 5.553 -6.684 -7.566 1.00 0.00 H new ATOM 0 HD2 PRO A 61 5.957 -3.991 -7.646 1.00 0.00 H new ATOM 0 HD3 PRO A 61 6.895 -5.087 -8.641 1.00 0.00 H new ATOM 883 N GLU A 62 1.914 -4.649 -10.926 1.00 0.00 N ATOM 884 CA GLU A 62 0.558 -4.118 -10.859 1.00 0.00 C ATOM 885 C GLU A 62 -0.165 -4.628 -9.615 1.00 0.00 C ATOM 886 O GLU A 62 -0.834 -3.866 -8.917 1.00 0.00 O ATOM 887 CB GLU A 62 -0.228 -4.506 -12.113 1.00 0.00 C ATOM 888 CG GLU A 62 0.388 -3.989 -13.402 1.00 0.00 C ATOM 889 CD GLU A 62 0.426 -2.475 -13.465 1.00 0.00 C ATOM 890 OE1 GLU A 62 -0.643 -1.848 -13.312 1.00 0.00 O ATOM 891 OE2 GLU A 62 1.525 -1.917 -13.667 1.00 0.00 O ATOM 0 H GLU A 62 2.128 -5.153 -11.787 1.00 0.00 H new ATOM 0 HA GLU A 62 0.623 -3.031 -10.801 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -0.300 -5.592 -12.165 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -1.245 -4.123 -12.027 1.00 0.00 H new ATOM 0 HG2 GLU A 62 1.402 -4.378 -13.497 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -0.181 -4.370 -14.250 1.00 0.00 H new ATOM 898 N SER A 63 -0.024 -5.922 -9.345 1.00 0.00 N ATOM 899 CA SER A 63 -0.666 -6.535 -8.188 1.00 0.00 C ATOM 900 C SER A 63 0.330 -6.717 -7.047 1.00 0.00 C ATOM 901 O SER A 63 1.438 -7.214 -7.248 1.00 0.00 O ATOM 902 CB SER A 63 -1.272 -7.887 -8.571 1.00 0.00 C ATOM 903 OG SER A 63 -0.268 -8.881 -8.685 1.00 0.00 O ATOM 0 H SER A 63 0.529 -6.566 -9.911 1.00 0.00 H new ATOM 0 HA SER A 63 -1.461 -5.870 -7.851 1.00 0.00 H new ATOM 0 HB2 SER A 63 -2.002 -8.188 -7.820 1.00 0.00 H new ATOM 0 HB3 SER A 63 -1.806 -7.795 -9.517 1.00 0.00 H new ATOM 0 HG SER A 63 0.515 -8.617 -8.158 1.00 0.00 H new ATOM 909 N PHE A 64 -0.073 -6.310 -5.847 1.00 0.00 N ATOM 910 CA PHE A 64 0.783 -6.426 -4.673 1.00 0.00 C ATOM 911 C PHE A 64 -0.045 -6.398 -3.391 1.00 0.00 C ATOM 912 O PHE A 64 -1.079 -5.733 -3.322 1.00 0.00 O ATOM 913 CB PHE A 64 1.813 -5.295 -4.652 1.00 0.00 C ATOM 914 CG PHE A 64 2.319 -4.970 -3.276 1.00 0.00 C ATOM 915 CD1 PHE A 64 1.489 -4.372 -2.342 1.00 0.00 C ATOM 916 CD2 PHE A 64 3.625 -5.262 -2.917 1.00 0.00 C ATOM 917 CE1 PHE A 64 1.952 -4.071 -1.075 1.00 0.00 C ATOM 918 CE2 PHE A 64 4.094 -4.964 -1.651 1.00 0.00 C ATOM 919 CZ PHE A 64 3.256 -4.368 -0.729 1.00 0.00 C ATOM 0 H PHE A 64 -0.987 -5.897 -5.663 1.00 0.00 H new ATOM 0 HA PHE A 64 1.304 -7.382 -4.728 1.00 0.00 H new ATOM 0 HB2 PHE A 64 2.657 -5.571 -5.285 1.00 0.00 H new ATOM 0 HB3 PHE A 64 1.367 -4.400 -5.087 1.00 0.00 H new ATOM 0 HD1 PHE A 64 0.468 -4.138 -2.607 1.00 0.00 H new ATOM 0 HD2 PHE A 64 4.284 -5.728 -3.634 1.00 0.00 H new ATOM 0 HE1 PHE A 64 1.295 -3.604 -0.356 1.00 0.00 H new ATOM 0 HE2 PHE A 64 5.114 -5.197 -1.383 1.00 0.00 H new ATOM 0 HZ PHE A 64 3.620 -4.135 0.261 1.00 0.00 H new ATOM 929 N TYR A 65 0.417 -7.125 -2.380 1.00 0.00 N ATOM 930 CA TYR A 65 -0.282 -7.187 -1.102 1.00 0.00 C ATOM 931 C TYR A 65 0.702 -7.102 0.061 1.00 0.00 C ATOM 932 O TYR A 65 1.603 -7.932 0.190 1.00 0.00 O ATOM 933 CB TYR A 65 -1.095 -8.479 -1.003 1.00 0.00 C ATOM 934 CG TYR A 65 -2.433 -8.407 -1.703 1.00 0.00 C ATOM 935 CD1 TYR A 65 -3.397 -7.488 -1.308 1.00 0.00 C ATOM 936 CD2 TYR A 65 -2.734 -9.259 -2.758 1.00 0.00 C ATOM 937 CE1 TYR A 65 -4.621 -7.418 -1.944 1.00 0.00 C ATOM 938 CE2 TYR A 65 -3.955 -9.196 -3.401 1.00 0.00 C ATOM 939 CZ TYR A 65 -4.896 -8.275 -2.991 1.00 0.00 C ATOM 940 OH TYR A 65 -6.114 -8.210 -3.627 1.00 0.00 O ATOM 0 H TYR A 65 1.272 -7.679 -2.421 1.00 0.00 H new ATOM 0 HA TYR A 65 -0.959 -6.335 -1.045 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -0.515 -9.297 -1.430 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -1.257 -8.717 0.048 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -3.186 -6.816 -0.489 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -2.001 -9.983 -3.081 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -5.359 -6.697 -1.624 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -4.172 -9.865 -4.221 1.00 0.00 H new ATOM 0 HH TYR A 65 -6.146 -8.880 -4.342 1.00 0.00 H new ATOM 950 N CYS A 66 0.523 -6.093 0.907 1.00 0.00 N ATOM 951 CA CYS A 66 1.393 -5.897 2.060 1.00 0.00 C ATOM 952 C CYS A 66 1.492 -7.174 2.890 1.00 0.00 C ATOM 953 O CYS A 66 0.883 -8.191 2.557 1.00 0.00 O ATOM 954 CB CYS A 66 0.872 -4.751 2.929 1.00 0.00 C ATOM 955 SG CYS A 66 -0.694 -5.118 3.784 1.00 0.00 S ATOM 0 H CYS A 66 -0.218 -5.398 0.815 1.00 0.00 H new ATOM 0 HA CYS A 66 2.388 -5.644 1.694 1.00 0.00 H new ATOM 0 HB2 CYS A 66 1.629 -4.500 3.672 1.00 0.00 H new ATOM 0 HB3 CYS A 66 0.734 -3.869 2.304 1.00 0.00 H new ATOM 0 HG CYS A 66 -1.524 -4.133 3.610 1.00 0.00 H new ATOM 960 N GLU A 67 2.263 -7.113 3.970 1.00 0.00 N ATOM 961 CA GLU A 67 2.443 -8.264 4.847 1.00 0.00 C ATOM 962 C GLU A 67 1.222 -8.463 5.741 1.00 0.00 C ATOM 963 O GLU A 67 1.043 -9.524 6.338 1.00 0.00 O ATOM 964 CB GLU A 67 3.696 -8.088 5.707 1.00 0.00 C ATOM 965 CG GLU A 67 3.551 -7.024 6.782 1.00 0.00 C ATOM 966 CD GLU A 67 3.637 -5.617 6.225 1.00 0.00 C ATOM 967 OE1 GLU A 67 4.533 -5.360 5.395 1.00 0.00 O ATOM 968 OE2 GLU A 67 2.806 -4.772 6.619 1.00 0.00 O ATOM 0 H GLU A 67 2.773 -6.279 4.259 1.00 0.00 H new ATOM 0 HA GLU A 67 2.562 -9.149 4.222 1.00 0.00 H new ATOM 0 HB2 GLU A 67 3.939 -9.040 6.180 1.00 0.00 H new ATOM 0 HB3 GLU A 67 4.536 -7.829 5.062 1.00 0.00 H new ATOM 0 HG2 GLU A 67 2.594 -7.152 7.288 1.00 0.00 H new ATOM 0 HG3 GLU A 67 4.330 -7.162 7.532 1.00 0.00 H new ATOM 975 N ILE A 68 0.386 -7.434 5.828 1.00 0.00 N ATOM 976 CA ILE A 68 -0.817 -7.494 6.648 1.00 0.00 C ATOM 977 C ILE A 68 -1.973 -8.130 5.882 1.00 0.00 C ATOM 978 O ILE A 68 -2.910 -8.661 6.479 1.00 0.00 O ATOM 979 CB ILE A 68 -1.243 -6.094 7.128 1.00 0.00 C ATOM 980 CG1 ILE A 68 -0.142 -5.470 7.987 1.00 0.00 C ATOM 981 CG2 ILE A 68 -2.547 -6.175 7.906 1.00 0.00 C ATOM 982 CD1 ILE A 68 -0.126 -3.958 7.944 1.00 0.00 C ATOM 0 H ILE A 68 0.520 -6.548 5.340 1.00 0.00 H new ATOM 0 HA ILE A 68 -0.577 -8.108 7.516 1.00 0.00 H new ATOM 0 HB ILE A 68 -1.402 -5.459 6.256 1.00 0.00 H new ATOM 0 HG12 ILE A 68 -0.270 -5.795 9.020 1.00 0.00 H new ATOM 0 HG13 ILE A 68 0.825 -5.845 7.653 1.00 0.00 H new ATOM 0 HG21 ILE A 68 -2.835 -5.178 8.239 1.00 0.00 H new ATOM 0 HG22 ILE A 68 -3.328 -6.583 7.265 1.00 0.00 H new ATOM 0 HG23 ILE A 68 -2.414 -6.822 8.773 1.00 0.00 H new ATOM 0 HD11 ILE A 68 0.680 -3.585 8.576 1.00 0.00 H new ATOM 0 HD12 ILE A 68 0.033 -3.625 6.918 1.00 0.00 H new ATOM 0 HD13 ILE A 68 -1.079 -3.574 8.307 1.00 0.00 H new ATOM 994 N CYS A 69 -1.899 -8.073 4.557 1.00 0.00 N ATOM 995 CA CYS A 69 -2.938 -8.644 3.707 1.00 0.00 C ATOM 996 C CYS A 69 -2.661 -10.118 3.427 1.00 0.00 C ATOM 997 O CYS A 69 -3.532 -10.969 3.610 1.00 0.00 O ATOM 998 CB CYS A 69 -3.030 -7.872 2.390 1.00 0.00 C ATOM 999 SG CYS A 69 -4.111 -6.407 2.461 1.00 0.00 S ATOM 0 H CYS A 69 -1.130 -7.637 4.048 1.00 0.00 H new ATOM 0 HA CYS A 69 -3.889 -8.564 4.234 1.00 0.00 H new ATOM 0 HB2 CYS A 69 -2.029 -7.558 2.095 1.00 0.00 H new ATOM 0 HB3 CYS A 69 -3.396 -8.543 1.613 1.00 0.00 H new ATOM 0 HG CYS A 69 -3.597 -5.453 1.742 1.00 0.00 H new ATOM 1004 N ARG A 70 -1.444 -10.413 2.982 1.00 0.00 N ATOM 1005 CA ARG A 70 -1.053 -11.783 2.676 1.00 0.00 C ATOM 1006 C ARG A 70 -1.478 -12.732 3.793 1.00 0.00 C ATOM 1007 O ARG A 70 -1.683 -13.925 3.564 1.00 0.00 O ATOM 1008 CB ARG A 70 0.460 -11.870 2.466 1.00 0.00 C ATOM 1009 CG ARG A 70 1.267 -11.555 3.715 1.00 0.00 C ATOM 1010 CD ARG A 70 2.742 -11.866 3.517 1.00 0.00 C ATOM 1011 NE ARG A 70 3.020 -13.296 3.630 1.00 0.00 N ATOM 1012 CZ ARG A 70 2.993 -14.133 2.599 1.00 0.00 C ATOM 1013 NH1 ARG A 70 2.703 -13.686 1.385 1.00 0.00 N ATOM 1014 NH2 ARG A 70 3.258 -15.420 2.782 1.00 0.00 N ATOM 0 H ARG A 70 -0.712 -9.721 2.825 1.00 0.00 H new ATOM 0 HA ARG A 70 -1.558 -12.082 1.757 1.00 0.00 H new ATOM 0 HB2 ARG A 70 0.714 -12.873 2.123 1.00 0.00 H new ATOM 0 HB3 ARG A 70 0.749 -11.180 1.673 1.00 0.00 H new ATOM 0 HG2 ARG A 70 1.147 -10.502 3.971 1.00 0.00 H new ATOM 0 HG3 ARG A 70 0.881 -12.134 4.554 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.059 -11.512 2.536 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.330 -11.323 4.257 1.00 0.00 H new ATOM 0 HE ARG A 70 3.247 -13.672 4.551 1.00 0.00 H new ATOM 0 HH11 ARG A 70 2.500 -12.697 1.241 1.00 0.00 H new ATOM 0 HH12 ARG A 70 2.683 -14.331 0.595 1.00 0.00 H new ATOM 0 HH21 ARG A 70 3.483 -15.767 3.715 1.00 0.00 H new ATOM 0 HH22 ARG A 70 3.237 -16.063 1.990 1.00 0.00 H new ATOM 1028 N LEU A 71 -1.606 -12.196 5.001 1.00 0.00 N ATOM 1029 CA LEU A 71 -2.006 -12.994 6.154 1.00 0.00 C ATOM 1030 C LEU A 71 -3.525 -13.099 6.244 1.00 0.00 C ATOM 1031 O LEU A 71 -4.064 -14.115 6.686 1.00 0.00 O ATOM 1032 CB LEU A 71 -1.448 -12.383 7.441 1.00 0.00 C ATOM 1033 CG LEU A 71 -2.347 -11.365 8.145 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -3.362 -12.072 9.030 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -1.511 -10.390 8.961 1.00 0.00 C ATOM 0 H LEU A 71 -1.438 -11.211 5.208 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.598 -13.997 6.029 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -1.232 -13.191 8.139 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -0.499 -11.900 7.209 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.889 -10.800 7.386 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -3.993 -11.332 9.523 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.982 -12.729 8.420 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -2.840 -12.662 9.783 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -2.167 -9.673 9.455 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.942 -10.938 9.712 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.824 -9.859 8.302 1.00 0.00 H new ATOM 1047 N THR A 72 -4.212 -12.043 5.821 1.00 0.00 N ATOM 1048 CA THR A 72 -5.669 -12.016 5.852 1.00 0.00 C ATOM 1049 C THR A 72 -6.258 -12.617 4.581 1.00 0.00 C ATOM 1050 O THR A 72 -7.245 -12.115 4.045 1.00 0.00 O ATOM 1051 CB THR A 72 -6.201 -10.580 6.021 1.00 0.00 C ATOM 1052 OG1 THR A 72 -5.702 -9.746 4.970 1.00 0.00 O ATOM 1053 CG2 THR A 72 -5.791 -10.007 7.369 1.00 0.00 C ATOM 0 H THR A 72 -3.782 -11.194 5.453 1.00 0.00 H new ATOM 0 HA THR A 72 -5.977 -12.614 6.710 1.00 0.00 H new ATOM 0 HB THR A 72 -7.290 -10.611 5.973 1.00 0.00 H new ATOM 0 HG1 THR A 72 -5.067 -10.254 4.423 1.00 0.00 H new ATOM 0 HG21 THR A 72 -6.178 -8.993 7.466 1.00 0.00 H new ATOM 0 HG22 THR A 72 -6.197 -10.628 8.167 1.00 0.00 H new ATOM 0 HG23 THR A 72 -4.704 -9.989 7.441 1.00 0.00 H new