USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 362 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 34 CYS SG : rot 174:sc= 0.946 USER MOD Set 1.2: A 37 CYS SG : rot -41:sc= -0.866 USER MOD Set 1.3: A 60 CYS SG : rot -62:sc= -0.441 USER MOD Set 1.4: A 63 CYS SG : rot 151:sc= 0.293 USER MOD Set 2.1: A 19 CYS SG : rot -155:sc= -0.85 USER MOD Set 2.2: A 21 CYS SG : rot 129:sc= 0.32 USER MOD Set 2.3: A 23 THR OG1 : rot -122:sc= 0.124 USER MOD Set 2.4: A 42 HIS : no HD1:sc= -0.175 X(o=-0.73,f=-0.55) USER MOD Set 2.5: A 45 CYS SG : rot -142:sc= -0.15 USER MOD Single : A 20 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.0966) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl -140:sc= -1.34 (180deg=-4.19!) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -1.32 F(o=-3.8,f=-1.3) USER MOD Single : A 43 THR OG1 : rot -78:sc= 1.21 USER MOD Single : A 49 ASN : amide:sc=-0.00175 X(o=-0.0017,f=-0.26) USER MOD Single : A 50 ASN : amide:sc= -0.0207 X(o=-0.021,f=-0.3) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -160:sc= -0.0526 (180deg=-0.333) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 3.062 10.881 6.926 1.00 0.00 N ATOM 218 CA VAL A 17 4.327 10.175 6.763 1.00 0.00 C ATOM 219 C VAL A 17 4.698 9.412 8.031 1.00 0.00 C ATOM 220 O VAL A 17 5.127 10.005 9.021 1.00 0.00 O ATOM 221 CB VAL A 17 5.469 11.144 6.408 1.00 0.00 C ATOM 222 CG1 VAL A 17 6.719 10.374 6.011 1.00 0.00 C ATOM 223 CG2 VAL A 17 5.039 12.089 5.296 1.00 0.00 C ATOM 0 HA VAL A 17 4.192 9.469 5.944 1.00 0.00 H new ATOM 0 HB VAL A 17 5.704 11.740 7.290 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.515 11.076 5.764 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.036 9.743 6.841 1.00 0.00 H new ATOM 0 HG13 VAL A 17 6.502 9.751 5.143 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.858 12.767 5.058 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.776 11.512 4.409 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.174 12.666 5.623 1.00 0.00 H new ATOM 233 N ASP A 18 4.530 8.095 7.992 1.00 0.00 N ATOM 234 CA ASP A 18 4.848 7.250 9.138 1.00 0.00 C ATOM 235 C ASP A 18 5.308 5.869 8.682 1.00 0.00 C ATOM 236 O ASP A 18 4.774 5.309 7.725 1.00 0.00 O ATOM 237 CB ASP A 18 3.632 7.119 10.056 1.00 0.00 C ATOM 238 CG ASP A 18 3.804 6.025 11.091 1.00 0.00 C ATOM 239 OD1 ASP A 18 3.847 4.840 10.700 1.00 0.00 O ATOM 240 OD2 ASP A 18 3.894 6.354 12.293 1.00 0.00 O ATOM 0 H ASP A 18 4.176 7.589 7.180 1.00 0.00 H new ATOM 0 HA ASP A 18 5.661 7.720 9.691 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.458 8.069 10.561 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.747 6.911 9.455 1.00 0.00 H new ATOM 245 N CYS A 19 6.304 5.324 9.374 1.00 0.00 N ATOM 246 CA CYS A 19 6.838 4.009 9.041 1.00 0.00 C ATOM 247 C CYS A 19 7.392 3.317 10.283 1.00 0.00 C ATOM 248 O CYS A 19 7.724 3.967 11.274 1.00 0.00 O ATOM 249 CB CYS A 19 7.934 4.135 7.982 1.00 0.00 C ATOM 250 SG CYS A 19 8.423 2.551 7.226 1.00 0.00 S ATOM 0 H CYS A 19 6.757 5.774 10.169 1.00 0.00 H new ATOM 0 HA CYS A 19 6.024 3.403 8.642 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.590 4.809 7.197 1.00 0.00 H new ATOM 0 HB3 CYS A 19 8.812 4.595 8.436 1.00 0.00 H new ATOM 0 HG CYS A 19 9.638 2.643 6.774 1.00 0.00 H new ATOM 255 N LYS A 20 7.489 1.993 10.221 1.00 0.00 N ATOM 256 CA LYS A 20 8.004 1.211 11.339 1.00 0.00 C ATOM 257 C LYS A 20 9.398 1.684 11.738 1.00 0.00 C ATOM 258 O LYS A 20 9.908 1.321 12.798 1.00 0.00 O ATOM 259 CB LYS A 20 8.043 -0.275 10.973 1.00 0.00 C ATOM 260 CG LYS A 20 9.197 -0.645 10.056 1.00 0.00 C ATOM 261 CD LYS A 20 8.777 -0.626 8.596 1.00 0.00 C ATOM 262 CE LYS A 20 8.179 -1.959 8.171 1.00 0.00 C ATOM 263 NZ LYS A 20 7.250 -1.807 7.017 1.00 0.00 N ATOM 0 H LYS A 20 7.218 1.439 9.408 1.00 0.00 H new ATOM 0 HA LYS A 20 7.335 1.353 12.188 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.113 -0.864 11.887 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.104 -0.547 10.490 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.021 0.052 10.208 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.566 -1.637 10.316 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.048 0.169 8.436 1.00 0.00 H new ATOM 0 HD3 LYS A 20 9.640 -0.397 7.971 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.980 -2.648 7.904 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.645 -2.402 9.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.688 -2.675 6.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.614 -1.002 7.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.798 -1.638 6.150 1.00 0.00 H new ATOM 277 N CYS A 21 10.009 2.497 10.883 1.00 0.00 N ATOM 278 CA CYS A 21 11.344 3.021 11.146 1.00 0.00 C ATOM 279 C CYS A 21 11.293 4.147 12.174 1.00 0.00 C ATOM 280 O CYS A 21 12.137 4.228 13.065 1.00 0.00 O ATOM 281 CB CYS A 21 11.981 3.527 9.850 1.00 0.00 C ATOM 282 SG CYS A 21 12.178 2.246 8.570 1.00 0.00 S ATOM 0 H CYS A 21 9.601 2.807 10.001 1.00 0.00 H new ATOM 0 HA CYS A 21 11.952 2.211 11.549 1.00 0.00 H new ATOM 0 HB2 CYS A 21 11.370 4.336 9.449 1.00 0.00 H new ATOM 0 HB3 CYS A 21 12.959 3.950 10.079 1.00 0.00 H new ATOM 0 HG CYS A 21 11.682 2.674 7.447 1.00 0.00 H new ATOM 287 N GLY A 22 10.294 5.016 12.044 1.00 0.00 N ATOM 288 CA GLY A 22 10.151 6.126 12.967 1.00 0.00 C ATOM 289 C GLY A 22 10.388 7.467 12.303 1.00 0.00 C ATOM 290 O GLY A 22 10.749 8.442 12.964 1.00 0.00 O ATOM 0 H GLY A 22 9.582 4.970 11.316 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.150 6.109 13.398 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.854 6.003 13.790 1.00 0.00 H new ATOM 294 N THR A 23 10.188 7.520 10.990 1.00 0.00 N ATOM 295 CA THR A 23 10.385 8.750 10.235 1.00 0.00 C ATOM 296 C THR A 23 9.179 9.674 10.364 1.00 0.00 C ATOM 297 O THR A 23 8.098 9.375 9.857 1.00 0.00 O ATOM 298 CB THR A 23 10.637 8.460 8.743 1.00 0.00 C ATOM 299 OG1 THR A 23 11.877 7.763 8.583 1.00 0.00 O ATOM 300 CG2 THR A 23 10.667 9.751 7.938 1.00 0.00 C ATOM 0 H THR A 23 9.889 6.724 10.427 1.00 0.00 H new ATOM 0 HA THR A 23 11.263 9.241 10.656 1.00 0.00 H new ATOM 0 HB THR A 23 9.821 7.839 8.373 1.00 0.00 H new ATOM 0 HG1 THR A 23 12.468 8.277 7.994 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.846 9.521 6.888 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.711 10.265 8.039 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.465 10.393 8.310 1.00 0.00 H new ATOM 308 N LYS A 24 9.372 10.799 11.045 1.00 0.00 N ATOM 309 CA LYS A 24 8.301 11.769 11.240 1.00 0.00 C ATOM 310 C LYS A 24 8.032 12.548 9.957 1.00 0.00 C ATOM 311 O LYS A 24 6.882 12.727 9.557 1.00 0.00 O ATOM 312 CB LYS A 24 8.660 12.735 12.371 1.00 0.00 C ATOM 313 CG LYS A 24 9.971 13.470 12.150 1.00 0.00 C ATOM 314 CD LYS A 24 10.651 13.806 13.466 1.00 0.00 C ATOM 315 CE LYS A 24 11.503 12.648 13.964 1.00 0.00 C ATOM 316 NZ LYS A 24 12.668 13.120 14.763 1.00 0.00 N ATOM 0 H LYS A 24 10.261 11.061 11.471 1.00 0.00 H new ATOM 0 HA LYS A 24 7.396 11.225 11.509 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.858 13.465 12.482 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.718 12.180 13.307 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.636 12.856 11.543 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.785 14.387 11.591 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.275 14.690 13.339 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.897 14.053 14.214 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.891 11.982 14.573 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.858 12.066 13.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.223 12.301 15.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.266 13.735 14.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.329 13.654 15.589 1.00 0.00 H new ATOM 330 N ASP A 25 9.101 13.008 9.315 1.00 0.00 N ATOM 331 CA ASP A 25 8.980 13.766 8.075 1.00 0.00 C ATOM 332 C ASP A 25 9.817 13.133 6.968 1.00 0.00 C ATOM 333 O ASP A 25 10.739 12.362 7.236 1.00 0.00 O ATOM 334 CB ASP A 25 9.415 15.216 8.294 1.00 0.00 C ATOM 335 CG ASP A 25 10.883 15.332 8.654 1.00 0.00 C ATOM 336 OD1 ASP A 25 11.223 15.113 9.836 1.00 0.00 O ATOM 337 OD2 ASP A 25 11.693 15.642 7.755 1.00 0.00 O ATOM 0 H ASP A 25 10.060 12.869 9.633 1.00 0.00 H new ATOM 0 HA ASP A 25 7.934 13.751 7.769 1.00 0.00 H new ATOM 0 HB2 ASP A 25 9.219 15.792 7.389 1.00 0.00 H new ATOM 0 HB3 ASP A 25 8.813 15.657 9.089 1.00 0.00 H new ATOM 342 N ASP A 26 9.489 13.462 5.723 1.00 0.00 N ATOM 343 CA ASP A 26 10.210 12.926 4.575 1.00 0.00 C ATOM 344 C ASP A 26 11.679 13.334 4.617 1.00 0.00 C ATOM 345 O ASP A 26 12.027 14.471 4.298 1.00 0.00 O ATOM 346 CB ASP A 26 9.570 13.410 3.273 1.00 0.00 C ATOM 347 CG ASP A 26 9.773 14.895 3.045 1.00 0.00 C ATOM 348 OD1 ASP A 26 9.070 15.697 3.696 1.00 0.00 O ATOM 349 OD2 ASP A 26 10.635 15.256 2.217 1.00 0.00 O ATOM 0 H ASP A 26 8.728 14.098 5.484 1.00 0.00 H new ATOM 0 HA ASP A 26 10.153 11.838 4.616 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.993 12.856 2.435 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.502 13.191 3.293 1.00 0.00 H new ATOM 354 N ASP A 27 12.536 12.400 5.013 1.00 0.00 N ATOM 355 CA ASP A 27 13.968 12.662 5.097 1.00 0.00 C ATOM 356 C ASP A 27 14.557 12.910 3.711 1.00 0.00 C ATOM 357 O ASP A 27 15.142 13.962 3.454 1.00 0.00 O ATOM 358 CB ASP A 27 14.685 11.488 5.766 1.00 0.00 C ATOM 359 CG ASP A 27 13.867 10.871 6.884 1.00 0.00 C ATOM 360 OD1 ASP A 27 13.736 11.513 7.947 1.00 0.00 O ATOM 361 OD2 ASP A 27 13.356 9.748 6.694 1.00 0.00 O ATOM 0 H ASP A 27 12.264 11.454 5.281 1.00 0.00 H new ATOM 0 HA ASP A 27 14.113 13.558 5.700 1.00 0.00 H new ATOM 0 HB2 ASP A 27 14.905 10.726 5.018 1.00 0.00 H new ATOM 0 HB3 ASP A 27 15.641 11.829 6.164 1.00 0.00 H new ATOM 366 N GLY A 28 14.399 11.934 2.823 1.00 0.00 N ATOM 367 CA GLY A 28 14.922 12.066 1.475 1.00 0.00 C ATOM 368 C GLY A 28 14.821 10.776 0.686 1.00 0.00 C ATOM 369 O GLY A 28 15.729 10.433 -0.071 1.00 0.00 O ATOM 0 H GLY A 28 13.918 11.054 3.012 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.377 12.852 0.952 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.965 12.379 1.522 1.00 0.00 H new ATOM 373 N GLU A 29 13.716 10.059 0.864 1.00 0.00 N ATOM 374 CA GLU A 29 13.503 8.798 0.163 1.00 0.00 C ATOM 375 C GLU A 29 12.115 8.755 -0.470 1.00 0.00 C ATOM 376 O GLU A 29 11.150 9.277 0.089 1.00 0.00 O ATOM 377 CB GLU A 29 13.674 7.620 1.125 1.00 0.00 C ATOM 378 CG GLU A 29 15.062 7.529 1.736 1.00 0.00 C ATOM 379 CD GLU A 29 16.034 6.758 0.866 1.00 0.00 C ATOM 380 OE1 GLU A 29 16.055 7.002 -0.359 1.00 0.00 O ATOM 381 OE2 GLU A 29 16.773 5.910 1.408 1.00 0.00 O ATOM 0 H GLU A 29 12.955 10.329 1.487 1.00 0.00 H new ATOM 0 HA GLU A 29 14.247 8.722 -0.630 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.939 7.706 1.925 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.459 6.693 0.593 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.448 8.535 1.902 1.00 0.00 H new ATOM 0 HG3 GLU A 29 14.994 7.048 2.712 1.00 0.00 H new ATOM 388 N ARG A 30 12.024 8.131 -1.639 1.00 0.00 N ATOM 389 CA ARG A 30 10.756 8.021 -2.350 1.00 0.00 C ATOM 390 C ARG A 30 9.688 7.390 -1.461 1.00 0.00 C ATOM 391 O ARG A 30 9.951 6.420 -0.752 1.00 0.00 O ATOM 392 CB ARG A 30 10.930 7.191 -3.623 1.00 0.00 C ATOM 393 CG ARG A 30 9.828 7.408 -4.647 1.00 0.00 C ATOM 394 CD ARG A 30 10.330 7.177 -6.064 1.00 0.00 C ATOM 395 NE ARG A 30 9.385 7.661 -7.066 1.00 0.00 N ATOM 396 CZ ARG A 30 8.280 7.009 -7.410 1.00 0.00 C ATOM 397 NH1 ARG A 30 7.984 5.851 -6.836 1.00 0.00 N ATOM 398 NH2 ARG A 30 7.469 7.514 -8.330 1.00 0.00 N ATOM 0 H ARG A 30 12.813 7.694 -2.114 1.00 0.00 H new ATOM 0 HA ARG A 30 10.432 9.026 -2.622 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.890 7.436 -4.078 1.00 0.00 H new ATOM 0 HB3 ARG A 30 10.963 6.135 -3.356 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.999 6.732 -4.439 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.442 8.423 -4.558 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.288 7.681 -6.196 1.00 0.00 H new ATOM 0 HD3 ARG A 30 10.506 6.112 -6.217 1.00 0.00 H new ATOM 0 HE ARG A 30 9.584 8.549 -7.527 1.00 0.00 H new ATOM 0 HH11 ARG A 30 8.605 5.459 -6.129 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.135 5.352 -7.102 1.00 0.00 H new ATOM 0 HH21 ARG A 30 7.693 8.404 -8.774 1.00 0.00 H new ATOM 0 HH22 ARG A 30 6.621 7.012 -8.593 1.00 0.00 H new ATOM 412 N MET A 31 8.482 7.948 -1.506 1.00 0.00 N ATOM 413 CA MET A 31 7.375 7.439 -0.706 1.00 0.00 C ATOM 414 C MET A 31 6.079 7.436 -1.511 1.00 0.00 C ATOM 415 O MET A 31 5.954 8.149 -2.508 1.00 0.00 O ATOM 416 CB MET A 31 7.201 8.283 0.558 1.00 0.00 C ATOM 417 CG MET A 31 8.252 8.008 1.621 1.00 0.00 C ATOM 418 SD MET A 31 7.724 8.517 3.268 1.00 0.00 S ATOM 419 CE MET A 31 8.830 9.893 3.569 1.00 0.00 C ATOM 0 H MET A 31 8.247 8.752 -2.088 1.00 0.00 H new ATOM 0 HA MET A 31 7.607 6.413 -0.420 1.00 0.00 H new ATOM 0 HB2 MET A 31 7.236 9.338 0.288 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.213 8.094 0.978 1.00 0.00 H new ATOM 0 HG2 MET A 31 8.483 6.943 1.631 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.172 8.531 1.361 1.00 0.00 H new ATOM 0 HE1 MET A 31 9.166 9.869 4.606 1.00 0.00 H new ATOM 0 HE2 MET A 31 9.692 9.819 2.906 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.306 10.830 3.379 1.00 0.00 H new ATOM 429 N LEU A 32 5.118 6.631 -1.073 1.00 0.00 N ATOM 430 CA LEU A 32 3.831 6.535 -1.753 1.00 0.00 C ATOM 431 C LEU A 32 2.687 6.464 -0.747 1.00 0.00 C ATOM 432 O LEU A 32 2.767 5.746 0.250 1.00 0.00 O ATOM 433 CB LEU A 32 3.802 5.305 -2.662 1.00 0.00 C ATOM 434 CG LEU A 32 3.494 3.972 -1.979 1.00 0.00 C ATOM 435 CD1 LEU A 32 2.984 2.959 -2.991 1.00 0.00 C ATOM 436 CD2 LEU A 32 4.728 3.441 -1.265 1.00 0.00 C ATOM 0 H LEU A 32 5.205 6.035 -0.250 1.00 0.00 H new ATOM 0 HA LEU A 32 3.702 7.431 -2.360 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.058 5.471 -3.441 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.769 5.221 -3.157 1.00 0.00 H new ATOM 0 HG LEU A 32 2.713 4.138 -1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.770 2.017 -2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.073 3.336 -3.456 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.742 2.797 -3.757 1.00 0.00 H new ATOM 0 HD21 LEU A 32 4.490 2.492 -0.785 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.530 3.291 -1.988 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.049 4.159 -0.510 1.00 0.00 H new ATOM 448 N ALA A 33 1.622 7.212 -1.016 1.00 0.00 N ATOM 449 CA ALA A 33 0.459 7.231 -0.136 1.00 0.00 C ATOM 450 C ALA A 33 -0.325 5.927 -0.236 1.00 0.00 C ATOM 451 O ALA A 33 -0.268 5.232 -1.251 1.00 0.00 O ATOM 452 CB ALA A 33 -0.436 8.415 -0.470 1.00 0.00 C ATOM 0 H ALA A 33 1.540 7.813 -1.836 1.00 0.00 H new ATOM 0 HA ALA A 33 0.811 7.335 0.890 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.300 8.417 0.194 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.123 9.342 -0.341 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.773 8.336 -1.504 1.00 0.00 H new ATOM 458 N CYS A 34 -1.058 5.600 0.824 1.00 0.00 N ATOM 459 CA CYS A 34 -1.853 4.379 0.857 1.00 0.00 C ATOM 460 C CYS A 34 -3.309 4.668 0.501 1.00 0.00 C ATOM 461 O CYS A 34 -4.009 5.371 1.229 1.00 0.00 O ATOM 462 CB CYS A 34 -1.775 3.732 2.241 1.00 0.00 C ATOM 463 SG CYS A 34 -3.175 2.633 2.628 1.00 0.00 S ATOM 0 H CYS A 34 -1.117 6.165 1.671 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.446 3.690 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.849 3.162 2.312 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.724 4.517 2.995 1.00 0.00 H new ATOM 0 HG CYS A 34 -2.953 2.028 3.757 1.00 0.00 H new ATOM 468 N ASP A 35 -3.756 4.122 -0.624 1.00 0.00 N ATOM 469 CA ASP A 35 -5.128 4.319 -1.078 1.00 0.00 C ATOM 470 C ASP A 35 -6.118 4.034 0.047 1.00 0.00 C ATOM 471 O ASP A 35 -7.158 4.683 0.152 1.00 0.00 O ATOM 472 CB ASP A 35 -5.426 3.419 -2.278 1.00 0.00 C ATOM 473 CG ASP A 35 -4.634 3.814 -3.508 1.00 0.00 C ATOM 474 OD1 ASP A 35 -4.452 5.028 -3.733 1.00 0.00 O ATOM 475 OD2 ASP A 35 -4.195 2.908 -4.248 1.00 0.00 O ATOM 0 H ASP A 35 -3.188 3.539 -1.239 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.239 5.360 -1.380 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -5.198 2.385 -2.019 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -6.491 3.463 -2.506 1.00 0.00 H new ATOM 480 N GLY A 36 -5.788 3.056 0.886 1.00 0.00 N ATOM 481 CA GLY A 36 -6.659 2.700 1.990 1.00 0.00 C ATOM 482 C GLY A 36 -7.006 3.891 2.862 1.00 0.00 C ATOM 483 O GLY A 36 -8.132 4.387 2.829 1.00 0.00 O ATOM 0 H GLY A 36 -4.933 2.504 0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.576 2.261 1.598 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.175 1.936 2.599 1.00 0.00 H new ATOM 487 N CYS A 37 -6.036 4.351 3.645 1.00 0.00 N ATOM 488 CA CYS A 37 -6.244 5.490 4.532 1.00 0.00 C ATOM 489 C CYS A 37 -5.704 6.773 3.905 1.00 0.00 C ATOM 490 O CYS A 37 -6.382 7.799 3.884 1.00 0.00 O ATOM 491 CB CYS A 37 -5.565 5.243 5.881 1.00 0.00 C ATOM 492 SG CYS A 37 -3.821 4.732 5.753 1.00 0.00 S ATOM 0 H CYS A 37 -5.098 3.953 3.683 1.00 0.00 H new ATOM 0 HA CYS A 37 -7.316 5.606 4.689 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -5.623 6.154 6.477 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -6.119 4.474 6.419 1.00 0.00 H new ATOM 0 HG CYS A 37 -3.687 3.886 4.775 1.00 0.00 H new ATOM 497 N GLY A 38 -4.478 6.705 3.395 1.00 0.00 N ATOM 498 CA GLY A 38 -3.867 7.867 2.775 1.00 0.00 C ATOM 499 C GLY A 38 -2.553 8.248 3.427 1.00 0.00 C ATOM 500 O GLY A 38 -2.208 9.428 3.501 1.00 0.00 O ATOM 0 H GLY A 38 -3.897 5.867 3.400 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.699 7.664 1.717 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -4.556 8.710 2.833 1.00 0.00 H new ATOM 504 N VAL A 39 -1.818 7.249 3.903 1.00 0.00 N ATOM 505 CA VAL A 39 -0.534 7.485 4.552 1.00 0.00 C ATOM 506 C VAL A 39 0.624 7.102 3.638 1.00 0.00 C ATOM 507 O VAL A 39 0.496 6.211 2.798 1.00 0.00 O ATOM 508 CB VAL A 39 -0.418 6.695 5.869 1.00 0.00 C ATOM 509 CG1 VAL A 39 0.970 6.859 6.470 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.489 7.139 6.854 1.00 0.00 C ATOM 0 H VAL A 39 -2.090 6.267 3.851 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.481 8.552 4.770 1.00 0.00 H new ATOM 0 HB VAL A 39 -0.572 5.638 5.652 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.033 6.294 7.400 1.00 0.00 H new ATOM 0 HG12 VAL A 39 1.717 6.487 5.768 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.156 7.914 6.673 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -1.391 6.570 7.779 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.369 8.201 7.067 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -2.475 6.964 6.423 1.00 0.00 H new ATOM 520 N TRP A 40 1.753 7.779 3.807 1.00 0.00 N ATOM 521 CA TRP A 40 2.935 7.509 2.997 1.00 0.00 C ATOM 522 C TRP A 40 3.936 6.650 3.763 1.00 0.00 C ATOM 523 O TRP A 40 4.069 6.773 4.981 1.00 0.00 O ATOM 524 CB TRP A 40 3.594 8.820 2.566 1.00 0.00 C ATOM 525 CG TRP A 40 2.697 9.694 1.743 1.00 0.00 C ATOM 526 CD1 TRP A 40 1.505 10.238 2.128 1.00 0.00 C ATOM 527 CD2 TRP A 40 2.918 10.122 0.395 1.00 0.00 C ATOM 528 NE1 TRP A 40 0.972 10.979 1.101 1.00 0.00 N ATOM 529 CE2 TRP A 40 1.821 10.924 0.027 1.00 0.00 C ATOM 530 CE3 TRP A 40 3.938 9.908 -0.536 1.00 0.00 C ATOM 531 CZ2 TRP A 40 1.716 11.509 -1.232 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.833 10.489 -1.785 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.729 11.283 -2.124 1.00 0.00 C ATOM 0 H TRP A 40 1.875 8.519 4.498 1.00 0.00 H new ATOM 0 HA TRP A 40 2.619 6.961 2.110 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.909 9.369 3.454 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.494 8.595 1.994 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.048 10.105 3.098 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.088 11.487 1.133 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.793 9.299 -0.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.865 12.120 -1.495 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.615 10.329 -2.513 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.677 11.725 -3.108 1.00 0.00 H new ATOM 544 N HIS A 41 4.637 5.781 3.042 1.00 0.00 N ATOM 545 CA HIS A 41 5.627 4.902 3.655 1.00 0.00 C ATOM 546 C HIS A 41 6.848 4.748 2.755 1.00 0.00 C ATOM 547 O HIS A 41 6.786 5.019 1.555 1.00 0.00 O ATOM 548 CB HIS A 41 5.014 3.531 3.943 1.00 0.00 C ATOM 549 CG HIS A 41 4.022 3.542 5.064 1.00 0.00 C ATOM 550 ND1 HIS A 41 2.875 4.243 5.225 1.00 0.00 N flip ATOM 551 CD2 HIS A 41 4.156 2.765 6.195 1.00 0.00 C flip ATOM 552 CE1 HIS A 41 2.342 3.879 6.437 1.00 0.00 C flip ATOM 553 NE2 HIS A 41 3.134 2.986 7.003 1.00 0.00 N flip ATOM 0 H HIS A 41 4.538 5.666 2.033 1.00 0.00 H new ATOM 0 HA HIS A 41 5.945 5.354 4.595 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.526 3.164 3.040 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.812 2.828 4.182 1.00 0.00 H new ATOM 0 HD2 HIS A 41 4.970 2.082 6.390 1.00 0.00 H new ATOM 0 HE1 HIS A 41 1.424 4.261 6.859 1.00 0.00 H new ATOM 0 HE2 HIS A 41 2.983 2.543 7.909 1.00 0.00 H new ATOM 562 N HIS A 42 7.959 4.312 3.341 1.00 0.00 N ATOM 563 CA HIS A 42 9.195 4.122 2.591 1.00 0.00 C ATOM 564 C HIS A 42 9.011 3.076 1.496 1.00 0.00 C ATOM 565 O HIS A 42 8.918 1.880 1.773 1.00 0.00 O ATOM 566 CB HIS A 42 10.326 3.701 3.530 1.00 0.00 C ATOM 567 CG HIS A 42 10.948 4.844 4.271 1.00 0.00 C ATOM 568 ND1 HIS A 42 11.311 4.772 5.599 1.00 0.00 N ATOM 569 CD2 HIS A 42 11.270 6.093 3.861 1.00 0.00 C ATOM 570 CE1 HIS A 42 11.830 5.927 5.975 1.00 0.00 C ATOM 571 NE2 HIS A 42 11.817 6.747 4.939 1.00 0.00 N ATOM 0 H HIS A 42 8.028 4.084 4.333 1.00 0.00 H new ATOM 0 HA HIS A 42 9.456 5.071 2.122 1.00 0.00 H new ATOM 0 HB2 HIS A 42 9.939 2.980 4.250 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.097 3.192 2.951 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.124 6.500 2.871 1.00 0.00 H new ATOM 0 HE1 HIS A 42 12.202 6.161 6.962 1.00 0.00 H new ATOM 0 HE2 HIS A 42 12.157 7.709 4.939 1.00 0.00 H new ATOM 579 N THR A 43 8.958 3.535 0.249 1.00 0.00 N ATOM 580 CA THR A 43 8.783 2.640 -0.888 1.00 0.00 C ATOM 581 C THR A 43 9.640 1.388 -0.739 1.00 0.00 C ATOM 582 O THR A 43 9.280 0.317 -1.227 1.00 0.00 O ATOM 583 CB THR A 43 9.141 3.339 -2.213 1.00 0.00 C ATOM 584 OG1 THR A 43 10.371 4.058 -2.071 1.00 0.00 O ATOM 585 CG2 THR A 43 8.035 4.294 -2.638 1.00 0.00 C ATOM 0 H THR A 43 9.034 4.522 0.001 1.00 0.00 H new ATOM 0 HA THR A 43 7.731 2.356 -0.908 1.00 0.00 H new ATOM 0 HB THR A 43 9.254 2.575 -2.982 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.205 4.901 -1.599 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.311 4.776 -3.576 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.107 3.739 -2.774 1.00 0.00 H new ATOM 0 HG23 THR A 43 7.894 5.053 -1.868 1.00 0.00 H new ATOM 593 N ARG A 44 10.774 1.530 -0.062 1.00 0.00 N ATOM 594 CA ARG A 44 11.683 0.410 0.150 1.00 0.00 C ATOM 595 C ARG A 44 11.167 -0.506 1.257 1.00 0.00 C ATOM 596 O ARG A 44 11.088 -1.723 1.085 1.00 0.00 O ATOM 597 CB ARG A 44 13.081 0.919 0.505 1.00 0.00 C ATOM 598 CG ARG A 44 14.037 -0.180 0.940 1.00 0.00 C ATOM 599 CD ARG A 44 15.477 0.166 0.595 1.00 0.00 C ATOM 600 NE ARG A 44 16.424 -0.435 1.530 1.00 0.00 N ATOM 601 CZ ARG A 44 17.716 -0.594 1.268 1.00 0.00 C ATOM 602 NH1 ARG A 44 18.213 -0.198 0.104 1.00 0.00 N ATOM 603 NH2 ARG A 44 18.514 -1.149 2.170 1.00 0.00 N ATOM 0 H ARG A 44 11.086 2.410 0.349 1.00 0.00 H new ATOM 0 HA ARG A 44 11.737 -0.162 -0.776 1.00 0.00 H new ATOM 0 HB2 ARG A 44 13.501 1.434 -0.359 1.00 0.00 H new ATOM 0 HB3 ARG A 44 12.998 1.655 1.305 1.00 0.00 H new ATOM 0 HG2 ARG A 44 13.947 -0.338 2.015 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.761 -1.117 0.456 1.00 0.00 H new ATOM 0 HD2 ARG A 44 15.700 -0.176 -0.416 1.00 0.00 H new ATOM 0 HD3 ARG A 44 15.601 1.249 0.600 1.00 0.00 H new ATOM 0 HE ARG A 44 16.074 -0.750 2.435 1.00 0.00 H new ATOM 0 HH11 ARG A 44 17.602 0.230 -0.592 1.00 0.00 H new ATOM 0 HH12 ARG A 44 19.206 -0.321 -0.095 1.00 0.00 H new ATOM 0 HH21 ARG A 44 18.136 -1.454 3.067 1.00 0.00 H new ATOM 0 HH22 ARG A 44 19.506 -1.270 1.967 1.00 0.00 H new ATOM 617 N CYS A 45 10.818 0.087 2.394 1.00 0.00 N ATOM 618 CA CYS A 45 10.311 -0.673 3.530 1.00 0.00 C ATOM 619 C CYS A 45 9.126 -1.542 3.117 1.00 0.00 C ATOM 620 O CYS A 45 8.908 -2.617 3.676 1.00 0.00 O ATOM 621 CB CYS A 45 9.896 0.272 4.659 1.00 0.00 C ATOM 622 SG CYS A 45 11.295 0.991 5.579 1.00 0.00 S ATOM 0 H CYS A 45 10.877 1.093 2.553 1.00 0.00 H new ATOM 0 HA CYS A 45 11.110 -1.323 3.886 1.00 0.00 H new ATOM 0 HB2 CYS A 45 9.297 1.080 4.240 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.257 -0.270 5.356 1.00 0.00 H new ATOM 0 HG CYS A 45 10.992 1.067 6.841 1.00 0.00 H new ATOM 627 N ILE A 46 8.365 -1.068 2.136 1.00 0.00 N ATOM 628 CA ILE A 46 7.204 -1.802 1.649 1.00 0.00 C ATOM 629 C ILE A 46 7.614 -2.877 0.648 1.00 0.00 C ATOM 630 O ILE A 46 6.860 -3.812 0.382 1.00 0.00 O ATOM 631 CB ILE A 46 6.182 -0.860 0.984 1.00 0.00 C ATOM 632 CG1 ILE A 46 6.786 -0.216 -0.265 1.00 0.00 C ATOM 633 CG2 ILE A 46 5.726 0.206 1.969 1.00 0.00 C ATOM 634 CD1 ILE A 46 5.750 0.301 -1.239 1.00 0.00 C ATOM 0 H ILE A 46 8.532 -0.180 1.663 1.00 0.00 H new ATOM 0 HA ILE A 46 6.741 -2.274 2.516 1.00 0.00 H new ATOM 0 HB ILE A 46 5.313 -1.445 0.683 1.00 0.00 H new ATOM 0 HG12 ILE A 46 7.432 0.608 0.037 1.00 0.00 H new ATOM 0 HG13 ILE A 46 7.417 -0.946 -0.772 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.004 0.864 1.485 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.261 -0.271 2.832 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.586 0.790 2.297 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.250 0.744 -2.100 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.119 -0.523 -1.570 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.134 1.055 -0.749 1.00 0.00 H new ATOM 646 N GLY A 47 8.816 -2.737 0.097 1.00 0.00 N ATOM 647 CA GLY A 47 9.306 -3.705 -0.868 1.00 0.00 C ATOM 648 C GLY A 47 9.203 -3.204 -2.295 1.00 0.00 C ATOM 649 O GLY A 47 8.478 -3.777 -3.109 1.00 0.00 O ATOM 0 H GLY A 47 9.459 -1.972 0.301 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.346 -3.943 -0.644 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.739 -4.631 -0.769 1.00 0.00 H new ATOM 653 N ILE A 48 9.927 -2.132 -2.598 1.00 0.00 N ATOM 654 CA ILE A 48 9.912 -1.555 -3.937 1.00 0.00 C ATOM 655 C ILE A 48 11.189 -0.768 -4.210 1.00 0.00 C ATOM 656 O ILE A 48 11.505 0.187 -3.503 1.00 0.00 O ATOM 657 CB ILE A 48 8.699 -0.628 -4.137 1.00 0.00 C ATOM 658 CG1 ILE A 48 7.399 -1.432 -4.068 1.00 0.00 C ATOM 659 CG2 ILE A 48 8.805 0.104 -5.466 1.00 0.00 C ATOM 660 CD1 ILE A 48 6.229 -0.749 -4.742 1.00 0.00 C ATOM 0 H ILE A 48 10.531 -1.646 -1.935 1.00 0.00 H new ATOM 0 HA ILE A 48 9.843 -2.387 -4.638 1.00 0.00 H new ATOM 0 HB ILE A 48 8.690 0.112 -3.337 1.00 0.00 H new ATOM 0 HG12 ILE A 48 7.558 -2.405 -4.533 1.00 0.00 H new ATOM 0 HG13 ILE A 48 7.150 -1.615 -3.023 1.00 0.00 H new ATOM 0 HG21 ILE A 48 7.940 0.755 -5.593 1.00 0.00 H new ATOM 0 HG22 ILE A 48 9.716 0.703 -5.480 1.00 0.00 H new ATOM 0 HG23 ILE A 48 8.835 -0.621 -6.279 1.00 0.00 H new ATOM 0 HD11 ILE A 48 5.342 -1.376 -4.654 1.00 0.00 H new ATOM 0 HD12 ILE A 48 6.043 0.212 -4.262 1.00 0.00 H new ATOM 0 HD13 ILE A 48 6.458 -0.590 -5.796 1.00 0.00 H new ATOM 672 N ASN A 49 11.920 -1.176 -5.243 1.00 0.00 N ATOM 673 CA ASN A 49 13.163 -0.508 -5.611 1.00 0.00 C ATOM 674 C ASN A 49 13.001 0.260 -6.920 1.00 0.00 C ATOM 675 O ASN A 49 12.051 0.036 -7.669 1.00 0.00 O ATOM 676 CB ASN A 49 14.295 -1.529 -5.743 1.00 0.00 C ATOM 677 CG ASN A 49 14.856 -1.947 -4.398 1.00 0.00 C ATOM 678 OD1 ASN A 49 14.126 -2.425 -3.530 1.00 0.00 O ATOM 679 ND2 ASN A 49 16.160 -1.769 -4.220 1.00 0.00 N ATOM 0 H ASN A 49 11.673 -1.966 -5.840 1.00 0.00 H new ATOM 0 HA ASN A 49 13.412 0.202 -4.822 1.00 0.00 H new ATOM 0 HB2 ASN A 49 13.927 -2.410 -6.270 1.00 0.00 H new ATOM 0 HB3 ASN A 49 15.094 -1.105 -6.351 1.00 0.00 H new ATOM 0 HD21 ASN A 49 16.595 -2.032 -3.336 1.00 0.00 H new ATOM 0 HD22 ASN A 49 16.727 -1.369 -4.968 1.00 0.00 H new ATOM 686 N ASN A 50 13.936 1.166 -7.187 1.00 0.00 N ATOM 687 CA ASN A 50 13.897 1.967 -8.405 1.00 0.00 C ATOM 688 C ASN A 50 13.721 1.081 -9.634 1.00 0.00 C ATOM 689 O ASN A 50 13.230 1.529 -10.670 1.00 0.00 O ATOM 690 CB ASN A 50 15.178 2.794 -8.538 1.00 0.00 C ATOM 691 CG ASN A 50 16.363 1.956 -8.979 1.00 0.00 C ATOM 692 OD1 ASN A 50 16.600 1.778 -10.174 1.00 0.00 O ATOM 693 ND2 ASN A 50 17.113 1.438 -8.014 1.00 0.00 N ATOM 0 H ASN A 50 14.729 1.364 -6.577 1.00 0.00 H new ATOM 0 HA ASN A 50 13.043 2.641 -8.339 1.00 0.00 H new ATOM 0 HB2 ASN A 50 15.016 3.597 -9.257 1.00 0.00 H new ATOM 0 HB3 ASN A 50 15.405 3.264 -7.581 1.00 0.00 H new ATOM 0 HD21 ASN A 50 17.924 0.866 -8.250 1.00 0.00 H new ATOM 0 HD22 ASN A 50 16.879 1.612 -7.037 1.00 0.00 H new ATOM 700 N ALA A 51 14.124 -0.180 -9.511 1.00 0.00 N ATOM 701 CA ALA A 51 14.008 -1.130 -10.610 1.00 0.00 C ATOM 702 C ALA A 51 12.641 -1.805 -10.611 1.00 0.00 C ATOM 703 O ALA A 51 12.527 -2.998 -10.895 1.00 0.00 O ATOM 704 CB ALA A 51 15.114 -2.171 -10.526 1.00 0.00 C ATOM 0 H ALA A 51 14.534 -0.567 -8.661 1.00 0.00 H new ATOM 0 HA ALA A 51 14.112 -0.580 -11.545 1.00 0.00 H new ATOM 0 HB1 ALA A 51 15.015 -2.874 -11.353 1.00 0.00 H new ATOM 0 HB2 ALA A 51 16.084 -1.677 -10.584 1.00 0.00 H new ATOM 0 HB3 ALA A 51 15.036 -2.709 -9.581 1.00 0.00 H new ATOM 710 N ASP A 52 11.607 -1.036 -10.290 1.00 0.00 N ATOM 711 CA ASP A 52 10.246 -1.561 -10.254 1.00 0.00 C ATOM 712 C ASP A 52 9.234 -0.434 -10.073 1.00 0.00 C ATOM 713 O ASP A 52 9.307 0.330 -9.111 1.00 0.00 O ATOM 714 CB ASP A 52 10.100 -2.581 -9.123 1.00 0.00 C ATOM 715 CG ASP A 52 10.490 -3.981 -9.553 1.00 0.00 C ATOM 716 OD1 ASP A 52 10.052 -4.412 -10.641 1.00 0.00 O ATOM 717 OD2 ASP A 52 11.235 -4.646 -8.803 1.00 0.00 O ATOM 0 H ASP A 52 11.684 -0.047 -10.051 1.00 0.00 H new ATOM 0 HA ASP A 52 10.047 -2.054 -11.206 1.00 0.00 H new ATOM 0 HB2 ASP A 52 10.721 -2.276 -8.281 1.00 0.00 H new ATOM 0 HB3 ASP A 52 9.068 -2.586 -8.773 1.00 0.00 H new ATOM 722 N ALA A 53 8.291 -0.336 -11.004 1.00 0.00 N ATOM 723 CA ALA A 53 7.264 0.696 -10.947 1.00 0.00 C ATOM 724 C ALA A 53 6.389 0.532 -9.709 1.00 0.00 C ATOM 725 O ALA A 53 6.559 -0.413 -8.937 1.00 0.00 O ATOM 726 CB ALA A 53 6.412 0.663 -12.207 1.00 0.00 C ATOM 0 H ALA A 53 8.217 -0.960 -11.808 1.00 0.00 H new ATOM 0 HA ALA A 53 7.760 1.664 -10.883 1.00 0.00 H new ATOM 0 HB1 ALA A 53 5.649 1.439 -12.151 1.00 0.00 H new ATOM 0 HB2 ALA A 53 7.044 0.838 -13.078 1.00 0.00 H new ATOM 0 HB3 ALA A 53 5.932 -0.312 -12.296 1.00 0.00 H new ATOM 732 N LEU A 54 5.452 1.455 -9.526 1.00 0.00 N ATOM 733 CA LEU A 54 4.549 1.413 -8.381 1.00 0.00 C ATOM 734 C LEU A 54 3.300 0.599 -8.702 1.00 0.00 C ATOM 735 O LEU A 54 2.777 0.633 -9.816 1.00 0.00 O ATOM 736 CB LEU A 54 4.155 2.831 -7.964 1.00 0.00 C ATOM 737 CG LEU A 54 5.286 3.714 -7.435 1.00 0.00 C ATOM 738 CD1 LEU A 54 4.825 5.158 -7.317 1.00 0.00 C ATOM 739 CD2 LEU A 54 5.780 3.199 -6.090 1.00 0.00 C ATOM 0 H LEU A 54 5.297 2.242 -10.156 1.00 0.00 H new ATOM 0 HA LEU A 54 5.072 0.931 -7.555 1.00 0.00 H new ATOM 0 HB2 LEU A 54 3.704 3.329 -8.823 1.00 0.00 H new ATOM 0 HB3 LEU A 54 3.385 2.761 -7.195 1.00 0.00 H new ATOM 0 HG LEU A 54 6.113 3.675 -8.143 1.00 0.00 H new ATOM 0 HD11 LEU A 54 5.643 5.771 -6.939 1.00 0.00 H new ATOM 0 HD12 LEU A 54 4.520 5.524 -8.297 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.981 5.215 -6.630 1.00 0.00 H new ATOM 0 HD21 LEU A 54 6.585 3.839 -5.729 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.959 3.208 -5.373 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.150 2.180 -6.204 1.00 0.00 H new ATOM 751 N PRO A 55 2.807 -0.149 -7.704 1.00 0.00 N ATOM 752 CA PRO A 55 1.612 -0.983 -7.855 1.00 0.00 C ATOM 753 C PRO A 55 0.339 -0.153 -7.992 1.00 0.00 C ATOM 754 O PRO A 55 0.127 0.802 -7.246 1.00 0.00 O ATOM 755 CB PRO A 55 1.582 -1.798 -6.560 1.00 0.00 C ATOM 756 CG PRO A 55 2.319 -0.964 -5.570 1.00 0.00 C ATOM 757 CD PRO A 55 3.380 -0.237 -6.350 1.00 0.00 C ATOM 0 HA PRO A 55 1.652 -1.593 -8.758 1.00 0.00 H new ATOM 0 HB2 PRO A 55 0.559 -1.987 -6.235 1.00 0.00 H new ATOM 0 HB3 PRO A 55 2.059 -2.769 -6.692 1.00 0.00 H new ATOM 0 HG2 PRO A 55 1.648 -0.262 -5.075 1.00 0.00 H new ATOM 0 HG3 PRO A 55 2.763 -1.584 -4.791 1.00 0.00 H new ATOM 0 HD2 PRO A 55 3.580 0.750 -5.933 1.00 0.00 H new ATOM 0 HD3 PRO A 55 4.324 -0.781 -6.348 1.00 0.00 H new ATOM 765 N SER A 56 -0.504 -0.525 -8.950 1.00 0.00 N ATOM 766 CA SER A 56 -1.754 0.187 -9.186 1.00 0.00 C ATOM 767 C SER A 56 -2.443 0.527 -7.868 1.00 0.00 C ATOM 768 O SER A 56 -2.954 1.633 -7.688 1.00 0.00 O ATOM 769 CB SER A 56 -2.687 -0.653 -10.061 1.00 0.00 C ATOM 770 OG SER A 56 -4.002 -0.126 -10.056 1.00 0.00 O ATOM 0 H SER A 56 -0.344 -1.315 -9.575 1.00 0.00 H new ATOM 0 HA SER A 56 -1.521 1.117 -9.704 1.00 0.00 H new ATOM 0 HB2 SER A 56 -2.307 -0.680 -11.082 1.00 0.00 H new ATOM 0 HB3 SER A 56 -2.702 -1.681 -9.699 1.00 0.00 H new ATOM 0 HG SER A 56 -4.578 -0.679 -10.623 1.00 0.00 H new ATOM 776 N LYS A 57 -2.454 -0.432 -6.949 1.00 0.00 N ATOM 777 CA LYS A 57 -3.078 -0.236 -5.646 1.00 0.00 C ATOM 778 C LYS A 57 -2.159 -0.711 -4.525 1.00 0.00 C ATOM 779 O LYS A 57 -1.631 -1.823 -4.570 1.00 0.00 O ATOM 780 CB LYS A 57 -4.411 -0.986 -5.579 1.00 0.00 C ATOM 781 CG LYS A 57 -5.480 -0.410 -6.491 1.00 0.00 C ATOM 782 CD LYS A 57 -6.143 0.809 -5.871 1.00 0.00 C ATOM 783 CE LYS A 57 -7.150 0.413 -4.803 1.00 0.00 C ATOM 784 NZ LYS A 57 -8.331 -0.282 -5.384 1.00 0.00 N ATOM 0 H LYS A 57 -2.038 -1.353 -7.082 1.00 0.00 H new ATOM 0 HA LYS A 57 -3.260 0.831 -5.515 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -4.244 -2.030 -5.843 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -4.775 -0.971 -4.552 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -5.035 -0.136 -7.448 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.233 -1.171 -6.696 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.382 1.455 -5.433 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.643 1.387 -6.648 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -6.668 -0.238 -4.073 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.480 1.303 -4.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -9.126 -0.235 -4.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -8.602 0.180 -6.276 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -8.092 -1.277 -5.568 1.00 0.00 H new ATOM 798 N PHE A 58 -1.972 0.138 -3.520 1.00 0.00 N ATOM 799 CA PHE A 58 -1.117 -0.195 -2.387 1.00 0.00 C ATOM 800 C PHE A 58 -1.884 -0.080 -1.073 1.00 0.00 C ATOM 801 O PHE A 58 -2.609 0.890 -0.847 1.00 0.00 O ATOM 802 CB PHE A 58 0.107 0.723 -2.358 1.00 0.00 C ATOM 803 CG PHE A 58 0.942 0.569 -1.119 1.00 0.00 C ATOM 804 CD1 PHE A 58 1.724 -0.560 -0.930 1.00 0.00 C ATOM 805 CD2 PHE A 58 0.947 1.553 -0.143 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.492 -0.704 0.209 1.00 0.00 C ATOM 807 CE2 PHE A 58 1.714 1.414 0.998 1.00 0.00 C ATOM 808 CZ PHE A 58 2.488 0.285 1.174 1.00 0.00 C ATOM 0 H PHE A 58 -2.401 1.062 -3.467 1.00 0.00 H new ATOM 0 HA PHE A 58 -0.787 -1.227 -2.505 1.00 0.00 H new ATOM 0 HB2 PHE A 58 0.726 0.518 -3.231 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -0.223 1.759 -2.438 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.733 -1.335 -1.682 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.344 2.439 -0.276 1.00 0.00 H new ATOM 0 HE1 PHE A 58 3.095 -1.589 0.345 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.708 2.188 1.751 1.00 0.00 H new ATOM 0 HZ PHE A 58 3.089 0.175 2.064 1.00 0.00 H new ATOM 818 N LEU A 59 -1.721 -1.077 -0.211 1.00 0.00 N ATOM 819 CA LEU A 59 -2.398 -1.090 1.081 1.00 0.00 C ATOM 820 C LEU A 59 -1.396 -1.247 2.220 1.00 0.00 C ATOM 821 O LEU A 59 -0.622 -2.204 2.253 1.00 0.00 O ATOM 822 CB LEU A 59 -3.425 -2.223 1.130 1.00 0.00 C ATOM 823 CG LEU A 59 -4.783 -1.926 0.493 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.483 -0.796 1.232 1.00 0.00 C ATOM 825 CD2 LEU A 59 -4.618 -1.582 -0.980 1.00 0.00 C ATOM 0 H LEU A 59 -1.126 -1.887 -0.383 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.912 -0.137 1.203 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -2.997 -3.096 0.636 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.587 -2.495 2.173 1.00 0.00 H new ATOM 0 HG LEU A 59 -5.402 -2.820 0.569 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.448 -0.598 0.765 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.636 -1.081 2.273 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.868 0.103 1.189 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.595 -1.374 -1.417 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.981 -0.703 -1.079 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.160 -2.423 -1.501 1.00 0.00 H new ATOM 837 N CYS A 60 -1.417 -0.302 3.154 1.00 0.00 N ATOM 838 CA CYS A 60 -0.512 -0.335 4.297 1.00 0.00 C ATOM 839 C CYS A 60 -0.939 -1.406 5.297 1.00 0.00 C ATOM 840 O CYS A 60 -2.129 -1.664 5.478 1.00 0.00 O ATOM 841 CB CYS A 60 -0.472 1.032 4.982 1.00 0.00 C ATOM 842 SG CYS A 60 -1.852 1.327 6.134 1.00 0.00 S ATOM 0 H CYS A 60 -2.051 0.497 3.142 1.00 0.00 H new ATOM 0 HA CYS A 60 0.486 -0.580 3.933 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.468 1.127 5.526 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.478 1.810 4.218 1.00 0.00 H new ATOM 0 HG CYS A 60 -2.976 1.298 5.481 1.00 0.00 H new ATOM 847 N PHE A 61 0.042 -2.026 5.946 1.00 0.00 N ATOM 848 CA PHE A 61 -0.231 -3.069 6.928 1.00 0.00 C ATOM 849 C PHE A 61 -1.470 -2.730 7.751 1.00 0.00 C ATOM 850 O PHE A 61 -2.425 -3.505 7.802 1.00 0.00 O ATOM 851 CB PHE A 61 0.974 -3.256 7.852 1.00 0.00 C ATOM 852 CG PHE A 61 2.073 -4.080 7.245 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.956 -3.520 6.337 1.00 0.00 C ATOM 854 CD2 PHE A 61 2.222 -5.416 7.582 1.00 0.00 C ATOM 855 CE1 PHE A 61 3.969 -4.276 5.777 1.00 0.00 C ATOM 856 CE2 PHE A 61 3.233 -6.177 7.026 1.00 0.00 C ATOM 857 CZ PHE A 61 4.107 -5.606 6.121 1.00 0.00 C ATOM 0 H PHE A 61 1.032 -1.824 5.809 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.417 -3.999 6.391 1.00 0.00 H new ATOM 0 HB2 PHE A 61 1.371 -2.277 8.121 1.00 0.00 H new ATOM 0 HB3 PHE A 61 0.643 -3.730 8.776 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.852 -2.480 6.063 1.00 0.00 H new ATOM 0 HD2 PHE A 61 1.540 -5.868 8.287 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.652 -3.827 5.071 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.340 -7.217 7.299 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.897 -6.199 5.684 1.00 0.00 H new ATOM 867 N ARG A 62 -1.446 -1.567 8.394 1.00 0.00 N ATOM 868 CA ARG A 62 -2.566 -1.126 9.217 1.00 0.00 C ATOM 869 C ARG A 62 -3.890 -1.323 8.484 1.00 0.00 C ATOM 870 O ARG A 62 -4.897 -1.695 9.088 1.00 0.00 O ATOM 871 CB ARG A 62 -2.397 0.346 9.599 1.00 0.00 C ATOM 872 CG ARG A 62 -1.550 0.559 10.843 1.00 0.00 C ATOM 873 CD ARG A 62 -0.078 0.714 10.495 1.00 0.00 C ATOM 874 NE ARG A 62 0.205 2.005 9.872 1.00 0.00 N ATOM 875 CZ ARG A 62 0.365 3.131 10.558 1.00 0.00 C ATOM 876 NH1 ARG A 62 0.272 3.126 11.880 1.00 0.00 N ATOM 877 NH2 ARG A 62 0.620 4.267 9.920 1.00 0.00 N ATOM 0 H ARG A 62 -0.664 -0.913 8.361 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.579 -1.731 10.124 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -1.942 0.879 8.764 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -3.381 0.786 9.760 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -1.895 1.447 11.372 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -1.678 -0.285 11.520 1.00 0.00 H new ATOM 0 HD2 ARG A 62 0.521 0.609 11.399 1.00 0.00 H new ATOM 0 HD3 ARG A 62 0.221 -0.088 9.820 1.00 0.00 H new ATOM 0 HE ARG A 62 0.284 2.044 8.856 1.00 0.00 H new ATOM 0 HH11 ARG A 62 0.077 2.255 12.374 1.00 0.00 H new ATOM 0 HH12 ARG A 62 0.396 3.993 12.403 1.00 0.00 H new ATOM 0 HH21 ARG A 62 0.693 4.275 8.903 1.00 0.00 H new ATOM 0 HH22 ARG A 62 0.743 5.132 10.447 1.00 0.00 H new ATOM 891 N CYS A 63 -3.881 -1.072 7.179 1.00 0.00 N ATOM 892 CA CYS A 63 -5.080 -1.221 6.363 1.00 0.00 C ATOM 893 C CYS A 63 -5.326 -2.687 6.021 1.00 0.00 C ATOM 894 O CYS A 63 -6.457 -3.171 6.093 1.00 0.00 O ATOM 895 CB CYS A 63 -4.953 -0.400 5.079 1.00 0.00 C ATOM 896 SG CYS A 63 -5.500 1.330 5.244 1.00 0.00 S ATOM 0 H CYS A 63 -3.056 -0.764 6.664 1.00 0.00 H new ATOM 0 HA CYS A 63 -5.930 -0.853 6.939 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.912 -0.411 4.755 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.537 -0.881 4.294 1.00 0.00 H new ATOM 0 HG CYS A 63 -4.833 2.077 4.415 1.00 0.00 H new ATOM 901 N ILE A 64 -4.261 -3.389 5.649 1.00 0.00 N ATOM 902 CA ILE A 64 -4.361 -4.800 5.297 1.00 0.00 C ATOM 903 C ILE A 64 -5.388 -5.513 6.171 1.00 0.00 C ATOM 904 O ILE A 64 -6.173 -6.326 5.684 1.00 0.00 O ATOM 905 CB ILE A 64 -3.003 -5.513 5.435 1.00 0.00 C ATOM 906 CG1 ILE A 64 -1.963 -4.857 4.525 1.00 0.00 C ATOM 907 CG2 ILE A 64 -3.145 -6.991 5.107 1.00 0.00 C ATOM 908 CD1 ILE A 64 -2.350 -4.865 3.062 1.00 0.00 C ATOM 0 H ILE A 64 -3.319 -3.004 5.584 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.680 -4.843 4.256 1.00 0.00 H new ATOM 0 HB ILE A 64 -2.664 -5.421 6.467 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -1.809 -3.827 4.846 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -1.011 -5.374 4.644 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -2.177 -7.481 5.209 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -3.858 -7.449 5.793 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -3.503 -7.104 4.084 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.567 -4.384 2.476 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.476 -5.894 2.725 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -3.286 -4.323 2.930 1.00 0.00 H new ATOM 920 N GLU A 65 -5.376 -5.201 7.463 1.00 0.00 N ATOM 921 CA GLU A 65 -6.308 -5.812 8.404 1.00 0.00 C ATOM 922 C GLU A 65 -7.645 -5.078 8.399 1.00 0.00 C ATOM 923 O GLU A 65 -8.701 -5.686 8.586 1.00 0.00 O ATOM 924 CB GLU A 65 -5.717 -5.809 9.815 1.00 0.00 C ATOM 925 CG GLU A 65 -4.903 -7.051 10.138 1.00 0.00 C ATOM 926 CD GLU A 65 -3.541 -7.046 9.471 1.00 0.00 C ATOM 927 OE1 GLU A 65 -2.698 -6.205 9.848 1.00 0.00 O ATOM 928 OE2 GLU A 65 -3.319 -7.883 8.571 1.00 0.00 O ATOM 0 H GLU A 65 -4.732 -4.530 7.882 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.478 -6.842 8.091 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.084 -4.930 9.932 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -6.527 -5.718 10.539 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -4.774 -7.126 11.218 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -5.455 -7.935 9.821 1.00 0.00 H new ATOM 935 N LEU A 66 -7.594 -3.768 8.184 1.00 0.00 N ATOM 936 CA LEU A 66 -8.801 -2.950 8.155 1.00 0.00 C ATOM 937 C LEU A 66 -9.780 -3.460 7.103 1.00 0.00 C ATOM 938 O LEU A 66 -10.981 -3.561 7.355 1.00 0.00 O ATOM 939 CB LEU A 66 -8.444 -1.490 7.871 1.00 0.00 C ATOM 940 CG LEU A 66 -9.377 -0.440 8.478 1.00 0.00 C ATOM 941 CD1 LEU A 66 -8.844 0.960 8.220 1.00 0.00 C ATOM 942 CD2 LEU A 66 -10.784 -0.589 7.917 1.00 0.00 C ATOM 0 H LEU A 66 -6.730 -3.250 8.027 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.279 -3.018 9.132 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -7.434 -1.306 8.238 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -8.421 -1.346 6.791 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.418 -0.598 9.556 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -9.520 1.693 8.659 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -7.857 1.062 8.670 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.772 1.130 7.146 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -11.434 0.166 8.360 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -10.760 -0.458 6.835 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -11.167 -1.582 8.154 1.00 0.00 H new ATOM 954 N SER A 67 -9.258 -3.782 5.924 1.00 0.00 N ATOM 955 CA SER A 67 -10.086 -4.281 4.832 1.00 0.00 C ATOM 956 C SER A 67 -10.919 -5.477 5.284 1.00 0.00 C ATOM 957 O SER A 67 -10.516 -6.227 6.172 1.00 0.00 O ATOM 958 CB SER A 67 -9.212 -4.675 3.640 1.00 0.00 C ATOM 959 OG SER A 67 -9.991 -4.832 2.466 1.00 0.00 O ATOM 0 H SER A 67 -8.266 -3.706 5.700 1.00 0.00 H new ATOM 0 HA SER A 67 -10.763 -3.483 4.529 1.00 0.00 H new ATOM 0 HB2 SER A 67 -8.451 -3.913 3.476 1.00 0.00 H new ATOM 0 HB3 SER A 67 -8.689 -5.606 3.860 1.00 0.00 H new ATOM 0 HG SER A 67 -9.409 -5.082 1.718 1.00 0.00 H new