USER MOD reduce.3.24.130724 H: found=0, std=0, add=369, rem=0, adj=16 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 173:sc= 0.42 USER MOD Set 1.2: A 37 CYS SG : rot 56:sc= 0.398 USER MOD Set 1.3: A 60 CYS SG : rot 180:sc= -0.434 USER MOD Set 1.4: A 63 CYS SG : rot 137:sc= 0.19 USER MOD Set 2.1: A 49 ASN : amide:sc= -0.349 K(o=-1.4,f=-4.3!) USER MOD Set 2.2: A 50 ASN : amide:sc= -1.06 X(o=-1.4,f=-1) USER MOD Set 3.1: A 19 CYS SG : rot -119:sc= -0.0316 USER MOD Set 3.2: A 21 CYS SG : rot 180:sc= -1.21 USER MOD Set 3.3: A 23 THR OG1 : rot 155:sc= 0.349 USER MOD Set 3.4: A 41 HIS :FLIP no HE2:sc= -2.35 X(o=-4.6,f=-4.3) USER MOD Set 3.5: A 42 HIS :FLIP no HE2:sc= 0.285 F(o=-5.1,f=-4.3) USER MOD Set 3.6: A 45 CYS SG : rot -156:sc= -1.35 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 164:sc= -0.0157 (180deg=-0.207) USER MOD Single : A 31 MET CE :methyl 159:sc= 0 (180deg=-0.0891) USER MOD Single : A 43 THR OG1 : rot 170:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -159:sc= -0.0309 (180deg=-0.286) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 217 N VAL A 17 2.874 11.582 6.771 1.00 0.00 N ATOM 218 CA VAL A 17 4.063 10.740 6.707 1.00 0.00 C ATOM 219 C VAL A 17 4.403 10.166 8.078 1.00 0.00 C ATOM 220 O VAL A 17 4.932 10.865 8.942 1.00 0.00 O ATOM 221 CB VAL A 17 5.278 11.523 6.175 1.00 0.00 C ATOM 222 CG1 VAL A 17 5.077 11.891 4.713 1.00 0.00 C ATOM 223 CG2 VAL A 17 5.520 12.766 7.018 1.00 0.00 C ATOM 0 HA VAL A 17 3.837 9.925 6.020 1.00 0.00 H new ATOM 0 HB VAL A 17 6.160 10.886 6.246 1.00 0.00 H new ATOM 0 HG11 VAL A 17 5.945 12.444 4.354 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.956 10.983 4.123 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.186 12.511 4.613 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.382 13.308 6.629 1.00 0.00 H new ATOM 0 HG22 VAL A 17 4.640 13.408 6.980 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.711 12.474 8.051 1.00 0.00 H new ATOM 233 N ASP A 18 4.097 8.887 8.270 1.00 0.00 N ATOM 234 CA ASP A 18 4.371 8.217 9.536 1.00 0.00 C ATOM 235 C ASP A 18 5.001 6.848 9.300 1.00 0.00 C ATOM 236 O ASP A 18 4.300 5.861 9.075 1.00 0.00 O ATOM 237 CB ASP A 18 3.084 8.068 10.348 1.00 0.00 C ATOM 238 CG ASP A 18 1.984 7.377 9.567 1.00 0.00 C ATOM 239 OD1 ASP A 18 1.919 6.130 9.609 1.00 0.00 O ATOM 240 OD2 ASP A 18 1.187 8.083 8.915 1.00 0.00 O ATOM 0 H ASP A 18 3.659 8.294 7.565 1.00 0.00 H new ATOM 0 HA ASP A 18 5.076 8.829 10.098 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.293 7.500 11.255 1.00 0.00 H new ATOM 0 HB3 ASP A 18 2.739 9.053 10.661 1.00 0.00 H new ATOM 245 N CYS A 19 6.328 6.795 9.352 1.00 0.00 N ATOM 246 CA CYS A 19 7.053 5.548 9.143 1.00 0.00 C ATOM 247 C CYS A 19 7.640 5.034 10.454 1.00 0.00 C ATOM 248 O CYS A 19 7.693 5.756 11.450 1.00 0.00 O ATOM 249 CB CYS A 19 8.168 5.748 8.115 1.00 0.00 C ATOM 250 SG CYS A 19 8.742 4.208 7.330 1.00 0.00 S ATOM 0 H CYS A 19 6.923 7.602 9.537 1.00 0.00 H new ATOM 0 HA CYS A 19 6.349 4.806 8.765 1.00 0.00 H new ATOM 0 HB2 CYS A 19 7.815 6.428 7.340 1.00 0.00 H new ATOM 0 HB3 CYS A 19 9.014 6.232 8.603 1.00 0.00 H new ATOM 0 HG CYS A 19 10.004 4.033 7.590 1.00 0.00 H new ATOM 255 N LYS A 20 8.082 3.780 10.447 1.00 0.00 N ATOM 256 CA LYS A 20 8.667 3.168 11.633 1.00 0.00 C ATOM 257 C LYS A 20 10.052 3.742 11.915 1.00 0.00 C ATOM 258 O LYS A 20 10.477 3.829 13.068 1.00 0.00 O ATOM 259 CB LYS A 20 8.759 1.651 11.457 1.00 0.00 C ATOM 260 CG LYS A 20 9.749 1.221 10.388 1.00 0.00 C ATOM 261 CD LYS A 20 11.139 1.013 10.965 1.00 0.00 C ATOM 262 CE LYS A 20 12.098 0.460 9.923 1.00 0.00 C ATOM 263 NZ LYS A 20 13.459 0.236 10.485 1.00 0.00 N ATOM 0 H LYS A 20 8.046 3.168 9.632 1.00 0.00 H new ATOM 0 HA LYS A 20 8.021 3.391 12.482 1.00 0.00 H new ATOM 0 HB2 LYS A 20 9.045 1.200 12.407 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.772 1.263 11.204 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.405 0.297 9.923 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.789 1.977 9.603 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.521 1.960 11.346 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.084 0.327 11.811 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.707 -0.480 9.532 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.161 1.153 9.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.083 -0.141 9.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.843 1.137 10.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.403 -0.444 11.270 1.00 0.00 H new ATOM 277 N CYS A 21 10.752 4.135 10.856 1.00 0.00 N ATOM 278 CA CYS A 21 12.088 4.702 10.988 1.00 0.00 C ATOM 279 C CYS A 21 12.090 5.865 11.976 1.00 0.00 C ATOM 280 O CYS A 21 12.973 5.971 12.825 1.00 0.00 O ATOM 281 CB CYS A 21 12.602 5.174 9.626 1.00 0.00 C ATOM 282 SG CYS A 21 12.596 3.883 8.341 1.00 0.00 S ATOM 0 H CYS A 21 10.415 4.071 9.895 1.00 0.00 H new ATOM 0 HA CYS A 21 12.750 3.924 11.368 1.00 0.00 H new ATOM 0 HB2 CYS A 21 11.990 6.010 9.289 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.618 5.550 9.744 1.00 0.00 H new ATOM 0 HG CYS A 21 13.045 4.378 7.226 1.00 0.00 H new ATOM 287 N GLY A 22 11.092 6.737 11.857 1.00 0.00 N ATOM 288 CA GLY A 22 10.997 7.880 12.745 1.00 0.00 C ATOM 289 C GLY A 22 11.055 9.199 12.000 1.00 0.00 C ATOM 290 O GLY A 22 11.615 10.178 12.496 1.00 0.00 O ATOM 0 H GLY A 22 10.349 6.671 11.162 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.064 7.824 13.306 1.00 0.00 H new ATOM 0 HA3 GLY A 22 11.809 7.840 13.471 1.00 0.00 H new ATOM 294 N THR A 23 10.477 9.227 10.803 1.00 0.00 N ATOM 295 CA THR A 23 10.467 10.435 9.987 1.00 0.00 C ATOM 296 C THR A 23 9.263 11.310 10.314 1.00 0.00 C ATOM 297 O THR A 23 8.117 10.907 10.114 1.00 0.00 O ATOM 298 CB THR A 23 10.450 10.097 8.484 1.00 0.00 C ATOM 299 OG1 THR A 23 11.634 9.374 8.130 1.00 0.00 O ATOM 300 CG2 THR A 23 10.352 11.362 7.646 1.00 0.00 C ATOM 0 H THR A 23 10.010 8.427 10.377 1.00 0.00 H new ATOM 0 HA THR A 23 11.382 10.981 10.219 1.00 0.00 H new ATOM 0 HB THR A 23 9.575 9.479 8.284 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.457 8.824 7.339 1.00 0.00 H new ATOM 0 HG21 THR A 23 10.342 11.098 6.589 1.00 0.00 H new ATOM 0 HG22 THR A 23 9.434 11.894 7.896 1.00 0.00 H new ATOM 0 HG23 THR A 23 11.210 12.002 7.852 1.00 0.00 H new ATOM 308 N LYS A 24 9.529 12.511 10.816 1.00 0.00 N ATOM 309 CA LYS A 24 8.467 13.446 11.169 1.00 0.00 C ATOM 310 C LYS A 24 7.891 14.110 9.923 1.00 0.00 C ATOM 311 O LYS A 24 6.676 14.248 9.787 1.00 0.00 O ATOM 312 CB LYS A 24 8.997 14.512 12.130 1.00 0.00 C ATOM 313 CG LYS A 24 10.170 15.303 11.575 1.00 0.00 C ATOM 314 CD LYS A 24 10.838 16.140 12.652 1.00 0.00 C ATOM 315 CE LYS A 24 11.713 15.288 13.558 1.00 0.00 C ATOM 316 NZ LYS A 24 12.932 14.801 12.854 1.00 0.00 N ATOM 0 H LYS A 24 10.472 12.860 10.988 1.00 0.00 H new ATOM 0 HA LYS A 24 7.672 12.886 11.661 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.189 15.201 12.376 1.00 0.00 H new ATOM 0 HB3 LYS A 24 9.301 14.032 13.060 1.00 0.00 H new ATOM 0 HG2 LYS A 24 10.899 14.618 11.141 1.00 0.00 H new ATOM 0 HG3 LYS A 24 9.824 15.952 10.771 1.00 0.00 H new ATOM 0 HD2 LYS A 24 11.443 16.918 12.186 1.00 0.00 H new ATOM 0 HD3 LYS A 24 10.076 16.643 13.248 1.00 0.00 H new ATOM 0 HE2 LYS A 24 12.006 15.870 14.432 1.00 0.00 H new ATOM 0 HE3 LYS A 24 11.138 14.436 13.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 13.625 14.463 13.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 12.676 14.021 12.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.348 15.578 12.302 1.00 0.00 H new ATOM 330 N ASP A 25 8.771 14.519 9.015 1.00 0.00 N ATOM 331 CA ASP A 25 8.350 15.167 7.778 1.00 0.00 C ATOM 332 C ASP A 25 9.246 14.753 6.616 1.00 0.00 C ATOM 333 O ASP A 25 10.290 14.131 6.814 1.00 0.00 O ATOM 334 CB ASP A 25 8.373 16.687 7.941 1.00 0.00 C ATOM 335 CG ASP A 25 7.770 17.406 6.750 1.00 0.00 C ATOM 336 OD1 ASP A 25 6.530 17.377 6.604 1.00 0.00 O ATOM 337 OD2 ASP A 25 8.539 17.998 5.963 1.00 0.00 O ATOM 0 H ASP A 25 9.781 14.413 9.113 1.00 0.00 H new ATOM 0 HA ASP A 25 7.331 14.849 7.558 1.00 0.00 H new ATOM 0 HB2 ASP A 25 7.825 16.961 8.843 1.00 0.00 H new ATOM 0 HB3 ASP A 25 9.402 17.019 8.080 1.00 0.00 H new ATOM 342 N ASP A 26 8.832 15.102 5.403 1.00 0.00 N ATOM 343 CA ASP A 26 9.597 14.768 4.207 1.00 0.00 C ATOM 344 C ASP A 26 11.016 15.321 4.298 1.00 0.00 C ATOM 345 O ASP A 26 11.220 16.536 4.307 1.00 0.00 O ATOM 346 CB ASP A 26 8.901 15.316 2.960 1.00 0.00 C ATOM 347 CG ASP A 26 7.529 14.707 2.748 1.00 0.00 C ATOM 348 OD1 ASP A 26 6.898 14.306 3.748 1.00 0.00 O ATOM 349 OD2 ASP A 26 7.087 14.631 1.583 1.00 0.00 O ATOM 0 H ASP A 26 7.970 15.617 5.222 1.00 0.00 H new ATOM 0 HA ASP A 26 9.654 13.682 4.133 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.805 16.398 3.047 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.521 15.120 2.085 1.00 0.00 H new ATOM 354 N ASP A 27 11.992 14.423 4.365 1.00 0.00 N ATOM 355 CA ASP A 27 13.392 14.821 4.455 1.00 0.00 C ATOM 356 C ASP A 27 14.019 14.922 3.068 1.00 0.00 C ATOM 357 O ASP A 27 14.731 15.878 2.765 1.00 0.00 O ATOM 358 CB ASP A 27 14.175 13.824 5.311 1.00 0.00 C ATOM 359 CG ASP A 27 15.527 14.362 5.737 1.00 0.00 C ATOM 360 OD1 ASP A 27 16.356 14.652 4.849 1.00 0.00 O ATOM 361 OD2 ASP A 27 15.755 14.492 6.957 1.00 0.00 O ATOM 0 H ASP A 27 11.840 13.414 4.359 1.00 0.00 H new ATOM 0 HA ASP A 27 13.435 15.803 4.926 1.00 0.00 H new ATOM 0 HB2 ASP A 27 13.591 13.574 6.197 1.00 0.00 H new ATOM 0 HB3 ASP A 27 14.315 12.900 4.750 1.00 0.00 H new ATOM 366 N GLY A 28 13.749 13.926 2.228 1.00 0.00 N ATOM 367 CA GLY A 28 14.295 13.921 0.884 1.00 0.00 C ATOM 368 C GLY A 28 14.353 12.529 0.287 1.00 0.00 C ATOM 369 O GLY A 28 15.320 12.177 -0.388 1.00 0.00 O ATOM 0 H GLY A 28 13.162 13.123 2.455 1.00 0.00 H new ATOM 0 HA2 GLY A 28 13.687 14.562 0.246 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.298 14.348 0.901 1.00 0.00 H new ATOM 373 N GLU A 29 13.317 11.735 0.538 1.00 0.00 N ATOM 374 CA GLU A 29 13.257 10.373 0.023 1.00 0.00 C ATOM 375 C GLU A 29 11.906 10.098 -0.633 1.00 0.00 C ATOM 376 O GLU A 29 10.904 10.733 -0.303 1.00 0.00 O ATOM 377 CB GLU A 29 13.504 9.366 1.148 1.00 0.00 C ATOM 378 CG GLU A 29 14.938 9.355 1.651 1.00 0.00 C ATOM 379 CD GLU A 29 15.250 8.136 2.498 1.00 0.00 C ATOM 380 OE1 GLU A 29 14.445 7.816 3.397 1.00 0.00 O ATOM 381 OE2 GLU A 29 16.299 7.502 2.260 1.00 0.00 O ATOM 0 H GLU A 29 12.508 12.012 1.095 1.00 0.00 H new ATOM 0 HA GLU A 29 14.037 10.263 -0.730 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.838 9.593 1.980 1.00 0.00 H new ATOM 0 HB3 GLU A 29 13.244 8.368 0.795 1.00 0.00 H new ATOM 0 HG2 GLU A 29 15.618 9.385 0.800 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.121 10.256 2.237 1.00 0.00 H new ATOM 388 N ARG A 30 11.888 9.148 -1.562 1.00 0.00 N ATOM 389 CA ARG A 30 10.662 8.791 -2.265 1.00 0.00 C ATOM 390 C ARG A 30 9.699 8.054 -1.339 1.00 0.00 C ATOM 391 O ARG A 30 10.112 7.217 -0.537 1.00 0.00 O ATOM 392 CB ARG A 30 10.982 7.920 -3.482 1.00 0.00 C ATOM 393 CG ARG A 30 9.813 7.759 -4.440 1.00 0.00 C ATOM 394 CD ARG A 30 10.059 6.636 -5.435 1.00 0.00 C ATOM 395 NE ARG A 30 10.983 7.035 -6.494 1.00 0.00 N ATOM 396 CZ ARG A 30 11.150 6.351 -7.620 1.00 0.00 C ATOM 397 NH1 ARG A 30 10.459 5.239 -7.833 1.00 0.00 N ATOM 398 NH2 ARG A 30 12.009 6.778 -8.536 1.00 0.00 N ATOM 0 H ARG A 30 12.708 8.612 -1.845 1.00 0.00 H new ATOM 0 HA ARG A 30 10.184 9.712 -2.600 1.00 0.00 H new ATOM 0 HB2 ARG A 30 11.824 8.357 -4.019 1.00 0.00 H new ATOM 0 HB3 ARG A 30 11.299 6.935 -3.140 1.00 0.00 H new ATOM 0 HG2 ARG A 30 8.904 7.553 -3.875 1.00 0.00 H new ATOM 0 HG3 ARG A 30 9.650 8.693 -4.977 1.00 0.00 H new ATOM 0 HD2 ARG A 30 10.461 5.769 -4.911 1.00 0.00 H new ATOM 0 HD3 ARG A 30 9.111 6.330 -5.877 1.00 0.00 H new ATOM 0 HE ARG A 30 11.530 7.886 -6.361 1.00 0.00 H new ATOM 0 HH11 ARG A 30 9.797 4.907 -7.131 1.00 0.00 H new ATOM 0 HH12 ARG A 30 10.589 4.716 -8.699 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.542 7.633 -8.376 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.136 6.252 -9.400 1.00 0.00 H new ATOM 412 N MET A 31 8.414 8.373 -1.455 1.00 0.00 N ATOM 413 CA MET A 31 7.393 7.742 -0.628 1.00 0.00 C ATOM 414 C MET A 31 6.083 7.597 -1.397 1.00 0.00 C ATOM 415 O MET A 31 5.866 8.271 -2.405 1.00 0.00 O ATOM 416 CB MET A 31 7.162 8.556 0.647 1.00 0.00 C ATOM 417 CG MET A 31 8.436 8.839 1.426 1.00 0.00 C ATOM 418 SD MET A 31 8.111 9.506 3.070 1.00 0.00 S ATOM 419 CE MET A 31 8.787 11.156 2.905 1.00 0.00 C ATOM 0 H MET A 31 8.056 9.065 -2.114 1.00 0.00 H new ATOM 0 HA MET A 31 7.746 6.747 -0.356 1.00 0.00 H new ATOM 0 HB2 MET A 31 6.689 9.502 0.384 1.00 0.00 H new ATOM 0 HB3 MET A 31 6.464 8.019 1.290 1.00 0.00 H new ATOM 0 HG2 MET A 31 9.012 7.919 1.519 1.00 0.00 H new ATOM 0 HG3 MET A 31 9.050 9.545 0.867 1.00 0.00 H new ATOM 0 HE1 MET A 31 8.351 11.805 3.664 1.00 0.00 H new ATOM 0 HE2 MET A 31 9.869 11.121 3.035 1.00 0.00 H new ATOM 0 HE3 MET A 31 8.553 11.548 1.915 1.00 0.00 H new ATOM 429 N LEU A 32 5.214 6.715 -0.916 1.00 0.00 N ATOM 430 CA LEU A 32 3.926 6.481 -1.559 1.00 0.00 C ATOM 431 C LEU A 32 2.807 6.408 -0.525 1.00 0.00 C ATOM 432 O LEU A 32 2.949 5.763 0.513 1.00 0.00 O ATOM 433 CB LEU A 32 3.968 5.188 -2.375 1.00 0.00 C ATOM 434 CG LEU A 32 3.839 3.888 -1.580 1.00 0.00 C ATOM 435 CD1 LEU A 32 3.399 2.749 -2.486 1.00 0.00 C ATOM 436 CD2 LEU A 32 5.155 3.550 -0.895 1.00 0.00 C ATOM 0 H LEU A 32 5.378 6.150 -0.083 1.00 0.00 H new ATOM 0 HA LEU A 32 3.724 7.318 -2.227 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.166 5.221 -3.112 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.907 5.161 -2.927 1.00 0.00 H new ATOM 0 HG LEU A 32 3.078 4.028 -0.812 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.313 1.832 -1.902 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.433 2.989 -2.929 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.136 2.608 -3.277 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.045 2.622 -0.334 1.00 0.00 H new ATOM 0 HD22 LEU A 32 5.936 3.430 -1.646 1.00 0.00 H new ATOM 0 HD23 LEU A 32 5.428 4.356 -0.214 1.00 0.00 H new ATOM 448 N ALA A 33 1.693 7.072 -0.818 1.00 0.00 N ATOM 449 CA ALA A 33 0.548 7.078 0.084 1.00 0.00 C ATOM 450 C ALA A 33 -0.294 5.819 -0.089 1.00 0.00 C ATOM 451 O ALA A 33 -0.776 5.528 -1.185 1.00 0.00 O ATOM 452 CB ALA A 33 -0.300 8.319 -0.149 1.00 0.00 C ATOM 0 H ALA A 33 1.560 7.612 -1.673 1.00 0.00 H new ATOM 0 HA ALA A 33 0.923 7.094 1.107 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.152 8.311 0.531 1.00 0.00 H new ATOM 0 HB2 ALA A 33 0.301 9.210 0.033 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -0.658 8.327 -1.179 1.00 0.00 H new ATOM 458 N CYS A 34 -0.468 5.075 0.998 1.00 0.00 N ATOM 459 CA CYS A 34 -1.251 3.845 0.966 1.00 0.00 C ATOM 460 C CYS A 34 -2.540 4.042 0.172 1.00 0.00 C ATOM 461 O CYS A 34 -3.404 4.830 0.557 1.00 0.00 O ATOM 462 CB CYS A 34 -1.580 3.389 2.389 1.00 0.00 C ATOM 463 SG CYS A 34 -2.982 2.231 2.493 1.00 0.00 S ATOM 0 H CYS A 34 -0.077 5.302 1.912 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.655 3.076 0.474 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.698 2.915 2.820 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.801 4.266 2.998 1.00 0.00 H new ATOM 0 HG CYS A 34 -3.088 1.786 3.710 1.00 0.00 H new ATOM 468 N ASP A 35 -2.661 3.319 -0.936 1.00 0.00 N ATOM 469 CA ASP A 35 -3.844 3.412 -1.784 1.00 0.00 C ATOM 470 C ASP A 35 -5.112 3.485 -0.940 1.00 0.00 C ATOM 471 O ASP A 35 -6.062 4.186 -1.288 1.00 0.00 O ATOM 472 CB ASP A 35 -3.914 2.213 -2.730 1.00 0.00 C ATOM 473 CG ASP A 35 -4.693 2.519 -3.995 1.00 0.00 C ATOM 474 OD1 ASP A 35 -4.096 3.078 -4.939 1.00 0.00 O ATOM 475 OD2 ASP A 35 -5.899 2.198 -4.041 1.00 0.00 O ATOM 0 H ASP A 35 -1.955 2.662 -1.268 1.00 0.00 H new ATOM 0 HA ASP A 35 -3.768 4.326 -2.373 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -2.903 1.903 -2.995 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.380 1.373 -2.214 1.00 0.00 H new ATOM 480 N GLY A 36 -5.121 2.755 0.171 1.00 0.00 N ATOM 481 CA GLY A 36 -6.279 2.750 1.047 1.00 0.00 C ATOM 482 C GLY A 36 -6.336 3.975 1.939 1.00 0.00 C ATOM 483 O GLY A 36 -6.965 4.975 1.593 1.00 0.00 O ATOM 0 H GLY A 36 -4.347 2.167 0.480 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -7.186 2.700 0.445 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -6.258 1.854 1.667 1.00 0.00 H new ATOM 487 N CYS A 37 -5.679 3.896 3.091 1.00 0.00 N ATOM 488 CA CYS A 37 -5.659 5.005 4.037 1.00 0.00 C ATOM 489 C CYS A 37 -5.105 6.268 3.384 1.00 0.00 C ATOM 490 O CYS A 37 -5.825 7.247 3.191 1.00 0.00 O ATOM 491 CB CYS A 37 -4.818 4.642 5.263 1.00 0.00 C ATOM 492 SG CYS A 37 -4.991 2.908 5.796 1.00 0.00 S ATOM 0 H CYS A 37 -5.153 3.075 3.392 1.00 0.00 H new ATOM 0 HA CYS A 37 -6.684 5.199 4.352 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.769 4.840 5.043 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -5.099 5.295 6.089 1.00 0.00 H new ATOM 0 HG CYS A 37 -4.715 2.118 4.801 1.00 0.00 H new ATOM 497 N GLY A 38 -3.820 6.238 3.044 1.00 0.00 N ATOM 498 CA GLY A 38 -3.192 7.385 2.415 1.00 0.00 C ATOM 499 C GLY A 38 -2.003 7.898 3.203 1.00 0.00 C ATOM 500 O GLY A 38 -1.886 9.098 3.454 1.00 0.00 O ATOM 0 H GLY A 38 -3.203 5.440 3.193 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -2.868 7.113 1.410 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -3.926 8.184 2.308 1.00 0.00 H new ATOM 504 N VAL A 39 -1.117 6.988 3.596 1.00 0.00 N ATOM 505 CA VAL A 39 0.069 7.355 4.360 1.00 0.00 C ATOM 506 C VAL A 39 1.335 7.178 3.530 1.00 0.00 C ATOM 507 O VAL A 39 1.565 6.117 2.950 1.00 0.00 O ATOM 508 CB VAL A 39 0.190 6.515 5.646 1.00 0.00 C ATOM 509 CG1 VAL A 39 1.454 6.884 6.408 1.00 0.00 C ATOM 510 CG2 VAL A 39 -1.042 6.699 6.520 1.00 0.00 C ATOM 0 H VAL A 39 -1.199 5.991 3.398 1.00 0.00 H new ATOM 0 HA VAL A 39 -0.041 8.405 4.629 1.00 0.00 H new ATOM 0 HB VAL A 39 0.256 5.463 5.368 1.00 0.00 H new ATOM 0 HG11 VAL A 39 1.522 6.281 7.313 1.00 0.00 H new ATOM 0 HG12 VAL A 39 2.325 6.697 5.780 1.00 0.00 H new ATOM 0 HG13 VAL A 39 1.421 7.940 6.677 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -0.940 6.099 7.424 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -1.142 7.750 6.792 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -1.928 6.380 5.971 1.00 0.00 H new ATOM 520 N TRP A 40 2.152 8.223 3.477 1.00 0.00 N ATOM 521 CA TRP A 40 3.396 8.183 2.717 1.00 0.00 C ATOM 522 C TRP A 40 4.457 7.372 3.452 1.00 0.00 C ATOM 523 O TRP A 40 4.951 7.784 4.502 1.00 0.00 O ATOM 524 CB TRP A 40 3.908 9.602 2.461 1.00 0.00 C ATOM 525 CG TRP A 40 2.963 10.437 1.652 1.00 0.00 C ATOM 526 CD1 TRP A 40 1.939 11.208 2.124 1.00 0.00 C ATOM 527 CD2 TRP A 40 2.953 10.584 0.228 1.00 0.00 C ATOM 528 NE1 TRP A 40 1.294 11.825 1.080 1.00 0.00 N ATOM 529 CE2 TRP A 40 1.898 11.459 -0.094 1.00 0.00 C ATOM 530 CE3 TRP A 40 3.735 10.063 -0.807 1.00 0.00 C ATOM 531 CZ2 TRP A 40 1.605 11.821 -1.406 1.00 0.00 C ATOM 532 CZ3 TRP A 40 3.444 10.424 -2.109 1.00 0.00 C ATOM 533 CH2 TRP A 40 2.387 11.296 -2.399 1.00 0.00 C ATOM 0 H TRP A 40 1.976 9.109 3.951 1.00 0.00 H new ATOM 0 HA TRP A 40 3.193 7.700 1.761 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.089 10.093 3.417 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.866 9.547 1.945 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.675 11.317 3.166 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.495 12.454 1.165 1.00 0.00 H new ATOM 0 HE3 TRP A 40 4.552 9.390 -0.593 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 0.790 12.492 -1.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 4.042 10.027 -2.916 1.00 0.00 H new ATOM 0 HH2 TRP A 40 2.185 11.559 -3.427 1.00 0.00 H new ATOM 544 N HIS A 41 4.804 6.216 2.895 1.00 0.00 N ATOM 545 CA HIS A 41 5.808 5.347 3.498 1.00 0.00 C ATOM 546 C HIS A 41 6.998 5.160 2.562 1.00 0.00 C ATOM 547 O HIS A 41 6.833 5.032 1.349 1.00 0.00 O ATOM 548 CB HIS A 41 5.197 3.988 3.842 1.00 0.00 C ATOM 549 CG HIS A 41 4.390 3.996 5.104 1.00 0.00 C ATOM 550 ND1 HIS A 41 3.099 4.333 5.328 1.00 0.00 N flip ATOM 551 CD2 HIS A 41 4.906 3.627 6.329 1.00 0.00 C flip ATOM 552 CE1 HIS A 41 2.859 4.162 6.669 1.00 0.00 C flip ATOM 553 NE2 HIS A 41 3.966 3.735 7.250 1.00 0.00 N flip ATOM 0 H HIS A 41 4.405 5.859 2.027 1.00 0.00 H new ATOM 0 HA HIS A 41 6.160 5.821 4.414 1.00 0.00 H new ATOM 0 HB2 HIS A 41 4.562 3.665 3.017 1.00 0.00 H new ATOM 0 HB3 HIS A 41 5.996 3.253 3.936 1.00 0.00 H new ATOM 0 HD1 HIS A 41 2.428 4.655 4.630 1.00 0.00 H new ATOM 0 HD2 HIS A 41 5.920 3.301 6.507 1.00 0.00 H new ATOM 0 HE1 HIS A 41 1.919 4.346 7.167 1.00 0.00 H new ATOM 562 N HIS A 42 8.198 5.146 3.134 1.00 0.00 N ATOM 563 CA HIS A 42 9.416 4.976 2.351 1.00 0.00 C ATOM 564 C HIS A 42 9.312 3.754 1.443 1.00 0.00 C ATOM 565 O HIS A 42 9.297 2.616 1.914 1.00 0.00 O ATOM 566 CB HIS A 42 10.627 4.837 3.275 1.00 0.00 C ATOM 567 CG HIS A 42 11.000 6.111 3.968 1.00 0.00 C ATOM 568 ND1 HIS A 42 11.041 7.386 3.515 1.00 0.00 N flip ATOM 569 CD2 HIS A 42 11.394 6.162 5.288 1.00 0.00 C flip ATOM 570 CE1 HIS A 42 11.453 8.176 4.560 1.00 0.00 C flip ATOM 571 NE2 HIS A 42 11.658 7.414 5.618 1.00 0.00 N flip ATOM 0 H HIS A 42 8.352 5.250 4.137 1.00 0.00 H new ATOM 0 HA HIS A 42 9.544 5.861 1.728 1.00 0.00 H new ATOM 0 HB2 HIS A 42 10.417 4.074 4.024 1.00 0.00 H new ATOM 0 HB3 HIS A 42 11.479 4.486 2.693 1.00 0.00 H new ATOM 0 HD1 HIS A 42 10.809 7.701 2.573 1.00 0.00 H new ATOM 0 HD2 HIS A 42 11.474 5.312 5.949 1.00 0.00 H new ATOM 0 HE1 HIS A 42 11.587 9.247 4.522 1.00 0.00 H new ATOM 579 N THR A 43 9.238 3.997 0.138 1.00 0.00 N ATOM 580 CA THR A 43 9.133 2.917 -0.836 1.00 0.00 C ATOM 581 C THR A 43 10.170 1.832 -0.568 1.00 0.00 C ATOM 582 O THR A 43 9.921 0.650 -0.805 1.00 0.00 O ATOM 583 CB THR A 43 9.312 3.438 -2.274 1.00 0.00 C ATOM 584 OG1 THR A 43 10.607 4.030 -2.424 1.00 0.00 O ATOM 585 CG2 THR A 43 8.239 4.462 -2.615 1.00 0.00 C ATOM 0 H THR A 43 9.249 4.932 -0.269 1.00 0.00 H new ATOM 0 HA THR A 43 8.134 2.494 -0.732 1.00 0.00 H new ATOM 0 HB THR A 43 9.218 2.594 -2.957 1.00 0.00 H new ATOM 0 HG1 THR A 43 10.776 4.212 -3.372 1.00 0.00 H new ATOM 0 HG21 THR A 43 8.385 4.816 -3.635 1.00 0.00 H new ATOM 0 HG22 THR A 43 7.255 4.001 -2.529 1.00 0.00 H new ATOM 0 HG23 THR A 43 8.307 5.304 -1.926 1.00 0.00 H new ATOM 593 N ARG A 44 11.334 2.242 -0.073 1.00 0.00 N ATOM 594 CA ARG A 44 12.409 1.304 0.226 1.00 0.00 C ATOM 595 C ARG A 44 12.069 0.460 1.452 1.00 0.00 C ATOM 596 O ARG A 44 12.320 -0.745 1.478 1.00 0.00 O ATOM 597 CB ARG A 44 13.720 2.056 0.460 1.00 0.00 C ATOM 598 CG ARG A 44 13.657 3.049 1.609 1.00 0.00 C ATOM 599 CD ARG A 44 15.013 3.686 1.870 1.00 0.00 C ATOM 600 NE ARG A 44 15.292 4.778 0.941 1.00 0.00 N ATOM 601 CZ ARG A 44 16.485 5.347 0.813 1.00 0.00 C ATOM 602 NH1 ARG A 44 17.505 4.929 1.549 1.00 0.00 N ATOM 603 NH2 ARG A 44 16.660 6.336 -0.054 1.00 0.00 N ATOM 0 H ARG A 44 11.556 3.217 0.129 1.00 0.00 H new ATOM 0 HA ARG A 44 12.526 0.640 -0.630 1.00 0.00 H new ATOM 0 HB2 ARG A 44 14.512 1.334 0.658 1.00 0.00 H new ATOM 0 HB3 ARG A 44 13.993 2.586 -0.453 1.00 0.00 H new ATOM 0 HG2 ARG A 44 12.927 3.826 1.381 1.00 0.00 H new ATOM 0 HG3 ARG A 44 13.312 2.543 2.510 1.00 0.00 H new ATOM 0 HD2 ARG A 44 15.046 4.062 2.892 1.00 0.00 H new ATOM 0 HD3 ARG A 44 15.792 2.929 1.784 1.00 0.00 H new ATOM 0 HE ARG A 44 14.529 5.122 0.359 1.00 0.00 H new ATOM 0 HH11 ARG A 44 17.375 4.168 2.216 1.00 0.00 H new ATOM 0 HH12 ARG A 44 18.420 5.368 1.448 1.00 0.00 H new ATOM 0 HH21 ARG A 44 15.878 6.660 -0.623 1.00 0.00 H new ATOM 0 HH22 ARG A 44 17.577 6.772 -0.152 1.00 0.00 H new ATOM 617 N CYS A 45 11.498 1.102 2.465 1.00 0.00 N ATOM 618 CA CYS A 45 11.124 0.412 3.694 1.00 0.00 C ATOM 619 C CYS A 45 10.117 -0.698 3.410 1.00 0.00 C ATOM 620 O CYS A 45 10.255 -1.817 3.906 1.00 0.00 O ATOM 621 CB CYS A 45 10.537 1.403 4.701 1.00 0.00 C ATOM 622 SG CYS A 45 11.787 2.300 5.676 1.00 0.00 S ATOM 0 H CYS A 45 11.284 2.099 2.459 1.00 0.00 H new ATOM 0 HA CYS A 45 12.023 -0.037 4.117 1.00 0.00 H new ATOM 0 HB2 CYS A 45 9.921 2.126 4.166 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.878 0.865 5.382 1.00 0.00 H new ATOM 0 HG CYS A 45 11.259 2.702 6.794 1.00 0.00 H new ATOM 627 N ILE A 46 9.105 -0.381 2.609 1.00 0.00 N ATOM 628 CA ILE A 46 8.076 -1.351 2.258 1.00 0.00 C ATOM 629 C ILE A 46 8.661 -2.505 1.451 1.00 0.00 C ATOM 630 O ILE A 46 8.250 -3.655 1.605 1.00 0.00 O ATOM 631 CB ILE A 46 6.939 -0.699 1.450 1.00 0.00 C ATOM 632 CG1 ILE A 46 7.501 0.000 0.210 1.00 0.00 C ATOM 633 CG2 ILE A 46 6.170 0.287 2.317 1.00 0.00 C ATOM 634 CD1 ILE A 46 6.449 0.343 -0.820 1.00 0.00 C ATOM 0 H ILE A 46 8.976 0.540 2.191 1.00 0.00 H new ATOM 0 HA ILE A 46 7.671 -1.734 3.195 1.00 0.00 H new ATOM 0 HB ILE A 46 6.251 -1.479 1.124 1.00 0.00 H new ATOM 0 HG12 ILE A 46 8.008 0.914 0.517 1.00 0.00 H new ATOM 0 HG13 ILE A 46 8.252 -0.642 -0.250 1.00 0.00 H new ATOM 0 HG21 ILE A 46 5.370 0.739 1.731 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.742 -0.237 3.172 1.00 0.00 H new ATOM 0 HG23 ILE A 46 6.846 1.066 2.670 1.00 0.00 H new ATOM 0 HD11 ILE A 46 6.920 0.836 -1.671 1.00 0.00 H new ATOM 0 HD12 ILE A 46 5.957 -0.570 -1.156 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.710 1.011 -0.377 1.00 0.00 H new ATOM 646 N GLY A 47 9.625 -2.191 0.591 1.00 0.00 N ATOM 647 CA GLY A 47 10.252 -3.212 -0.226 1.00 0.00 C ATOM 648 C GLY A 47 10.379 -2.796 -1.678 1.00 0.00 C ATOM 649 O GLY A 47 9.947 -3.518 -2.577 1.00 0.00 O ATOM 0 H GLY A 47 9.983 -1.247 0.446 1.00 0.00 H new ATOM 0 HA2 GLY A 47 11.242 -3.435 0.173 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.669 -4.131 -0.164 1.00 0.00 H new ATOM 653 N ILE A 48 10.971 -1.629 -1.908 1.00 0.00 N ATOM 654 CA ILE A 48 11.152 -1.119 -3.261 1.00 0.00 C ATOM 655 C ILE A 48 12.611 -0.762 -3.523 1.00 0.00 C ATOM 656 O ILE A 48 13.059 0.338 -3.204 1.00 0.00 O ATOM 657 CB ILE A 48 10.278 0.124 -3.516 1.00 0.00 C ATOM 658 CG1 ILE A 48 8.814 -0.180 -3.189 1.00 0.00 C ATOM 659 CG2 ILE A 48 10.420 0.584 -4.959 1.00 0.00 C ATOM 660 CD1 ILE A 48 8.175 -1.166 -4.141 1.00 0.00 C ATOM 0 H ILE A 48 11.333 -1.019 -1.175 1.00 0.00 H new ATOM 0 HA ILE A 48 10.847 -1.914 -3.941 1.00 0.00 H new ATOM 0 HB ILE A 48 10.617 0.929 -2.864 1.00 0.00 H new ATOM 0 HG12 ILE A 48 8.751 -0.574 -2.175 1.00 0.00 H new ATOM 0 HG13 ILE A 48 8.246 0.750 -3.206 1.00 0.00 H new ATOM 0 HG21 ILE A 48 9.797 1.463 -5.124 1.00 0.00 H new ATOM 0 HG22 ILE A 48 11.461 0.835 -5.160 1.00 0.00 H new ATOM 0 HG23 ILE A 48 10.104 -0.216 -5.629 1.00 0.00 H new ATOM 0 HD11 ILE A 48 7.138 -1.334 -3.849 1.00 0.00 H new ATOM 0 HD12 ILE A 48 8.206 -0.766 -5.154 1.00 0.00 H new ATOM 0 HD13 ILE A 48 8.719 -2.110 -4.107 1.00 0.00 H new ATOM 672 N ASN A 49 13.348 -1.700 -4.109 1.00 0.00 N ATOM 673 CA ASN A 49 14.757 -1.485 -4.416 1.00 0.00 C ATOM 674 C ASN A 49 14.924 -0.856 -5.796 1.00 0.00 C ATOM 675 O ASN A 49 14.057 -0.991 -6.659 1.00 0.00 O ATOM 676 CB ASN A 49 15.523 -2.808 -4.350 1.00 0.00 C ATOM 677 CG ASN A 49 16.959 -2.669 -4.819 1.00 0.00 C ATOM 678 OD1 ASN A 49 17.311 -3.108 -5.914 1.00 0.00 O ATOM 679 ND2 ASN A 49 17.795 -2.055 -3.990 1.00 0.00 N ATOM 0 H ASN A 49 12.992 -2.617 -4.381 1.00 0.00 H new ATOM 0 HA ASN A 49 15.164 -0.800 -3.673 1.00 0.00 H new ATOM 0 HB2 ASN A 49 15.513 -3.180 -3.325 1.00 0.00 H new ATOM 0 HB3 ASN A 49 15.013 -3.551 -4.964 1.00 0.00 H new ATOM 0 HD21 ASN A 49 18.773 -1.931 -4.251 1.00 0.00 H new ATOM 0 HD22 ASN A 49 17.459 -1.707 -3.092 1.00 0.00 H new ATOM 686 N ASN A 50 16.044 -0.170 -5.997 1.00 0.00 N ATOM 687 CA ASN A 50 16.325 0.479 -7.272 1.00 0.00 C ATOM 688 C ASN A 50 15.910 -0.412 -8.439 1.00 0.00 C ATOM 689 O ASN A 50 15.338 0.060 -9.421 1.00 0.00 O ATOM 690 CB ASN A 50 17.813 0.819 -7.379 1.00 0.00 C ATOM 691 CG ASN A 50 18.653 -0.383 -7.765 1.00 0.00 C ATOM 692 OD1 ASN A 50 18.871 -0.649 -8.947 1.00 0.00 O ATOM 693 ND2 ASN A 50 19.130 -1.116 -6.766 1.00 0.00 N ATOM 0 H ASN A 50 16.772 -0.049 -5.293 1.00 0.00 H new ATOM 0 HA ASN A 50 15.745 1.401 -7.317 1.00 0.00 H new ATOM 0 HB2 ASN A 50 17.951 1.608 -8.118 1.00 0.00 H new ATOM 0 HB3 ASN A 50 18.163 1.212 -6.425 1.00 0.00 H new ATOM 0 HD21 ASN A 50 19.702 -1.937 -6.964 1.00 0.00 H new ATOM 0 HD22 ASN A 50 18.924 -0.858 -5.801 1.00 0.00 H new ATOM 700 N ALA A 51 16.202 -1.703 -8.324 1.00 0.00 N ATOM 701 CA ALA A 51 15.857 -2.661 -9.367 1.00 0.00 C ATOM 702 C ALA A 51 14.346 -2.746 -9.557 1.00 0.00 C ATOM 703 O ALA A 51 13.855 -2.809 -10.684 1.00 0.00 O ATOM 704 CB ALA A 51 16.427 -4.032 -9.035 1.00 0.00 C ATOM 0 H ALA A 51 16.677 -2.110 -7.518 1.00 0.00 H new ATOM 0 HA ALA A 51 16.296 -2.315 -10.303 1.00 0.00 H new ATOM 0 HB1 ALA A 51 16.161 -4.737 -9.823 1.00 0.00 H new ATOM 0 HB2 ALA A 51 17.512 -3.966 -8.958 1.00 0.00 H new ATOM 0 HB3 ALA A 51 16.016 -4.377 -8.086 1.00 0.00 H new ATOM 710 N ASP A 52 13.615 -2.747 -8.448 1.00 0.00 N ATOM 711 CA ASP A 52 12.159 -2.824 -8.493 1.00 0.00 C ATOM 712 C ASP A 52 11.553 -1.465 -8.829 1.00 0.00 C ATOM 713 O ASP A 52 12.242 -0.446 -8.809 1.00 0.00 O ATOM 714 CB ASP A 52 11.612 -3.323 -7.154 1.00 0.00 C ATOM 715 CG ASP A 52 11.564 -4.836 -7.076 1.00 0.00 C ATOM 716 OD1 ASP A 52 11.016 -5.462 -8.008 1.00 0.00 O ATOM 717 OD2 ASP A 52 12.076 -5.395 -6.084 1.00 0.00 O ATOM 0 H ASP A 52 14.006 -2.695 -7.507 1.00 0.00 H new ATOM 0 HA ASP A 52 11.881 -3.529 -9.276 1.00 0.00 H new ATOM 0 HB2 ASP A 52 12.234 -2.940 -6.345 1.00 0.00 H new ATOM 0 HB3 ASP A 52 10.610 -2.922 -7.002 1.00 0.00 H new ATOM 722 N ALA A 53 10.261 -1.460 -9.138 1.00 0.00 N ATOM 723 CA ALA A 53 9.562 -0.226 -9.478 1.00 0.00 C ATOM 724 C ALA A 53 8.423 0.046 -8.501 1.00 0.00 C ATOM 725 O ALA A 53 8.193 -0.725 -7.569 1.00 0.00 O ATOM 726 CB ALA A 53 9.033 -0.295 -10.903 1.00 0.00 C ATOM 0 H ALA A 53 9.677 -2.296 -9.160 1.00 0.00 H new ATOM 0 HA ALA A 53 10.272 0.597 -9.406 1.00 0.00 H new ATOM 0 HB1 ALA A 53 8.513 0.633 -11.144 1.00 0.00 H new ATOM 0 HB2 ALA A 53 9.865 -0.435 -11.594 1.00 0.00 H new ATOM 0 HB3 ALA A 53 8.341 -1.132 -10.994 1.00 0.00 H new ATOM 732 N LEU A 54 7.713 1.147 -8.721 1.00 0.00 N ATOM 733 CA LEU A 54 6.597 1.522 -7.859 1.00 0.00 C ATOM 734 C LEU A 54 5.361 0.686 -8.174 1.00 0.00 C ATOM 735 O LEU A 54 4.892 0.630 -9.311 1.00 0.00 O ATOM 736 CB LEU A 54 6.277 3.009 -8.024 1.00 0.00 C ATOM 737 CG LEU A 54 7.343 3.985 -7.526 1.00 0.00 C ATOM 738 CD1 LEU A 54 7.023 5.401 -7.978 1.00 0.00 C ATOM 739 CD2 LEU A 54 7.458 3.920 -6.010 1.00 0.00 C ATOM 0 H LEU A 54 7.890 1.795 -9.488 1.00 0.00 H new ATOM 0 HA LEU A 54 6.888 1.332 -6.826 1.00 0.00 H new ATOM 0 HB2 LEU A 54 6.098 3.206 -9.081 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.346 3.220 -7.498 1.00 0.00 H new ATOM 0 HG LEU A 54 8.302 3.697 -7.956 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.793 6.082 -7.614 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.992 5.437 -9.067 1.00 0.00 H new ATOM 0 HD13 LEU A 54 6.055 5.701 -7.577 1.00 0.00 H new ATOM 0 HD21 LEU A 54 8.221 4.621 -5.673 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.500 4.183 -5.561 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.735 2.910 -5.709 1.00 0.00 H new ATOM 751 N PRO A 55 4.817 0.022 -7.143 1.00 0.00 N ATOM 752 CA PRO A 55 3.627 -0.822 -7.284 1.00 0.00 C ATOM 753 C PRO A 55 2.366 -0.005 -7.549 1.00 0.00 C ATOM 754 O PRO A 55 2.171 1.060 -6.964 1.00 0.00 O ATOM 755 CB PRO A 55 3.530 -1.529 -5.930 1.00 0.00 C ATOM 756 CG PRO A 55 4.223 -0.618 -4.977 1.00 0.00 C ATOM 757 CD PRO A 55 5.323 0.043 -5.760 1.00 0.00 C ATOM 0 HA PRO A 55 3.709 -1.503 -8.131 1.00 0.00 H new ATOM 0 HB2 PRO A 55 2.491 -1.689 -5.640 1.00 0.00 H new ATOM 0 HB3 PRO A 55 4.007 -2.508 -5.960 1.00 0.00 H new ATOM 0 HG2 PRO A 55 3.533 0.122 -4.573 1.00 0.00 H new ATOM 0 HG3 PRO A 55 4.626 -1.173 -4.130 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.507 1.060 -5.415 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.264 -0.500 -5.668 1.00 0.00 H new ATOM 765 N SER A 56 1.514 -0.512 -8.435 1.00 0.00 N ATOM 766 CA SER A 56 0.274 0.173 -8.780 1.00 0.00 C ATOM 767 C SER A 56 -0.559 0.450 -7.532 1.00 0.00 C ATOM 768 O SER A 56 -1.177 1.508 -7.406 1.00 0.00 O ATOM 769 CB SER A 56 -0.537 -0.665 -9.771 1.00 0.00 C ATOM 770 OG SER A 56 -1.350 0.159 -10.589 1.00 0.00 O ATOM 0 H SER A 56 1.660 -1.394 -8.926 1.00 0.00 H new ATOM 0 HA SER A 56 0.531 1.125 -9.244 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.138 -1.250 -10.396 1.00 0.00 H new ATOM 0 HB3 SER A 56 -1.162 -1.373 -9.227 1.00 0.00 H new ATOM 0 HG SER A 56 -1.857 -0.400 -11.215 1.00 0.00 H new ATOM 776 N LYS A 57 -0.570 -0.507 -6.611 1.00 0.00 N ATOM 777 CA LYS A 57 -1.325 -0.368 -5.371 1.00 0.00 C ATOM 778 C LYS A 57 -0.562 -0.977 -4.199 1.00 0.00 C ATOM 779 O LYS A 57 0.070 -2.025 -4.334 1.00 0.00 O ATOM 780 CB LYS A 57 -2.694 -1.038 -5.505 1.00 0.00 C ATOM 781 CG LYS A 57 -3.684 -0.236 -6.332 1.00 0.00 C ATOM 782 CD LYS A 57 -4.976 -1.005 -6.555 1.00 0.00 C ATOM 783 CE LYS A 57 -4.853 -1.977 -7.718 1.00 0.00 C ATOM 784 NZ LYS A 57 -4.756 -1.270 -9.025 1.00 0.00 N ATOM 0 H LYS A 57 -0.064 -1.388 -6.700 1.00 0.00 H new ATOM 0 HA LYS A 57 -1.465 0.695 -5.178 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -2.566 -2.021 -5.959 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -3.110 -1.198 -4.510 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -3.902 0.705 -5.828 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -3.237 0.014 -7.294 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -5.236 -1.552 -5.649 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -5.788 -0.305 -6.749 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -3.971 -2.602 -7.577 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -5.717 -2.642 -7.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.028 -1.918 -9.791 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -5.394 -0.449 -9.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -3.778 -0.948 -9.174 1.00 0.00 H new ATOM 798 N PHE A 58 -0.627 -0.315 -3.048 1.00 0.00 N ATOM 799 CA PHE A 58 0.057 -0.793 -1.852 1.00 0.00 C ATOM 800 C PHE A 58 -0.875 -0.762 -0.644 1.00 0.00 C ATOM 801 O PHE A 58 -1.433 0.281 -0.302 1.00 0.00 O ATOM 802 CB PHE A 58 1.298 0.059 -1.575 1.00 0.00 C ATOM 803 CG PHE A 58 1.746 0.016 -0.142 1.00 0.00 C ATOM 804 CD1 PHE A 58 2.407 -1.094 0.358 1.00 0.00 C ATOM 805 CD2 PHE A 58 1.506 1.086 0.705 1.00 0.00 C ATOM 806 CE1 PHE A 58 2.820 -1.136 1.677 1.00 0.00 C ATOM 807 CE2 PHE A 58 1.917 1.050 2.025 1.00 0.00 C ATOM 808 CZ PHE A 58 2.575 -0.062 2.510 1.00 0.00 C ATOM 0 H PHE A 58 -1.146 0.553 -2.918 1.00 0.00 H new ATOM 0 HA PHE A 58 0.364 -1.824 -2.026 1.00 0.00 H new ATOM 0 HB2 PHE A 58 2.113 -0.283 -2.213 1.00 0.00 H new ATOM 0 HB3 PHE A 58 1.089 1.092 -1.851 1.00 0.00 H new ATOM 0 HD1 PHE A 58 2.602 -1.936 -0.290 1.00 0.00 H new ATOM 0 HD2 PHE A 58 0.992 1.959 0.330 1.00 0.00 H new ATOM 0 HE1 PHE A 58 3.334 -2.008 2.055 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.723 1.890 2.675 1.00 0.00 H new ATOM 0 HZ PHE A 58 2.898 -0.092 3.540 1.00 0.00 H new ATOM 818 N LEU A 59 -1.040 -1.914 -0.002 1.00 0.00 N ATOM 819 CA LEU A 59 -1.904 -2.021 1.168 1.00 0.00 C ATOM 820 C LEU A 59 -1.080 -2.119 2.447 1.00 0.00 C ATOM 821 O LEU A 59 -0.567 -3.185 2.788 1.00 0.00 O ATOM 822 CB LEU A 59 -2.817 -3.242 1.041 1.00 0.00 C ATOM 823 CG LEU A 59 -4.074 -3.055 0.190 1.00 0.00 C ATOM 824 CD1 LEU A 59 -5.145 -2.314 0.975 1.00 0.00 C ATOM 825 CD2 LEU A 59 -3.742 -2.311 -1.095 1.00 0.00 C ATOM 0 H LEU A 59 -0.587 -2.787 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 59 -2.516 -1.121 1.221 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -2.236 -4.063 0.620 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -3.122 -3.548 2.042 1.00 0.00 H new ATOM 0 HG LEU A 59 -4.461 -4.039 -0.073 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.032 -2.190 0.353 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -5.404 -2.886 1.866 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.768 -1.334 1.269 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -4.648 -2.187 -1.688 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.330 -1.331 -0.852 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -3.009 -2.881 -1.667 1.00 0.00 H new ATOM 837 N CYS A 60 -0.957 -0.999 3.153 1.00 0.00 N ATOM 838 CA CYS A 60 -0.196 -0.958 4.396 1.00 0.00 C ATOM 839 C CYS A 60 -0.722 -1.989 5.390 1.00 0.00 C ATOM 840 O CYS A 60 -1.926 -2.238 5.464 1.00 0.00 O ATOM 841 CB CYS A 60 -0.262 0.441 5.012 1.00 0.00 C ATOM 842 SG CYS A 60 -1.772 0.755 5.982 1.00 0.00 S ATOM 0 H CYS A 60 -1.375 -0.108 2.885 1.00 0.00 H new ATOM 0 HA CYS A 60 0.842 -1.198 4.166 1.00 0.00 H new ATOM 0 HB2 CYS A 60 0.607 0.585 5.655 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.195 1.181 4.215 1.00 0.00 H new ATOM 0 HG CYS A 60 -1.735 1.962 6.464 1.00 0.00 H new ATOM 847 N PHE A 61 0.188 -2.586 6.152 1.00 0.00 N ATOM 848 CA PHE A 61 -0.183 -3.591 7.141 1.00 0.00 C ATOM 849 C PHE A 61 -1.560 -3.294 7.728 1.00 0.00 C ATOM 850 O PHE A 61 -2.424 -4.169 7.786 1.00 0.00 O ATOM 851 CB PHE A 61 0.859 -3.646 8.260 1.00 0.00 C ATOM 852 CG PHE A 61 1.118 -2.314 8.904 1.00 0.00 C ATOM 853 CD1 PHE A 61 2.073 -1.453 8.388 1.00 0.00 C ATOM 854 CD2 PHE A 61 0.405 -1.923 10.027 1.00 0.00 C ATOM 855 CE1 PHE A 61 2.313 -0.227 8.980 1.00 0.00 C ATOM 856 CE2 PHE A 61 0.641 -0.698 10.623 1.00 0.00 C ATOM 857 CZ PHE A 61 1.595 0.151 10.097 1.00 0.00 C ATOM 0 H PHE A 61 1.188 -2.391 6.104 1.00 0.00 H new ATOM 0 HA PHE A 61 -0.221 -4.559 6.641 1.00 0.00 H new ATOM 0 HB2 PHE A 61 0.525 -4.350 9.022 1.00 0.00 H new ATOM 0 HB3 PHE A 61 1.794 -4.033 7.856 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.636 -1.743 7.513 1.00 0.00 H new ATOM 0 HD2 PHE A 61 -0.343 -2.583 10.441 1.00 0.00 H new ATOM 0 HE1 PHE A 61 3.061 0.434 8.569 1.00 0.00 H new ATOM 0 HE2 PHE A 61 0.080 -0.405 11.498 1.00 0.00 H new ATOM 0 HZ PHE A 61 1.779 1.110 10.559 1.00 0.00 H new ATOM 867 N ARG A 62 -1.756 -2.053 8.163 1.00 0.00 N ATOM 868 CA ARG A 62 -3.026 -1.640 8.747 1.00 0.00 C ATOM 869 C ARG A 62 -4.195 -2.071 7.866 1.00 0.00 C ATOM 870 O ARG A 62 -5.088 -2.793 8.311 1.00 0.00 O ATOM 871 CB ARG A 62 -3.053 -0.123 8.942 1.00 0.00 C ATOM 872 CG ARG A 62 -3.828 0.319 10.173 1.00 0.00 C ATOM 873 CD ARG A 62 -4.435 1.700 9.981 1.00 0.00 C ATOM 874 NE ARG A 62 -5.597 1.911 10.841 1.00 0.00 N ATOM 875 CZ ARG A 62 -6.227 3.075 10.953 1.00 0.00 C ATOM 876 NH1 ARG A 62 -5.810 4.127 10.262 1.00 0.00 N ATOM 877 NH2 ARG A 62 -7.277 3.188 11.756 1.00 0.00 N ATOM 0 H ARG A 62 -1.051 -1.317 8.122 1.00 0.00 H new ATOM 0 HA ARG A 62 -3.126 -2.126 9.718 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -2.029 0.244 9.017 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -3.494 0.341 8.060 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -4.618 -0.401 10.385 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -3.165 0.329 11.038 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -3.683 2.460 10.195 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -4.728 1.826 8.939 1.00 0.00 H new ATOM 0 HE ARG A 62 -5.944 1.121 11.385 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -5.004 4.043 9.643 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -6.295 5.020 10.350 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -7.601 2.381 12.288 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -7.760 4.082 11.841 1.00 0.00 H new ATOM 891 N CYS A 63 -4.184 -1.623 6.616 1.00 0.00 N ATOM 892 CA CYS A 63 -5.243 -1.960 5.672 1.00 0.00 C ATOM 893 C CYS A 63 -5.694 -3.406 5.856 1.00 0.00 C ATOM 894 O CYS A 63 -6.799 -3.666 6.334 1.00 0.00 O ATOM 895 CB CYS A 63 -4.763 -1.743 4.236 1.00 0.00 C ATOM 896 SG CYS A 63 -4.932 -0.027 3.647 1.00 0.00 S ATOM 0 H CYS A 63 -3.452 -1.025 6.232 1.00 0.00 H new ATOM 0 HA CYS A 63 -6.092 -1.305 5.867 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -3.716 -2.039 4.166 1.00 0.00 H new ATOM 0 HB3 CYS A 63 -5.325 -2.401 3.573 1.00 0.00 H new ATOM 0 HG CYS A 63 -3.860 0.316 2.997 1.00 0.00 H new ATOM 901 N ILE A 64 -4.833 -4.342 5.473 1.00 0.00 N ATOM 902 CA ILE A 64 -5.143 -5.761 5.596 1.00 0.00 C ATOM 903 C ILE A 64 -6.014 -6.029 6.819 1.00 0.00 C ATOM 904 O ILE A 64 -6.890 -6.893 6.791 1.00 0.00 O ATOM 905 CB ILE A 64 -3.862 -6.610 5.697 1.00 0.00 C ATOM 906 CG1 ILE A 64 -2.918 -6.289 4.536 1.00 0.00 C ATOM 907 CG2 ILE A 64 -4.208 -8.092 5.711 1.00 0.00 C ATOM 908 CD1 ILE A 64 -1.867 -5.256 4.880 1.00 0.00 C ATOM 0 H ILE A 64 -3.915 -4.144 5.075 1.00 0.00 H new ATOM 0 HA ILE A 64 -5.687 -6.045 4.695 1.00 0.00 H new ATOM 0 HB ILE A 64 -3.355 -6.366 6.631 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -2.423 -7.206 4.216 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -3.504 -5.931 3.690 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -3.292 -8.679 5.783 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -4.846 -8.309 6.568 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -4.734 -8.351 4.792 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -1.234 -5.078 4.011 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -2.353 -4.325 5.171 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.256 -5.620 5.706 1.00 0.00 H new ATOM 920 N GLU A 65 -5.768 -5.281 7.890 1.00 0.00 N ATOM 921 CA GLU A 65 -6.532 -5.438 9.122 1.00 0.00 C ATOM 922 C GLU A 65 -7.825 -4.629 9.067 1.00 0.00 C ATOM 923 O GLU A 65 -8.887 -5.108 9.467 1.00 0.00 O ATOM 924 CB GLU A 65 -5.695 -5.000 10.326 1.00 0.00 C ATOM 925 CG GLU A 65 -4.836 -6.111 10.905 1.00 0.00 C ATOM 926 CD GLU A 65 -3.698 -5.584 11.758 1.00 0.00 C ATOM 927 OE1 GLU A 65 -2.656 -5.203 11.186 1.00 0.00 O ATOM 928 OE2 GLU A 65 -3.850 -5.554 12.997 1.00 0.00 O ATOM 0 H GLU A 65 -5.046 -4.561 7.929 1.00 0.00 H new ATOM 0 HA GLU A 65 -6.787 -6.492 9.229 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -5.052 -4.172 10.029 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -6.360 -4.624 11.103 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -5.460 -6.772 11.507 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.428 -6.711 10.092 1.00 0.00 H new ATOM 935 N LEU A 66 -7.727 -3.401 8.570 1.00 0.00 N ATOM 936 CA LEU A 66 -8.889 -2.525 8.462 1.00 0.00 C ATOM 937 C LEU A 66 -10.009 -3.199 7.676 1.00 0.00 C ATOM 938 O LEU A 66 -11.180 -3.105 8.042 1.00 0.00 O ATOM 939 CB LEU A 66 -8.498 -1.208 7.788 1.00 0.00 C ATOM 940 CG LEU A 66 -9.653 -0.353 7.265 1.00 0.00 C ATOM 941 CD1 LEU A 66 -10.444 0.239 8.420 1.00 0.00 C ATOM 942 CD2 LEU A 66 -9.131 0.748 6.353 1.00 0.00 C ATOM 0 H LEU A 66 -6.856 -2.989 8.236 1.00 0.00 H new ATOM 0 HA LEU A 66 -9.252 -2.318 9.469 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -7.926 -0.614 8.501 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.833 -1.433 6.955 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.319 -0.992 6.685 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -11.262 0.844 8.029 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.849 -0.566 9.034 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.789 0.863 9.027 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.967 1.347 5.990 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -8.443 1.385 6.909 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.609 0.302 5.506 1.00 0.00 H new ATOM 954 N SER A 67 -9.640 -3.879 6.596 1.00 0.00 N ATOM 955 CA SER A 67 -10.614 -4.568 5.757 1.00 0.00 C ATOM 956 C SER A 67 -11.509 -5.475 6.597 1.00 0.00 C ATOM 957 O SER A 67 -11.062 -6.073 7.575 1.00 0.00 O ATOM 958 CB SER A 67 -9.902 -5.389 4.681 1.00 0.00 C ATOM 959 OG SER A 67 -10.829 -5.936 3.760 1.00 0.00 O ATOM 0 H SER A 67 -8.674 -3.968 6.281 1.00 0.00 H new ATOM 0 HA SER A 67 -11.239 -3.816 5.275 1.00 0.00 H new ATOM 0 HB2 SER A 67 -9.188 -4.759 4.152 1.00 0.00 H new ATOM 0 HB3 SER A 67 -9.333 -6.192 5.149 1.00 0.00 H new ATOM 0 HG SER A 67 -10.349 -6.455 3.081 1.00 0.00 H new