USER MOD reduce.3.24.130724 H: found=0, std=0, add=417, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 418 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 40 CYS SG : rot -137:sc= 1.45 USER MOD Set 1.2: A 43 CYS SG : rot -100:sc= -1.67 USER MOD Set 1.3: A 70 CYS SG : rot -77:sc= -0.21 USER MOD Set 1.4: A 73 CYS SG : rot -100:sc= -0.888 USER MOD Set 2.1: A 32 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 34 THR OG1 : rot 180:sc= 0.0335 USER MOD Set 3.1: A 24 CYS SG : rot -142:sc= -0.423 USER MOD Set 3.2: A 27 CYS SG : rot -92:sc= 1.7 USER MOD Set 3.3: A 29 CYS SG : rot -91:sc= 0.698 USER MOD Set 3.4: A 48 CYS SG : rot -146:sc= 1.48 USER MOD Set 3.5: A 51 CYS SG : rot -45:sc= 1.86 USER MOD Single : A 25 ASN : amide:sc= -1.22 X(o=-1.2,f=-1.2) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 HIS : no HD1:sc= -2.43 K(o=-2.4,f=-3.4!) USER MOD Single : A 39 HIS : no HD1:sc= -1.17 X(o=-1.2,f=-1.1) USER MOD Single : A 42 ASN : amide:sc= -10.8! C(o=-11!,f=-13!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -71:sc= 1.05 USER MOD Single : A 54 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 64 THR OG1 : rot 75:sc= 0.577 USER MOD Single : A 74 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 295 N ALA A 21 2.380 -12.213 -13.430 1.00 0.25 N ATOM 296 CA ALA A 21 3.384 -12.530 -12.420 1.00 0.23 C ATOM 297 C ALA A 21 3.394 -14.025 -12.096 1.00 0.21 C ATOM 298 O ALA A 21 2.886 -14.443 -11.054 1.00 0.23 O ATOM 299 CB ALA A 21 3.137 -11.718 -11.158 1.00 0.27 C ATOM 0 HA ALA A 21 4.362 -12.268 -12.825 1.00 0.23 H new ATOM 0 HB1 ALA A 21 3.893 -11.965 -10.413 1.00 0.27 H new ATOM 0 HB2 ALA A 21 3.192 -10.655 -11.393 1.00 0.27 H new ATOM 0 HB3 ALA A 21 2.148 -11.952 -10.763 1.00 0.27 H new ATOM 305 N PRO A 22 3.980 -14.858 -12.979 1.00 0.20 N ATOM 306 CA PRO A 22 4.051 -16.307 -12.761 1.00 0.20 C ATOM 307 C PRO A 22 5.114 -16.692 -11.735 1.00 0.19 C ATOM 308 O PRO A 22 5.087 -17.792 -11.183 1.00 0.20 O ATOM 309 CB PRO A 22 4.426 -16.843 -14.139 1.00 0.21 C ATOM 310 CG PRO A 22 5.222 -15.748 -14.759 1.00 0.36 C ATOM 311 CD PRO A 22 4.621 -14.463 -14.252 1.00 0.20 C ATOM 0 HA PRO A 22 3.118 -16.708 -12.364 1.00 0.20 H new ATOM 0 HB2 PRO A 22 5.007 -17.762 -14.063 1.00 0.21 H new ATOM 0 HB3 PRO A 22 3.540 -17.074 -14.730 1.00 0.21 H new ATOM 0 HG2 PRO A 22 6.273 -15.824 -14.481 1.00 0.36 H new ATOM 0 HG3 PRO A 22 5.175 -15.799 -15.847 1.00 0.36 H new ATOM 0 HD2 PRO A 22 5.382 -13.698 -14.097 1.00 0.20 H new ATOM 0 HD3 PRO A 22 3.896 -14.054 -14.956 1.00 0.20 H new ATOM 319 N ALA A 23 6.049 -15.779 -11.479 1.00 0.16 N ATOM 320 CA ALA A 23 7.116 -16.026 -10.516 1.00 0.15 C ATOM 321 C ALA A 23 7.264 -14.849 -9.556 1.00 0.13 C ATOM 322 O ALA A 23 7.001 -13.703 -9.919 1.00 0.13 O ATOM 323 CB ALA A 23 8.426 -16.295 -11.238 1.00 0.15 C ATOM 0 H ALA A 23 6.088 -14.863 -11.925 1.00 0.16 H new ATOM 0 HA ALA A 23 6.854 -16.908 -9.931 1.00 0.15 H new ATOM 0 HB1 ALA A 23 9.214 -16.478 -10.507 1.00 0.15 H new ATOM 0 HB2 ALA A 23 8.315 -17.170 -11.879 1.00 0.15 H new ATOM 0 HB3 ALA A 23 8.690 -15.430 -11.847 1.00 0.15 H new ATOM 329 N CYS A 24 7.678 -15.143 -8.327 1.00 0.12 N ATOM 330 CA CYS A 24 7.854 -14.115 -7.302 1.00 0.11 C ATOM 331 C CYS A 24 8.791 -13.003 -7.772 1.00 0.11 C ATOM 332 O CYS A 24 9.923 -13.258 -8.173 1.00 0.13 O ATOM 333 CB CYS A 24 8.394 -14.745 -6.020 1.00 0.13 C ATOM 334 SG CYS A 24 8.162 -13.728 -4.548 1.00 0.17 S ATOM 0 H CYS A 24 7.899 -16.088 -8.014 1.00 0.12 H new ATOM 0 HA CYS A 24 6.879 -13.668 -7.107 1.00 0.11 H new ATOM 0 HB2 CYS A 24 7.904 -15.706 -5.866 1.00 0.13 H new ATOM 0 HB3 CYS A 24 9.458 -14.946 -6.146 1.00 0.13 H new ATOM 0 HG CYS A 24 9.207 -13.829 -3.782 1.00 0.17 H new ATOM 340 N ASN A 25 8.305 -11.769 -7.717 1.00 0.11 N ATOM 341 CA ASN A 25 9.091 -10.612 -8.136 1.00 0.12 C ATOM 342 C ASN A 25 10.318 -10.405 -7.245 1.00 0.13 C ATOM 343 O ASN A 25 11.280 -9.751 -7.650 1.00 0.14 O ATOM 344 CB ASN A 25 8.222 -9.352 -8.111 1.00 0.13 C ATOM 345 CG ASN A 25 7.518 -9.106 -9.431 1.00 0.16 C ATOM 346 OD1 ASN A 25 7.695 -8.060 -10.056 1.00 1.08 O ATOM 347 ND2 ASN A 25 6.714 -10.071 -9.862 1.00 1.19 N ATOM 0 H ASN A 25 7.367 -11.542 -7.385 1.00 0.11 H new ATOM 0 HA ASN A 25 9.440 -10.802 -9.151 1.00 0.12 H new ATOM 0 HB2 ASN A 25 7.479 -9.442 -7.318 1.00 0.13 H new ATOM 0 HB3 ASN A 25 8.844 -8.490 -7.868 1.00 0.13 H new ATOM 0 HD21 ASN A 25 6.213 -9.962 -10.744 1.00 1.19 H new ATOM 0 HD22 ASN A 25 6.597 -10.922 -9.311 1.00 1.19 H new ATOM 354 N GLY A 26 10.276 -10.941 -6.028 1.00 0.13 N ATOM 355 CA GLY A 26 11.387 -10.775 -5.107 1.00 0.15 C ATOM 356 C GLY A 26 12.495 -11.797 -5.293 1.00 0.15 C ATOM 357 O GLY A 26 13.605 -11.450 -5.697 1.00 0.17 O ATOM 0 H GLY A 26 9.494 -11.486 -5.664 1.00 0.13 H new ATOM 0 HA2 GLY A 26 11.803 -9.775 -5.231 1.00 0.15 H new ATOM 0 HA3 GLY A 26 11.013 -10.840 -4.085 1.00 0.15 H new ATOM 361 N CYS A 27 12.204 -13.055 -4.976 1.00 0.13 N ATOM 362 CA CYS A 27 13.198 -14.120 -5.088 1.00 0.15 C ATOM 363 C CYS A 27 13.202 -14.754 -6.476 1.00 0.15 C ATOM 364 O CYS A 27 14.227 -15.269 -6.925 1.00 0.17 O ATOM 365 CB CYS A 27 12.941 -15.193 -4.030 1.00 0.16 C ATOM 366 SG CYS A 27 11.298 -15.941 -4.123 1.00 0.16 S ATOM 0 H CYS A 27 11.291 -13.362 -4.640 1.00 0.13 H new ATOM 0 HA CYS A 27 14.177 -13.670 -4.925 1.00 0.15 H new ATOM 0 HB2 CYS A 27 13.692 -15.977 -4.133 1.00 0.16 H new ATOM 0 HB3 CYS A 27 13.073 -14.753 -3.042 1.00 0.16 H new ATOM 0 HG CYS A 27 10.482 -15.293 -3.346 1.00 0.16 H new ATOM 372 N GLY A 28 12.059 -14.723 -7.151 1.00 0.14 N ATOM 373 CA GLY A 28 11.971 -15.309 -8.477 1.00 0.15 C ATOM 374 C GLY A 28 11.482 -16.746 -8.452 1.00 0.14 C ATOM 375 O GLY A 28 11.730 -17.503 -9.390 1.00 0.14 O ATOM 0 H GLY A 28 11.195 -14.305 -6.807 1.00 0.14 H new ATOM 0 HA2 GLY A 28 11.297 -14.711 -9.090 1.00 0.15 H new ATOM 0 HA3 GLY A 28 12.951 -15.271 -8.952 1.00 0.15 H new ATOM 379 N CYS A 29 10.787 -17.126 -7.382 1.00 0.14 N ATOM 380 CA CYS A 29 10.271 -18.486 -7.260 1.00 0.14 C ATOM 381 C CYS A 29 8.946 -18.627 -8.003 1.00 0.14 C ATOM 382 O CYS A 29 8.142 -17.696 -8.040 1.00 0.15 O ATOM 383 CB CYS A 29 10.108 -18.874 -5.784 1.00 0.14 C ATOM 384 SG CYS A 29 8.774 -18.014 -4.913 1.00 0.16 S ATOM 0 H CYS A 29 10.570 -16.517 -6.593 1.00 0.14 H new ATOM 0 HA CYS A 29 10.992 -19.166 -7.714 1.00 0.14 H new ATOM 0 HB2 CYS A 29 9.929 -19.948 -5.723 1.00 0.14 H new ATOM 0 HB3 CYS A 29 11.047 -18.677 -5.266 1.00 0.14 H new ATOM 0 HG CYS A 29 9.242 -16.935 -4.360 1.00 0.16 H new ATOM 390 N VAL A 30 8.728 -19.794 -8.597 1.00 0.14 N ATOM 391 CA VAL A 30 7.501 -20.050 -9.346 1.00 0.15 C ATOM 392 C VAL A 30 6.336 -20.336 -8.408 1.00 0.14 C ATOM 393 O VAL A 30 6.503 -20.972 -7.368 1.00 0.15 O ATOM 394 CB VAL A 30 7.638 -21.236 -10.329 1.00 0.17 C ATOM 395 CG1 VAL A 30 6.654 -21.083 -11.476 1.00 0.83 C ATOM 396 CG2 VAL A 30 9.062 -21.367 -10.859 1.00 0.89 C ATOM 0 H VAL A 30 9.382 -20.577 -8.576 1.00 0.14 H new ATOM 0 HA VAL A 30 7.310 -19.143 -9.920 1.00 0.15 H new ATOM 0 HB VAL A 30 7.407 -22.151 -9.783 1.00 0.17 H new ATOM 0 HG11 VAL A 30 6.760 -21.924 -12.161 1.00 0.83 H new ATOM 0 HG12 VAL A 30 5.638 -21.061 -11.083 1.00 0.83 H new ATOM 0 HG13 VAL A 30 6.857 -20.154 -12.008 1.00 0.83 H new ATOM 0 HG21 VAL A 30 9.118 -22.211 -11.546 1.00 0.89 H new ATOM 0 HG22 VAL A 30 9.341 -20.453 -11.383 1.00 0.89 H new ATOM 0 HG23 VAL A 30 9.746 -21.531 -10.027 1.00 0.89 H new ATOM 406 N PHE A 31 5.157 -19.862 -8.787 1.00 0.14 N ATOM 407 CA PHE A 31 3.957 -20.064 -7.986 1.00 0.14 C ATOM 408 C PHE A 31 3.244 -21.352 -8.381 1.00 0.15 C ATOM 409 O PHE A 31 2.997 -21.600 -9.561 1.00 0.16 O ATOM 410 CB PHE A 31 3.012 -18.872 -8.135 1.00 0.13 C ATOM 411 CG PHE A 31 3.556 -17.609 -7.536 1.00 0.13 C ATOM 412 CD1 PHE A 31 3.521 -17.407 -6.142 1.00 0.20 C ATOM 413 CD2 PHE A 31 4.117 -16.607 -8.355 1.00 0.15 C ATOM 414 CE1 PHE A 31 4.036 -16.229 -5.574 1.00 0.23 C ATOM 415 CE2 PHE A 31 4.632 -15.427 -7.793 1.00 0.19 C ATOM 416 CZ PHE A 31 4.593 -15.239 -6.400 1.00 0.22 C ATOM 0 H PHE A 31 5.006 -19.334 -9.646 1.00 0.14 H new ATOM 0 HA PHE A 31 4.259 -20.149 -6.942 1.00 0.14 H new ATOM 0 HB2 PHE A 31 2.810 -18.707 -9.193 1.00 0.13 H new ATOM 0 HB3 PHE A 31 2.059 -19.110 -7.662 1.00 0.13 H new ATOM 0 HD1 PHE A 31 3.094 -18.166 -5.503 1.00 0.20 H new ATOM 0 HD2 PHE A 31 4.151 -16.748 -9.425 1.00 0.15 H new ATOM 0 HE1 PHE A 31 4.003 -16.085 -4.504 1.00 0.23 H new ATOM 0 HE2 PHE A 31 5.057 -14.665 -8.430 1.00 0.19 H new ATOM 0 HZ PHE A 31 4.991 -14.334 -5.966 1.00 0.22 H new ATOM 426 N THR A 32 2.913 -22.167 -7.385 1.00 0.15 N ATOM 427 CA THR A 32 2.225 -23.431 -7.625 1.00 0.17 C ATOM 428 C THR A 32 0.885 -23.463 -6.897 1.00 0.16 C ATOM 429 O THR A 32 0.550 -22.542 -6.152 1.00 0.16 O ATOM 430 CB THR A 32 3.097 -24.602 -7.172 1.00 0.18 C ATOM 431 OG1 THR A 32 3.140 -24.680 -5.758 1.00 0.18 O ATOM 432 CG2 THR A 32 4.524 -24.513 -7.671 1.00 0.19 C ATOM 0 H THR A 32 3.110 -21.975 -6.403 1.00 0.15 H new ATOM 0 HA THR A 32 2.039 -23.522 -8.695 1.00 0.17 H new ATOM 0 HB THR A 32 2.633 -25.490 -7.601 1.00 0.18 H new ATOM 0 HG1 THR A 32 3.702 -25.437 -5.489 1.00 0.18 H new ATOM 0 HG21 THR A 32 5.089 -25.374 -7.314 1.00 0.19 H new ATOM 0 HG22 THR A 32 4.528 -24.503 -8.761 1.00 0.19 H new ATOM 0 HG23 THR A 32 4.984 -23.598 -7.298 1.00 0.19 H new ATOM 440 N THR A 33 0.119 -24.530 -7.118 1.00 0.18 N ATOM 441 CA THR A 33 -1.190 -24.685 -6.486 1.00 0.20 C ATOM 442 C THR A 33 -1.091 -24.571 -4.966 1.00 0.18 C ATOM 443 O THR A 33 -2.025 -24.117 -4.306 1.00 0.21 O ATOM 444 CB THR A 33 -1.806 -26.033 -6.867 1.00 0.22 C ATOM 445 OG1 THR A 33 -1.792 -26.210 -8.273 1.00 0.78 O ATOM 446 CG2 THR A 33 -3.237 -26.193 -6.399 1.00 0.77 C ATOM 0 H THR A 33 0.383 -25.301 -7.731 1.00 0.18 H new ATOM 0 HA THR A 33 -1.831 -23.880 -6.847 1.00 0.20 H new ATOM 0 HB THR A 33 -1.192 -26.782 -6.367 1.00 0.22 H new ATOM 0 HG1 THR A 33 -2.188 -27.078 -8.497 1.00 0.78 H new ATOM 0 HG21 THR A 33 -3.612 -27.170 -6.702 1.00 0.77 H new ATOM 0 HG22 THR A 33 -3.276 -26.111 -5.313 1.00 0.77 H new ATOM 0 HG23 THR A 33 -3.855 -25.413 -6.844 1.00 0.77 H new ATOM 454 N THR A 34 0.045 -24.989 -4.418 1.00 0.16 N ATOM 455 CA THR A 34 0.264 -24.936 -2.977 1.00 0.16 C ATOM 456 C THR A 34 0.529 -23.505 -2.514 1.00 0.18 C ATOM 457 O THR A 34 -0.030 -23.054 -1.514 1.00 0.21 O ATOM 458 CB THR A 34 1.431 -25.843 -2.584 1.00 0.17 C ATOM 459 OG1 THR A 34 1.658 -26.830 -3.575 1.00 1.09 O ATOM 460 CG2 THR A 34 1.214 -26.561 -1.268 1.00 1.20 C ATOM 0 H THR A 34 0.828 -25.368 -4.950 1.00 0.16 H new ATOM 0 HA THR A 34 -0.642 -25.290 -2.484 1.00 0.16 H new ATOM 0 HB THR A 34 2.289 -25.179 -2.483 1.00 0.17 H new ATOM 0 HG1 THR A 34 2.409 -27.398 -3.305 1.00 1.09 H new ATOM 0 HG21 THR A 34 2.079 -27.187 -1.048 1.00 1.20 H new ATOM 0 HG22 THR A 34 1.085 -25.829 -0.471 1.00 1.20 H new ATOM 0 HG23 THR A 34 0.322 -27.184 -1.336 1.00 1.20 H new ATOM 468 N VAL A 35 1.377 -22.789 -3.249 1.00 0.18 N ATOM 469 CA VAL A 35 1.703 -21.409 -2.910 1.00 0.19 C ATOM 470 C VAL A 35 0.627 -20.455 -3.419 1.00 0.20 C ATOM 471 O VAL A 35 0.514 -20.209 -4.620 1.00 0.19 O ATOM 472 CB VAL A 35 3.070 -20.981 -3.490 1.00 0.18 C ATOM 473 CG1 VAL A 35 3.427 -19.563 -3.056 1.00 0.20 C ATOM 474 CG2 VAL A 35 4.166 -21.957 -3.081 1.00 0.17 C ATOM 0 H VAL A 35 1.849 -23.142 -4.081 1.00 0.18 H new ATOM 0 HA VAL A 35 1.754 -21.358 -1.822 1.00 0.19 H new ATOM 0 HB VAL A 35 2.989 -20.995 -4.577 1.00 0.18 H new ATOM 0 HG11 VAL A 35 4.393 -19.286 -3.477 1.00 0.20 H new ATOM 0 HG12 VAL A 35 2.664 -18.871 -3.412 1.00 0.20 H new ATOM 0 HG13 VAL A 35 3.479 -19.518 -1.968 1.00 0.20 H new ATOM 0 HG21 VAL A 35 5.118 -21.633 -3.502 1.00 0.17 H new ATOM 0 HG22 VAL A 35 4.241 -21.985 -1.994 1.00 0.17 H new ATOM 0 HG23 VAL A 35 3.925 -22.952 -3.454 1.00 0.17 H new ATOM 484 N ARG A 36 -0.147 -19.911 -2.491 1.00 0.21 N ATOM 485 CA ARG A 36 -1.206 -18.965 -2.831 1.00 0.23 C ATOM 486 C ARG A 36 -0.593 -17.609 -3.183 1.00 0.22 C ATOM 487 O ARG A 36 0.577 -17.363 -2.890 1.00 0.21 O ATOM 488 CB ARG A 36 -2.192 -18.835 -1.665 1.00 0.26 C ATOM 489 CG ARG A 36 -2.814 -20.164 -1.252 1.00 0.29 C ATOM 490 CD ARG A 36 -4.243 -19.998 -0.757 1.00 1.16 C ATOM 491 NE ARG A 36 -4.338 -20.174 0.691 1.00 1.69 N ATOM 492 CZ ARG A 36 -5.474 -20.398 1.349 1.00 2.17 C ATOM 493 NH1 ARG A 36 -6.636 -20.431 0.705 1.00 2.61 N ATOM 494 NH2 ARG A 36 -5.451 -20.584 2.661 1.00 2.74 N ATOM 0 H ARG A 36 -0.063 -20.108 -1.494 1.00 0.21 H new ATOM 0 HA ARG A 36 -1.754 -19.333 -3.698 1.00 0.23 H new ATOM 0 HB2 ARG A 36 -1.676 -18.401 -0.808 1.00 0.26 H new ATOM 0 HB3 ARG A 36 -2.985 -18.141 -1.944 1.00 0.26 H new ATOM 0 HG2 ARG A 36 -2.802 -20.849 -2.100 1.00 0.29 H new ATOM 0 HG3 ARG A 36 -2.209 -20.618 -0.467 1.00 0.29 H new ATOM 0 HD2 ARG A 36 -4.609 -19.008 -1.028 1.00 1.16 H new ATOM 0 HD3 ARG A 36 -4.887 -20.723 -1.255 1.00 1.16 H new ATOM 0 HE ARG A 36 -3.476 -20.122 1.234 1.00 1.69 H new ATOM 0 HH11 ARG A 36 -6.664 -20.284 -0.304 1.00 2.61 H new ATOM 0 HH12 ARG A 36 -7.500 -20.603 1.220 1.00 2.61 H new ATOM 0 HH21 ARG A 36 -4.564 -20.555 3.165 1.00 2.74 H new ATOM 0 HH22 ARG A 36 -6.320 -20.756 3.167 1.00 2.74 H new ATOM 508 N ARG A 37 -1.363 -16.741 -3.833 1.00 0.23 N ATOM 509 CA ARG A 37 -0.846 -15.434 -4.238 1.00 0.23 C ATOM 510 C ARG A 37 -1.028 -14.366 -3.159 1.00 0.15 C ATOM 511 O ARG A 37 -1.943 -14.437 -2.338 1.00 0.15 O ATOM 512 CB ARG A 37 -1.501 -14.972 -5.544 1.00 0.32 C ATOM 513 CG ARG A 37 -0.590 -14.083 -6.370 1.00 0.78 C ATOM 514 CD ARG A 37 -1.134 -13.814 -7.764 1.00 0.85 C ATOM 515 NE ARG A 37 -1.118 -15.013 -8.603 1.00 1.82 N ATOM 516 CZ ARG A 37 -2.139 -15.861 -8.732 1.00 2.73 C ATOM 517 NH1 ARG A 37 -3.286 -15.651 -8.093 1.00 3.33 N ATOM 518 NH2 ARG A 37 -2.017 -16.922 -9.515 1.00 3.44 N ATOM 0 H ARG A 37 -2.335 -16.914 -4.089 1.00 0.23 H new ATOM 0 HA ARG A 37 0.225 -15.561 -4.393 1.00 0.23 H new ATOM 0 HB2 ARG A 37 -1.783 -15.844 -6.133 1.00 0.32 H new ATOM 0 HB3 ARG A 37 -2.419 -14.432 -5.314 1.00 0.32 H new ATOM 0 HG2 ARG A 37 -0.448 -13.135 -5.851 1.00 0.78 H new ATOM 0 HG3 ARG A 37 0.391 -14.552 -6.452 1.00 0.78 H new ATOM 0 HD2 ARG A 37 -2.155 -13.439 -7.688 1.00 0.85 H new ATOM 0 HD3 ARG A 37 -0.542 -13.032 -8.239 1.00 0.85 H new ATOM 0 HE ARG A 37 -0.266 -15.214 -9.126 1.00 1.82 H new ATOM 0 HH11 ARG A 37 -3.394 -14.832 -7.494 1.00 3.33 H new ATOM 0 HH12 ARG A 37 -4.058 -16.309 -8.202 1.00 3.33 H new ATOM 0 HH21 ARG A 37 -1.145 -17.088 -10.017 1.00 3.44 H new ATOM 0 HH22 ARG A 37 -2.796 -17.573 -9.616 1.00 3.44 H new ATOM 532 N HIS A 38 -0.140 -13.371 -3.185 1.00 0.14 N ATOM 533 CA HIS A 38 -0.171 -12.263 -2.232 1.00 0.12 C ATOM 534 C HIS A 38 0.556 -11.047 -2.806 1.00 0.13 C ATOM 535 O HIS A 38 1.600 -11.184 -3.444 1.00 0.14 O ATOM 536 CB HIS A 38 0.475 -12.676 -0.907 1.00 0.16 C ATOM 537 CG HIS A 38 -0.155 -13.879 -0.281 1.00 0.16 C ATOM 538 ND1 HIS A 38 -1.450 -13.890 0.196 1.00 0.20 N ATOM 539 CD2 HIS A 38 0.338 -15.119 -0.052 1.00 0.20 C ATOM 540 CE1 HIS A 38 -1.724 -15.084 0.692 1.00 0.22 C ATOM 541 NE2 HIS A 38 -0.656 -15.847 0.552 1.00 0.22 N ATOM 0 H HIS A 38 0.618 -13.311 -3.865 1.00 0.14 H new ATOM 0 HA HIS A 38 -1.213 -12.000 -2.048 1.00 0.12 H new ATOM 0 HB2 HIS A 38 1.533 -12.877 -1.076 1.00 0.16 H new ATOM 0 HB3 HIS A 38 0.417 -11.841 -0.209 1.00 0.16 H new ATOM 0 HD2 HIS A 38 1.329 -15.470 -0.299 1.00 0.20 H new ATOM 0 HE1 HIS A 38 -2.662 -15.384 1.136 1.00 0.22 H new ATOM 0 HE2 HIS A 38 -0.582 -16.821 0.846 1.00 0.22 H new ATOM 550 N HIS A 39 -0.001 -9.859 -2.584 1.00 0.13 N ATOM 551 CA HIS A 39 0.600 -8.628 -3.091 1.00 0.14 C ATOM 552 C HIS A 39 1.244 -7.819 -1.975 1.00 0.12 C ATOM 553 O HIS A 39 0.859 -7.927 -0.811 1.00 0.12 O ATOM 554 CB HIS A 39 -0.453 -7.774 -3.798 1.00 0.18 C ATOM 555 CG HIS A 39 -1.149 -8.489 -4.910 1.00 0.24 C ATOM 556 ND1 HIS A 39 -0.638 -9.619 -5.507 1.00 1.07 N ATOM 557 CD2 HIS A 39 -2.325 -8.236 -5.531 1.00 1.16 C ATOM 558 CE1 HIS A 39 -1.467 -10.030 -6.450 1.00 0.73 C ATOM 559 NE2 HIS A 39 -2.500 -9.208 -6.484 1.00 0.72 N ATOM 0 H HIS A 39 -0.864 -9.723 -2.058 1.00 0.13 H new ATOM 0 HA HIS A 39 1.377 -8.912 -3.801 1.00 0.14 H new ATOM 0 HB2 HIS A 39 -1.193 -7.445 -3.068 1.00 0.18 H new ATOM 0 HB3 HIS A 39 0.024 -6.878 -4.195 1.00 0.18 H new ATOM 0 HD2 HIS A 39 -3.000 -7.421 -5.316 1.00 1.16 H new ATOM 0 HE1 HIS A 39 -1.324 -10.892 -7.085 1.00 0.73 H new ATOM 0 HE2 HIS A 39 -3.298 -9.283 -7.115 1.00 0.72 H new ATOM 568 N CYS A 40 2.217 -6.995 -2.344 1.00 0.11 N ATOM 569 CA CYS A 40 2.906 -6.149 -1.381 1.00 0.09 C ATOM 570 C CYS A 40 2.232 -4.772 -1.349 1.00 0.09 C ATOM 571 O CYS A 40 1.980 -4.172 -2.393 1.00 0.09 O ATOM 572 CB CYS A 40 4.381 -6.058 -1.764 1.00 0.09 C ATOM 573 SG CYS A 40 5.349 -4.917 -0.757 1.00 0.10 S ATOM 0 H CYS A 40 2.546 -6.896 -3.304 1.00 0.11 H new ATOM 0 HA CYS A 40 2.846 -6.572 -0.378 1.00 0.09 H new ATOM 0 HB2 CYS A 40 4.824 -7.051 -1.691 1.00 0.09 H new ATOM 0 HB3 CYS A 40 4.454 -5.752 -2.808 1.00 0.09 H new ATOM 0 HG CYS A 40 6.145 -4.231 -1.522 1.00 0.10 H new ATOM 579 N ARG A 41 1.906 -4.297 -0.149 1.00 0.10 N ATOM 580 CA ARG A 41 1.213 -3.013 0.014 1.00 0.12 C ATOM 581 C ARG A 41 2.030 -1.828 -0.504 1.00 0.11 C ATOM 582 O ARG A 41 1.489 -0.745 -0.732 1.00 0.13 O ATOM 583 CB ARG A 41 0.855 -2.794 1.487 1.00 0.15 C ATOM 584 CG ARG A 41 0.087 -3.953 2.108 1.00 0.77 C ATOM 585 CD ARG A 41 -1.361 -3.974 1.651 1.00 1.20 C ATOM 586 NE ARG A 41 -2.111 -2.829 2.161 1.00 1.75 N ATOM 587 CZ ARG A 41 -3.433 -2.814 2.332 1.00 1.97 C ATOM 588 NH1 ARG A 41 -4.174 -3.860 1.987 1.00 2.39 N ATOM 589 NH2 ARG A 41 -4.017 -1.738 2.841 1.00 2.12 N ATOM 0 H ARG A 41 2.109 -4.779 0.727 1.00 0.10 H new ATOM 0 HA ARG A 41 0.306 -3.064 -0.588 1.00 0.12 H new ATOM 0 HB2 ARG A 41 1.771 -2.631 2.054 1.00 0.15 H new ATOM 0 HB3 ARG A 41 0.259 -1.886 1.576 1.00 0.15 H new ATOM 0 HG2 ARG A 41 0.567 -4.894 1.839 1.00 0.77 H new ATOM 0 HG3 ARG A 41 0.125 -3.875 3.195 1.00 0.77 H new ATOM 0 HD2 ARG A 41 -1.398 -3.976 0.562 1.00 1.20 H new ATOM 0 HD3 ARG A 41 -1.834 -4.897 1.987 1.00 1.20 H new ATOM 0 HE ARG A 41 -1.589 -1.986 2.402 1.00 1.75 H new ATOM 0 HH11 ARG A 41 -3.733 -4.688 1.586 1.00 2.39 H new ATOM 0 HH12 ARG A 41 -5.185 -3.836 2.123 1.00 2.39 H new ATOM 0 HH21 ARG A 41 -3.455 -0.927 3.100 1.00 2.12 H new ATOM 0 HH22 ARG A 41 -5.028 -1.721 2.974 1.00 2.12 H new ATOM 603 N ASN A 42 3.327 -2.028 -0.676 1.00 0.10 N ATOM 604 CA ASN A 42 4.215 -0.975 -1.151 1.00 0.11 C ATOM 605 C ASN A 42 4.377 -1.015 -2.671 1.00 0.11 C ATOM 606 O ASN A 42 3.909 -0.121 -3.376 1.00 0.11 O ATOM 607 CB ASN A 42 5.575 -1.121 -0.478 1.00 0.12 C ATOM 608 CG ASN A 42 5.547 -0.709 0.971 1.00 0.25 C ATOM 609 OD1 ASN A 42 5.347 0.459 1.300 1.00 0.35 O ATOM 610 ND2 ASN A 42 5.767 -1.676 1.845 1.00 0.57 N ATOM 0 H ASN A 42 3.792 -2.917 -0.492 1.00 0.10 H new ATOM 0 HA ASN A 42 3.772 -0.013 -0.893 1.00 0.11 H new ATOM 0 HB2 ASN A 42 5.904 -2.157 -0.552 1.00 0.12 H new ATOM 0 HB3 ASN A 42 6.308 -0.515 -1.011 1.00 0.12 H new ATOM 0 HD21 ASN A 42 5.776 -1.469 2.844 1.00 0.57 H new ATOM 0 HD22 ASN A 42 5.928 -2.630 1.521 1.00 0.57 H new ATOM 617 N CYS A 43 5.054 -2.048 -3.170 1.00 0.10 N ATOM 618 CA CYS A 43 5.284 -2.187 -4.605 1.00 0.10 C ATOM 619 C CYS A 43 4.054 -2.743 -5.318 1.00 0.10 C ATOM 620 O CYS A 43 3.699 -2.280 -6.403 1.00 0.10 O ATOM 621 CB CYS A 43 6.507 -3.074 -4.876 1.00 0.11 C ATOM 622 SG CYS A 43 6.373 -4.765 -4.255 1.00 0.10 S ATOM 0 H CYS A 43 5.451 -2.798 -2.604 1.00 0.10 H new ATOM 0 HA CYS A 43 5.480 -1.192 -5.004 1.00 0.10 H new ATOM 0 HB2 CYS A 43 6.680 -3.110 -5.952 1.00 0.11 H new ATOM 0 HB3 CYS A 43 7.383 -2.606 -4.428 1.00 0.11 H new ATOM 0 HG CYS A 43 7.025 -4.869 -3.135 1.00 0.10 H new ATOM 628 N GLY A 44 3.400 -3.729 -4.708 1.00 0.09 N ATOM 629 CA GLY A 44 2.215 -4.312 -5.315 1.00 0.10 C ATOM 630 C GLY A 44 2.497 -5.575 -6.095 1.00 0.10 C ATOM 631 O GLY A 44 1.572 -6.304 -6.458 1.00 0.10 O ATOM 0 H GLY A 44 3.667 -4.132 -3.810 1.00 0.09 H new ATOM 0 HA2 GLY A 44 1.487 -4.532 -4.534 1.00 0.10 H new ATOM 0 HA3 GLY A 44 1.758 -3.578 -5.979 1.00 0.10 H new ATOM 635 N TYR A 45 3.769 -5.844 -6.357 1.00 0.10 N ATOM 636 CA TYR A 45 4.157 -7.030 -7.100 1.00 0.11 C ATOM 637 C TYR A 45 3.661 -8.271 -6.381 1.00 0.11 C ATOM 638 O TYR A 45 3.294 -8.205 -5.209 1.00 0.10 O ATOM 639 CB TYR A 45 5.676 -7.077 -7.270 1.00 0.12 C ATOM 640 CG TYR A 45 6.239 -5.837 -7.928 1.00 0.14 C ATOM 641 CD1 TYR A 45 5.593 -5.260 -9.046 1.00 0.37 C ATOM 642 CD2 TYR A 45 7.416 -5.219 -7.443 1.00 0.29 C ATOM 643 CE1 TYR A 45 6.103 -4.104 -9.662 1.00 0.40 C ATOM 644 CE2 TYR A 45 7.931 -4.061 -8.054 1.00 0.30 C ATOM 645 CZ TYR A 45 7.271 -3.510 -9.163 1.00 0.22 C ATOM 646 OH TYR A 45 7.771 -2.377 -9.763 1.00 0.27 O ATOM 0 H TYR A 45 4.549 -5.255 -6.065 1.00 0.10 H new ATOM 0 HA TYR A 45 3.704 -6.994 -8.091 1.00 0.11 H new ATOM 0 HB2 TYR A 45 6.141 -7.205 -6.293 1.00 0.12 H new ATOM 0 HB3 TYR A 45 5.942 -7.950 -7.866 1.00 0.12 H new ATOM 0 HD1 TYR A 45 4.693 -5.715 -9.433 1.00 0.37 H new ATOM 0 HD2 TYR A 45 7.927 -5.643 -6.591 1.00 0.29 H new ATOM 0 HE1 TYR A 45 5.598 -3.676 -10.515 1.00 0.40 H new ATOM 0 HE2 TYR A 45 8.829 -3.599 -7.672 1.00 0.30 H new ATOM 0 HH TYR A 45 8.584 -2.091 -9.296 1.00 0.27 H new ATOM 656 N VAL A 46 3.635 -9.391 -7.079 1.00 0.12 N ATOM 657 CA VAL A 46 3.167 -10.622 -6.476 1.00 0.12 C ATOM 658 C VAL A 46 4.282 -11.278 -5.669 1.00 0.11 C ATOM 659 O VAL A 46 5.414 -11.405 -6.136 1.00 0.11 O ATOM 660 CB VAL A 46 2.613 -11.606 -7.528 1.00 0.14 C ATOM 661 CG1 VAL A 46 2.145 -12.886 -6.856 1.00 0.17 C ATOM 662 CG2 VAL A 46 1.474 -10.958 -8.309 1.00 0.15 C ATOM 0 H VAL A 46 3.929 -9.473 -8.052 1.00 0.12 H new ATOM 0 HA VAL A 46 2.347 -10.365 -5.805 1.00 0.12 H new ATOM 0 HB VAL A 46 3.409 -11.858 -8.228 1.00 0.14 H new ATOM 0 HG11 VAL A 46 1.757 -13.571 -7.609 1.00 0.17 H new ATOM 0 HG12 VAL A 46 2.983 -13.353 -6.339 1.00 0.17 H new ATOM 0 HG13 VAL A 46 1.359 -12.653 -6.137 1.00 0.17 H new ATOM 0 HG21 VAL A 46 1.092 -11.663 -9.048 1.00 0.15 H new ATOM 0 HG22 VAL A 46 0.673 -10.682 -7.623 1.00 0.15 H new ATOM 0 HG23 VAL A 46 1.842 -10.065 -8.815 1.00 0.15 H new ATOM 672 N LEU A 47 3.946 -11.684 -4.451 1.00 0.11 N ATOM 673 CA LEU A 47 4.909 -12.318 -3.565 1.00 0.11 C ATOM 674 C LEU A 47 4.315 -13.564 -2.920 1.00 0.12 C ATOM 675 O LEU A 47 3.138 -13.592 -2.563 1.00 0.13 O ATOM 676 CB LEU A 47 5.335 -11.347 -2.463 1.00 0.11 C ATOM 677 CG LEU A 47 6.191 -10.157 -2.906 1.00 0.10 C ATOM 678 CD1 LEU A 47 7.454 -10.617 -3.609 1.00 0.13 C ATOM 679 CD2 LEU A 47 5.406 -9.222 -3.796 1.00 0.10 C ATOM 0 H LEU A 47 3.011 -11.584 -4.055 1.00 0.11 H new ATOM 0 HA LEU A 47 5.775 -12.601 -4.163 1.00 0.11 H new ATOM 0 HB2 LEU A 47 4.437 -10.962 -1.979 1.00 0.11 H new ATOM 0 HB3 LEU A 47 5.889 -11.906 -1.709 1.00 0.11 H new ATOM 0 HG LEU A 47 6.481 -9.613 -2.007 1.00 0.10 H new ATOM 0 HD11 LEU A 47 8.039 -9.748 -3.911 1.00 0.13 H new ATOM 0 HD12 LEU A 47 8.044 -11.234 -2.931 1.00 0.13 H new ATOM 0 HD13 LEU A 47 7.188 -11.199 -4.491 1.00 0.13 H new ATOM 0 HD21 LEU A 47 6.039 -8.387 -4.095 1.00 0.10 H new ATOM 0 HD22 LEU A 47 5.072 -9.759 -4.683 1.00 0.10 H new ATOM 0 HD23 LEU A 47 4.540 -8.844 -3.253 1.00 0.10 H new ATOM 691 N CYS A 48 5.145 -14.585 -2.760 1.00 0.12 N ATOM 692 CA CYS A 48 4.713 -15.832 -2.138 1.00 0.13 C ATOM 693 C CYS A 48 4.759 -15.709 -0.617 1.00 0.14 C ATOM 694 O CYS A 48 4.996 -14.625 -0.083 1.00 0.14 O ATOM 695 CB CYS A 48 5.589 -16.997 -2.609 1.00 0.13 C ATOM 696 SG CYS A 48 7.317 -16.884 -2.084 1.00 0.15 S ATOM 0 H CYS A 48 6.122 -14.576 -3.052 1.00 0.12 H new ATOM 0 HA CYS A 48 3.685 -16.032 -2.439 1.00 0.13 H new ATOM 0 HB2 CYS A 48 5.167 -17.929 -2.234 1.00 0.13 H new ATOM 0 HB3 CYS A 48 5.554 -17.047 -3.697 1.00 0.13 H new ATOM 0 HG CYS A 48 8.085 -17.383 -3.007 1.00 0.15 H new ATOM 702 N GLY A 49 4.528 -16.818 0.075 1.00 0.15 N ATOM 703 CA GLY A 49 4.543 -16.800 1.529 1.00 0.16 C ATOM 704 C GLY A 49 5.874 -16.347 2.101 1.00 0.16 C ATOM 705 O GLY A 49 5.931 -15.375 2.855 1.00 0.16 O ATOM 0 H GLY A 49 4.331 -17.728 -0.341 1.00 0.15 H new ATOM 0 HA2 GLY A 49 3.755 -16.137 1.887 1.00 0.16 H new ATOM 0 HA3 GLY A 49 4.314 -17.798 1.902 1.00 0.16 H new ATOM 709 N ASP A 50 6.945 -17.054 1.749 1.00 0.16 N ATOM 710 CA ASP A 50 8.286 -16.728 2.237 1.00 0.17 C ATOM 711 C ASP A 50 8.635 -15.262 1.986 1.00 0.15 C ATOM 712 O ASP A 50 9.059 -14.549 2.894 1.00 0.16 O ATOM 713 CB ASP A 50 9.326 -17.625 1.565 1.00 0.18 C ATOM 714 CG ASP A 50 9.220 -19.070 2.011 1.00 0.21 C ATOM 715 OD1 ASP A 50 8.638 -19.318 3.089 1.00 1.05 O ATOM 716 OD2 ASP A 50 9.717 -19.954 1.283 1.00 1.15 O ATOM 0 H ASP A 50 6.911 -17.860 1.125 1.00 0.16 H new ATOM 0 HA ASP A 50 8.295 -16.901 3.313 1.00 0.17 H new ATOM 0 HB2 ASP A 50 9.203 -17.572 0.483 1.00 0.18 H new ATOM 0 HB3 ASP A 50 10.324 -17.251 1.791 1.00 0.18 H new ATOM 721 N CYS A 51 8.459 -14.827 0.747 1.00 0.14 N ATOM 722 CA CYS A 51 8.758 -13.452 0.366 1.00 0.12 C ATOM 723 C CYS A 51 7.812 -12.456 1.031 1.00 0.11 C ATOM 724 O CYS A 51 8.156 -11.287 1.201 1.00 0.11 O ATOM 725 CB CYS A 51 8.700 -13.303 -1.154 1.00 0.13 C ATOM 726 SG CYS A 51 10.292 -13.561 -1.972 1.00 0.14 S ATOM 0 H CYS A 51 8.109 -15.408 -0.015 1.00 0.14 H new ATOM 0 HA CYS A 51 9.766 -13.226 0.714 1.00 0.12 H new ATOM 0 HB2 CYS A 51 7.977 -14.015 -1.553 1.00 0.13 H new ATOM 0 HB3 CYS A 51 8.333 -12.306 -1.399 1.00 0.13 H new ATOM 0 HG CYS A 51 11.222 -12.929 -1.320 1.00 0.14 H new ATOM 732 N SER A 52 6.625 -12.917 1.409 1.00 0.12 N ATOM 733 CA SER A 52 5.648 -12.050 2.058 1.00 0.11 C ATOM 734 C SER A 52 5.391 -12.507 3.490 1.00 0.12 C ATOM 735 O SER A 52 4.248 -12.584 3.940 1.00 0.12 O ATOM 736 CB SER A 52 4.344 -12.023 1.258 1.00 0.12 C ATOM 737 OG SER A 52 3.609 -13.221 1.433 1.00 0.15 O ATOM 0 H SER A 52 6.317 -13.881 1.278 1.00 0.12 H new ATOM 0 HA SER A 52 6.053 -11.039 2.091 1.00 0.11 H new ATOM 0 HB2 SER A 52 3.739 -11.173 1.573 1.00 0.12 H new ATOM 0 HB3 SER A 52 4.566 -11.881 0.200 1.00 0.12 H new ATOM 0 HG SER A 52 4.065 -13.955 0.971 1.00 0.15 H new ATOM 743 N ARG A 53 6.475 -12.801 4.199 1.00 0.12 N ATOM 744 CA ARG A 53 6.404 -13.246 5.588 1.00 0.12 C ATOM 745 C ARG A 53 6.648 -12.076 6.548 1.00 0.11 C ATOM 746 O ARG A 53 6.215 -12.104 7.700 1.00 0.11 O ATOM 747 CB ARG A 53 7.446 -14.344 5.836 1.00 0.14 C ATOM 748 CG ARG A 53 6.874 -15.754 5.886 1.00 0.19 C ATOM 749 CD ARG A 53 7.885 -16.736 6.468 1.00 0.74 C ATOM 750 NE ARG A 53 7.917 -18.006 5.740 1.00 1.27 N ATOM 751 CZ ARG A 53 7.177 -19.072 6.051 1.00 1.71 C ATOM 752 NH1 ARG A 53 6.285 -19.017 7.034 1.00 2.12 N ATOM 753 NH2 ARG A 53 7.321 -20.196 5.362 1.00 2.44 N ATOM 0 H ARG A 53 7.424 -12.738 3.830 1.00 0.12 H new ATOM 0 HA ARG A 53 5.405 -13.642 5.772 1.00 0.12 H new ATOM 0 HB2 ARG A 53 8.199 -14.298 5.049 1.00 0.14 H new ATOM 0 HB3 ARG A 53 7.956 -14.138 6.777 1.00 0.14 H new ATOM 0 HG2 ARG A 53 5.967 -15.761 6.490 1.00 0.19 H new ATOM 0 HG3 ARG A 53 6.591 -16.071 4.882 1.00 0.19 H new ATOM 0 HD2 ARG A 53 8.877 -16.285 6.449 1.00 0.74 H new ATOM 0 HD3 ARG A 53 7.641 -16.926 7.513 1.00 0.74 H new ATOM 0 HE ARG A 53 8.547 -18.081 4.942 1.00 1.27 H new ATOM 0 HH11 ARG A 53 6.159 -18.153 7.561 1.00 2.12 H new ATOM 0 HH12 ARG A 53 5.726 -19.839 7.262 1.00 2.12 H new ATOM 0 HH21 ARG A 53 7.995 -20.243 4.598 1.00 2.44 H new ATOM 0 HH22 ARG A 53 6.758 -21.013 5.596 1.00 2.44 H new ATOM 767 N HIS A 54 7.365 -11.060 6.068 1.00 0.10 N ATOM 768 CA HIS A 54 7.695 -9.892 6.879 1.00 0.10 C ATOM 769 C HIS A 54 6.493 -8.975 7.090 1.00 0.09 C ATOM 770 O HIS A 54 5.452 -9.126 6.449 1.00 0.10 O ATOM 771 CB HIS A 54 8.825 -9.104 6.212 1.00 0.11 C ATOM 772 CG HIS A 54 10.135 -9.830 6.201 1.00 0.16 C ATOM 773 ND1 HIS A 54 10.949 -9.936 7.310 1.00 0.62 N ATOM 774 CD2 HIS A 54 10.774 -10.490 5.205 1.00 0.43 C ATOM 775 CE1 HIS A 54 12.030 -10.627 6.996 1.00 0.53 C ATOM 776 NE2 HIS A 54 11.948 -10.976 5.726 1.00 0.28 N ATOM 0 H HIS A 54 7.729 -11.024 5.116 1.00 0.10 H new ATOM 0 HA HIS A 54 8.011 -10.254 7.858 1.00 0.10 H new ATOM 0 HB2 HIS A 54 8.539 -8.872 5.186 1.00 0.11 H new ATOM 0 HB3 HIS A 54 8.950 -8.154 6.731 1.00 0.11 H new ATOM 0 HD2 HIS A 54 10.425 -10.611 4.190 1.00 0.43 H new ATOM 0 HE1 HIS A 54 12.843 -10.866 7.665 1.00 0.53 H new ATOM 0 HE2 HIS A 54 12.644 -11.519 5.214 1.00 0.28 H new ATOM 785 N ARG A 55 6.667 -8.010 7.989 1.00 0.09 N ATOM 786 CA ARG A 55 5.631 -7.031 8.304 1.00 0.10 C ATOM 787 C ARG A 55 6.273 -5.684 8.626 1.00 0.09 C ATOM 788 O ARG A 55 7.294 -5.626 9.312 1.00 0.09 O ATOM 789 CB ARG A 55 4.785 -7.480 9.501 1.00 0.12 C ATOM 790 CG ARG A 55 4.096 -8.824 9.332 1.00 0.20 C ATOM 791 CD ARG A 55 2.907 -8.942 10.276 1.00 0.23 C ATOM 792 NE ARG A 55 2.286 -10.269 10.235 1.00 1.29 N ATOM 793 CZ ARG A 55 2.397 -11.198 11.192 1.00 1.97 C ATOM 794 NH1 ARG A 55 3.163 -11.009 12.263 1.00 2.76 N ATOM 795 NH2 ARG A 55 1.741 -12.345 11.063 1.00 2.47 N ATOM 0 H ARG A 55 7.529 -7.885 8.519 1.00 0.09 H new ATOM 0 HA ARG A 55 4.982 -6.940 7.433 1.00 0.10 H new ATOM 0 HB2 ARG A 55 5.425 -7.525 10.382 1.00 0.12 H new ATOM 0 HB3 ARG A 55 4.027 -6.722 9.696 1.00 0.12 H new ATOM 0 HG2 ARG A 55 3.761 -8.939 8.301 1.00 0.20 H new ATOM 0 HG3 ARG A 55 4.804 -9.629 9.529 1.00 0.20 H new ATOM 0 HD2 ARG A 55 3.233 -8.729 11.294 1.00 0.23 H new ATOM 0 HD3 ARG A 55 2.164 -8.189 10.015 1.00 0.23 H new ATOM 0 HE ARG A 55 1.727 -10.502 9.415 1.00 1.29 H new ATOM 0 HH11 ARG A 55 3.684 -10.139 12.370 1.00 2.76 H new ATOM 0 HH12 ARG A 55 3.229 -11.734 12.977 1.00 2.76 H new ATOM 0 HH21 ARG A 55 1.160 -12.511 10.241 1.00 2.47 H new ATOM 0 HH22 ARG A 55 1.818 -13.061 11.786 1.00 2.47 H new ATOM 809 N ALA A 56 5.676 -4.603 8.138 1.00 0.08 N ATOM 810 CA ALA A 56 6.203 -3.266 8.389 1.00 0.08 C ATOM 811 C ALA A 56 5.159 -2.195 8.097 1.00 0.07 C ATOM 812 O ALA A 56 4.451 -2.261 7.092 1.00 0.07 O ATOM 813 CB ALA A 56 7.451 -3.026 7.553 1.00 0.09 C ATOM 0 H ALA A 56 4.830 -4.625 7.568 1.00 0.08 H new ATOM 0 HA ALA A 56 6.464 -3.201 9.445 1.00 0.08 H new ATOM 0 HB1 ALA A 56 7.834 -2.025 7.750 1.00 0.09 H new ATOM 0 HB2 ALA A 56 8.211 -3.763 7.814 1.00 0.09 H new ATOM 0 HB3 ALA A 56 7.204 -3.118 6.495 1.00 0.09 H new ATOM 819 N ALA A 57 5.077 -1.199 8.975 1.00 0.07 N ATOM 820 CA ALA A 57 4.127 -0.108 8.798 1.00 0.08 C ATOM 821 C ALA A 57 4.559 0.785 7.643 1.00 0.11 C ATOM 822 O ALA A 57 5.752 0.925 7.370 1.00 0.19 O ATOM 823 CB ALA A 57 3.993 0.697 10.086 1.00 0.11 C ATOM 0 H ALA A 57 5.655 -1.126 9.812 1.00 0.07 H new ATOM 0 HA ALA A 57 3.151 -0.529 8.559 1.00 0.08 H new ATOM 0 HB1 ALA A 57 3.280 1.508 9.936 1.00 0.11 H new ATOM 0 HB2 ALA A 57 3.640 0.047 10.886 1.00 0.11 H new ATOM 0 HB3 ALA A 57 4.963 1.113 10.358 1.00 0.11 H new ATOM 829 N ILE A 58 3.591 1.380 6.958 1.00 0.08 N ATOM 830 CA ILE A 58 3.890 2.247 5.822 1.00 0.11 C ATOM 831 C ILE A 58 3.229 3.618 5.982 1.00 0.10 C ATOM 832 O ILE A 58 2.215 3.901 5.346 1.00 0.09 O ATOM 833 CB ILE A 58 3.446 1.620 4.478 1.00 0.14 C ATOM 834 CG1 ILE A 58 3.605 0.090 4.499 1.00 0.18 C ATOM 835 CG2 ILE A 58 4.252 2.228 3.347 1.00 0.20 C ATOM 836 CD1 ILE A 58 3.047 -0.603 3.273 1.00 0.16 C ATOM 0 H ILE A 58 2.597 1.280 7.166 1.00 0.08 H new ATOM 0 HA ILE A 58 4.973 2.368 5.805 1.00 0.11 H new ATOM 0 HB ILE A 58 2.389 1.836 4.322 1.00 0.14 H new ATOM 0 HG12 ILE A 58 4.663 -0.154 4.592 1.00 0.18 H new ATOM 0 HG13 ILE A 58 3.108 -0.305 5.385 1.00 0.18 H new ATOM 0 HG21 ILE A 58 3.940 1.787 2.400 1.00 0.20 H new ATOM 0 HG22 ILE A 58 4.084 3.305 3.319 1.00 0.20 H new ATOM 0 HG23 ILE A 58 5.312 2.030 3.508 1.00 0.20 H new ATOM 0 HD11 ILE A 58 3.197 -1.679 3.363 1.00 0.16 H new ATOM 0 HD12 ILE A 58 1.981 -0.391 3.189 1.00 0.16 H new ATOM 0 HD13 ILE A 58 3.561 -0.238 2.383 1.00 0.16 H new ATOM 848 N PRO A 59 3.795 4.495 6.839 1.00 0.15 N ATOM 849 CA PRO A 59 3.245 5.837 7.069 1.00 0.17 C ATOM 850 C PRO A 59 3.240 6.691 5.806 1.00 0.17 C ATOM 851 O PRO A 59 2.423 7.600 5.665 1.00 0.18 O ATOM 852 CB PRO A 59 4.183 6.442 8.121 1.00 0.22 C ATOM 853 CG PRO A 59 5.437 5.645 8.025 1.00 0.36 C ATOM 854 CD PRO A 59 5.008 4.258 7.644 1.00 0.20 C ATOM 0 HA PRO A 59 2.203 5.794 7.386 1.00 0.17 H new ATOM 0 HB2 PRO A 59 4.370 7.497 7.922 1.00 0.22 H new ATOM 0 HB3 PRO A 59 3.750 6.377 9.119 1.00 0.22 H new ATOM 0 HG2 PRO A 59 6.112 6.065 7.279 1.00 0.36 H new ATOM 0 HG3 PRO A 59 5.973 5.642 8.974 1.00 0.36 H new ATOM 0 HD2 PRO A 59 5.778 3.741 7.071 1.00 0.20 H new ATOM 0 HD3 PRO A 59 4.797 3.646 8.521 1.00 0.20 H new ATOM 862 N MET A 60 4.155 6.395 4.888 1.00 0.17 N ATOM 863 CA MET A 60 4.248 7.140 3.638 1.00 0.17 C ATOM 864 C MET A 60 3.077 6.803 2.719 1.00 0.13 C ATOM 865 O MET A 60 2.634 7.640 1.931 1.00 0.14 O ATOM 866 CB MET A 60 5.567 6.835 2.925 1.00 0.22 C ATOM 867 CG MET A 60 6.798 7.087 3.781 1.00 0.31 C ATOM 868 SD MET A 60 8.328 6.619 2.949 1.00 1.05 S ATOM 869 CE MET A 60 8.679 8.106 2.014 1.00 1.96 C ATOM 0 H MET A 60 4.841 5.646 4.986 1.00 0.17 H new ATOM 0 HA MET A 60 4.213 8.203 3.879 1.00 0.17 H new ATOM 0 HB2 MET A 60 5.565 5.793 2.606 1.00 0.22 H new ATOM 0 HB3 MET A 60 5.632 7.444 2.023 1.00 0.22 H new ATOM 0 HG2 MET A 60 6.841 8.143 4.047 1.00 0.31 H new ATOM 0 HG3 MET A 60 6.709 6.528 4.712 1.00 0.31 H new ATOM 0 HE1 MET A 60 9.599 7.970 1.446 1.00 1.96 H new ATOM 0 HE2 MET A 60 7.856 8.308 1.329 1.00 1.96 H new ATOM 0 HE3 MET A 60 8.796 8.947 2.698 1.00 1.96 H new ATOM 879 N ARG A 61 2.582 5.574 2.821 1.00 0.14 N ATOM 880 CA ARG A 61 1.465 5.132 1.993 1.00 0.19 C ATOM 881 C ARG A 61 0.142 5.152 2.769 1.00 0.26 C ATOM 882 O ARG A 61 -0.813 4.473 2.394 1.00 0.47 O ATOM 883 CB ARG A 61 1.732 3.725 1.448 1.00 0.26 C ATOM 884 CG ARG A 61 3.119 3.554 0.842 1.00 0.27 C ATOM 885 CD ARG A 61 3.249 4.273 -0.489 1.00 0.84 C ATOM 886 NE ARG A 61 2.690 3.491 -1.588 1.00 0.68 N ATOM 887 CZ ARG A 61 2.814 3.817 -2.875 1.00 0.91 C ATOM 888 NH1 ARG A 61 3.497 4.898 -3.239 1.00 1.43 N ATOM 889 NH2 ARG A 61 2.259 3.053 -3.805 1.00 1.09 N ATOM 0 H ARG A 61 2.935 4.868 3.467 1.00 0.14 H new ATOM 0 HA ARG A 61 1.375 5.830 1.161 1.00 0.19 H new ATOM 0 HB2 ARG A 61 1.607 3.003 2.255 1.00 0.26 H new ATOM 0 HB3 ARG A 61 0.983 3.490 0.691 1.00 0.26 H new ATOM 0 HG2 ARG A 61 3.868 3.937 1.536 1.00 0.27 H new ATOM 0 HG3 ARG A 61 3.326 2.493 0.703 1.00 0.27 H new ATOM 0 HD2 ARG A 61 2.740 5.235 -0.433 1.00 0.84 H new ATOM 0 HD3 ARG A 61 4.300 4.480 -0.689 1.00 0.84 H new ATOM 0 HE ARG A 61 2.173 2.643 -1.357 1.00 0.68 H new ATOM 0 HH11 ARG A 61 3.933 5.488 -2.531 1.00 1.43 H new ATOM 0 HH12 ARG A 61 3.585 5.137 -4.227 1.00 1.43 H new ATOM 0 HH21 ARG A 61 1.739 2.218 -3.535 1.00 1.09 H new ATOM 0 HH22 ARG A 61 2.352 3.300 -4.790 1.00 1.09 H new ATOM 903 N GLY A 62 0.084 5.939 3.841 1.00 0.20 N ATOM 904 CA GLY A 62 -1.137 6.032 4.629 1.00 0.30 C ATOM 905 C GLY A 62 -1.377 4.817 5.510 1.00 0.32 C ATOM 906 O GLY A 62 -2.519 4.519 5.863 1.00 0.52 O ATOM 0 H GLY A 62 0.857 6.513 4.178 1.00 0.20 H new ATOM 0 HA2 GLY A 62 -1.090 6.923 5.255 1.00 0.30 H new ATOM 0 HA3 GLY A 62 -1.986 6.159 3.957 1.00 0.30 H new ATOM 910 N ILE A 63 -0.307 4.119 5.867 1.00 0.14 N ATOM 911 CA ILE A 63 -0.406 2.934 6.713 1.00 0.15 C ATOM 912 C ILE A 63 0.446 3.097 7.972 1.00 0.15 C ATOM 913 O ILE A 63 1.616 2.715 7.995 1.00 0.13 O ATOM 914 CB ILE A 63 0.039 1.671 5.944 1.00 0.13 C ATOM 915 CG1 ILE A 63 -0.763 1.535 4.648 1.00 0.16 C ATOM 916 CG2 ILE A 63 -0.114 0.421 6.799 1.00 0.13 C ATOM 917 CD1 ILE A 63 -0.098 0.658 3.611 1.00 0.17 C ATOM 0 H ILE A 63 0.644 4.353 5.583 1.00 0.14 H new ATOM 0 HA ILE A 63 -1.450 2.819 7.004 1.00 0.15 H new ATOM 0 HB ILE A 63 1.095 1.778 5.698 1.00 0.13 H new ATOM 0 HG12 ILE A 63 -1.746 1.126 4.881 1.00 0.16 H new ATOM 0 HG13 ILE A 63 -0.923 2.526 4.224 1.00 0.16 H new ATOM 0 HG21 ILE A 63 0.207 -0.451 6.229 1.00 0.13 H new ATOM 0 HG22 ILE A 63 0.500 0.516 7.695 1.00 0.13 H new ATOM 0 HG23 ILE A 63 -1.159 0.302 7.086 1.00 0.13 H new ATOM 0 HD11 ILE A 63 -0.724 0.609 2.720 1.00 0.17 H new ATOM 0 HD12 ILE A 63 0.873 1.077 3.349 1.00 0.17 H new ATOM 0 HD13 ILE A 63 0.037 -0.345 4.015 1.00 0.17 H new ATOM 929 N THR A 64 -0.146 3.676 9.013 1.00 0.19 N ATOM 930 CA THR A 64 0.564 3.903 10.269 1.00 0.20 C ATOM 931 C THR A 64 0.707 2.620 11.093 1.00 0.20 C ATOM 932 O THR A 64 1.495 2.574 12.038 1.00 0.20 O ATOM 933 CB THR A 64 -0.161 4.966 11.096 1.00 0.25 C ATOM 934 OG1 THR A 64 -1.430 4.494 11.514 1.00 0.27 O ATOM 935 CG2 THR A 64 -0.377 6.264 10.349 1.00 0.26 C ATOM 0 H THR A 64 -1.114 3.996 9.012 1.00 0.19 H new ATOM 0 HA THR A 64 1.567 4.248 10.016 1.00 0.20 H new ATOM 0 HB THR A 64 0.490 5.162 11.948 1.00 0.25 H new ATOM 0 HG1 THR A 64 -1.315 3.851 12.244 1.00 0.27 H new ATOM 0 HG21 THR A 64 -0.896 6.973 10.994 1.00 0.26 H new ATOM 0 HG22 THR A 64 0.587 6.679 10.055 1.00 0.26 H new ATOM 0 HG23 THR A 64 -0.978 6.076 9.459 1.00 0.26 H new ATOM 943 N GLU A 65 -0.050 1.583 10.742 1.00 0.19 N ATOM 944 CA GLU A 65 0.016 0.319 11.467 1.00 0.19 C ATOM 945 C GLU A 65 0.851 -0.706 10.701 1.00 0.16 C ATOM 946 O GLU A 65 0.870 -0.698 9.473 1.00 0.18 O ATOM 947 CB GLU A 65 -1.391 -0.232 11.702 1.00 0.21 C ATOM 948 CG GLU A 65 -2.351 0.782 12.300 1.00 0.41 C ATOM 949 CD GLU A 65 -1.815 1.416 13.568 1.00 1.26 C ATOM 950 OE1 GLU A 65 -0.975 2.335 13.464 1.00 2.00 O ATOM 951 OE2 GLU A 65 -2.235 0.994 14.666 1.00 2.02 O ATOM 0 H GLU A 65 -0.711 1.593 9.966 1.00 0.19 H new ATOM 0 HA GLU A 65 0.493 0.506 12.429 1.00 0.19 H new ATOM 0 HB2 GLU A 65 -1.796 -0.587 10.754 1.00 0.21 H new ATOM 0 HB3 GLU A 65 -1.328 -1.095 12.365 1.00 0.21 H new ATOM 0 HG2 GLU A 65 -2.553 1.562 11.566 1.00 0.41 H new ATOM 0 HG3 GLU A 65 -3.301 0.294 12.516 1.00 0.41 H new ATOM 958 N PRO A 66 1.555 -1.610 11.409 1.00 0.14 N ATOM 959 CA PRO A 66 2.384 -2.637 10.761 1.00 0.11 C ATOM 960 C PRO A 66 1.581 -3.491 9.787 1.00 0.11 C ATOM 961 O PRO A 66 0.608 -4.141 10.172 1.00 0.12 O ATOM 962 CB PRO A 66 2.877 -3.474 11.948 1.00 0.11 C ATOM 963 CG PRO A 66 2.875 -2.509 13.076 1.00 0.46 C ATOM 964 CD PRO A 66 1.617 -1.720 12.880 1.00 0.15 C ATOM 0 HA PRO A 66 3.187 -2.211 10.160 1.00 0.11 H new ATOM 0 HB2 PRO A 66 2.219 -4.321 12.143 1.00 0.11 H new ATOM 0 HB3 PRO A 66 3.873 -3.879 11.768 1.00 0.11 H new ATOM 0 HG2 PRO A 66 2.879 -3.021 14.038 1.00 0.46 H new ATOM 0 HG3 PRO A 66 3.756 -1.867 13.053 1.00 0.46 H new ATOM 0 HD2 PRO A 66 0.746 -2.232 13.289 1.00 0.15 H new ATOM 0 HD3 PRO A 66 1.668 -0.743 13.361 1.00 0.15 H new ATOM 972 N GLU A 67 1.990 -3.485 8.520 1.00 0.10 N ATOM 973 CA GLU A 67 1.299 -4.259 7.493 1.00 0.11 C ATOM 974 C GLU A 67 2.266 -5.176 6.756 1.00 0.10 C ATOM 975 O GLU A 67 3.482 -5.019 6.846 1.00 0.09 O ATOM 976 CB GLU A 67 0.594 -3.330 6.504 1.00 0.12 C ATOM 977 CG GLU A 67 -0.543 -2.535 7.126 1.00 0.15 C ATOM 978 CD GLU A 67 -1.559 -3.418 7.825 1.00 0.66 C ATOM 979 OE1 GLU A 67 -1.659 -4.609 7.462 1.00 1.46 O ATOM 980 OE2 GLU A 67 -2.251 -2.919 8.736 1.00 1.42 O ATOM 0 H GLU A 67 2.793 -2.955 8.182 1.00 0.10 H new ATOM 0 HA GLU A 67 0.550 -4.878 7.987 1.00 0.11 H new ATOM 0 HB2 GLU A 67 1.324 -2.638 6.084 1.00 0.12 H new ATOM 0 HB3 GLU A 67 0.203 -3.922 5.677 1.00 0.12 H new ATOM 0 HG2 GLU A 67 -0.134 -1.822 7.842 1.00 0.15 H new ATOM 0 HG3 GLU A 67 -1.043 -1.956 6.350 1.00 0.15 H new ATOM 987 N ARG A 68 1.712 -6.146 6.044 1.00 0.11 N ATOM 988 CA ARG A 68 2.513 -7.116 5.306 1.00 0.11 C ATOM 989 C ARG A 68 3.116 -6.529 4.034 1.00 0.11 C ATOM 990 O ARG A 68 2.451 -5.822 3.277 1.00 0.11 O ATOM 991 CB ARG A 68 1.669 -8.343 4.964 1.00 0.14 C ATOM 992 CG ARG A 68 0.479 -8.034 4.071 1.00 0.78 C ATOM 993 CD ARG A 68 -0.427 -9.244 3.911 1.00 0.77 C ATOM 994 NE ARG A 68 -1.531 -8.982 2.991 1.00 1.40 N ATOM 995 CZ ARG A 68 -2.663 -9.687 2.962 1.00 1.84 C ATOM 996 NH1 ARG A 68 -2.842 -10.714 3.787 1.00 2.42 N ATOM 997 NH2 ARG A 68 -3.617 -9.366 2.100 1.00 2.18 N ATOM 0 H ARG A 68 0.705 -6.284 5.960 1.00 0.11 H new ATOM 0 HA ARG A 68 3.341 -7.406 5.953 1.00 0.11 H new ATOM 0 HB2 ARG A 68 2.301 -9.082 4.471 1.00 0.14 H new ATOM 0 HB3 ARG A 68 1.311 -8.796 5.888 1.00 0.14 H new ATOM 0 HG2 ARG A 68 -0.090 -7.206 4.494 1.00 0.78 H new ATOM 0 HG3 ARG A 68 0.832 -7.711 3.092 1.00 0.78 H new ATOM 0 HD2 ARG A 68 0.157 -10.089 3.546 1.00 0.77 H new ATOM 0 HD3 ARG A 68 -0.826 -9.530 4.884 1.00 0.77 H new ATOM 0 HE ARG A 68 -1.430 -8.212 2.330 1.00 1.40 H new ATOM 0 HH11 ARG A 68 -2.110 -10.969 4.450 1.00 2.42 H new ATOM 0 HH12 ARG A 68 -3.711 -11.247 3.757 1.00 2.42 H new ATOM 0 HH21 ARG A 68 -3.484 -8.582 1.461 1.00 2.18 H new ATOM 0 HH22 ARG A 68 -4.484 -9.903 2.075 1.00 2.18 H new ATOM 1011 N VAL A 69 4.387 -6.850 3.812 1.00 0.10 N ATOM 1012 CA VAL A 69 5.128 -6.395 2.641 1.00 0.10 C ATOM 1013 C VAL A 69 6.086 -7.490 2.187 1.00 0.12 C ATOM 1014 O VAL A 69 6.060 -8.603 2.712 1.00 0.19 O ATOM 1015 CB VAL A 69 5.922 -5.105 2.938 1.00 0.10 C ATOM 1016 CG1 VAL A 69 4.977 -3.967 3.293 1.00 0.10 C ATOM 1017 CG2 VAL A 69 6.947 -5.341 4.044 1.00 0.11 C ATOM 0 H VAL A 69 4.934 -7.436 4.443 1.00 0.10 H new ATOM 0 HA VAL A 69 4.409 -6.175 1.852 1.00 0.10 H new ATOM 0 HB VAL A 69 6.467 -4.820 2.038 1.00 0.10 H new ATOM 0 HG11 VAL A 69 5.554 -3.066 3.499 1.00 0.10 H new ATOM 0 HG12 VAL A 69 4.301 -3.782 2.458 1.00 0.10 H new ATOM 0 HG13 VAL A 69 4.398 -4.237 4.176 1.00 0.10 H new ATOM 0 HG21 VAL A 69 7.494 -4.418 4.236 1.00 0.11 H new ATOM 0 HG22 VAL A 69 6.435 -5.655 4.954 1.00 0.11 H new ATOM 0 HG23 VAL A 69 7.645 -6.119 3.733 1.00 0.11 H new ATOM 1027 N CYS A 70 6.933 -7.173 1.221 1.00 0.11 N ATOM 1028 CA CYS A 70 7.896 -8.133 0.714 1.00 0.12 C ATOM 1029 C CYS A 70 9.271 -7.879 1.334 1.00 0.13 C ATOM 1030 O CYS A 70 9.370 -7.284 2.408 1.00 0.16 O ATOM 1031 CB CYS A 70 7.928 -8.074 -0.823 1.00 0.12 C ATOM 1032 SG CYS A 70 8.955 -6.771 -1.548 1.00 0.16 S ATOM 0 H CYS A 70 6.972 -6.257 0.773 1.00 0.11 H new ATOM 0 HA CYS A 70 7.598 -9.142 0.999 1.00 0.12 H new ATOM 0 HB2 CYS A 70 8.280 -9.036 -1.196 1.00 0.12 H new ATOM 0 HB3 CYS A 70 6.907 -7.947 -1.183 1.00 0.12 H new ATOM 0 HG CYS A 70 8.333 -5.633 -1.467 1.00 0.16 H new ATOM 1038 N ASP A 71 10.326 -8.328 0.667 1.00 0.11 N ATOM 1039 CA ASP A 71 11.674 -8.132 1.182 1.00 0.12 C ATOM 1040 C ASP A 71 12.205 -6.752 0.813 1.00 0.11 C ATOM 1041 O ASP A 71 12.693 -6.015 1.669 1.00 0.12 O ATOM 1042 CB ASP A 71 12.618 -9.212 0.650 1.00 0.13 C ATOM 1043 CG ASP A 71 12.305 -10.586 1.210 1.00 0.78 C ATOM 1044 OD1 ASP A 71 12.156 -10.704 2.444 1.00 1.41 O ATOM 1045 OD2 ASP A 71 12.211 -11.543 0.413 1.00 1.63 O ATOM 0 H ASP A 71 10.276 -8.825 -0.222 1.00 0.11 H new ATOM 0 HA ASP A 71 11.628 -8.207 2.268 1.00 0.12 H new ATOM 0 HB2 ASP A 71 12.553 -9.243 -0.438 1.00 0.13 H new ATOM 0 HB3 ASP A 71 13.645 -8.947 0.900 1.00 0.13 H new ATOM 1050 N ALA A 72 12.105 -6.405 -0.467 1.00 0.11 N ATOM 1051 CA ALA A 72 12.576 -5.111 -0.947 1.00 0.11 C ATOM 1052 C ALA A 72 11.888 -3.970 -0.204 1.00 0.11 C ATOM 1053 O ALA A 72 12.531 -3.215 0.516 1.00 0.11 O ATOM 1054 CB ALA A 72 12.343 -4.987 -2.447 1.00 0.12 C ATOM 0 H ALA A 72 11.702 -7.002 -1.189 1.00 0.11 H new ATOM 0 HA ALA A 72 13.646 -5.044 -0.752 1.00 0.11 H new ATOM 0 HB1 ALA A 72 12.699 -4.016 -2.792 1.00 0.12 H new ATOM 0 HB2 ALA A 72 12.885 -5.778 -2.966 1.00 0.12 H new ATOM 0 HB3 ALA A 72 11.278 -5.078 -2.658 1.00 0.12 H new ATOM 1060 N CYS A 73 10.578 -3.861 -0.388 1.00 0.11 N ATOM 1061 CA CYS A 73 9.780 -2.817 0.253 1.00 0.11 C ATOM 1062 C CYS A 73 10.036 -2.750 1.756 1.00 0.11 C ATOM 1063 O CYS A 73 10.142 -1.660 2.321 1.00 0.11 O ATOM 1064 CB CYS A 73 8.300 -3.046 -0.042 1.00 0.11 C ATOM 1065 SG CYS A 73 7.952 -3.106 -1.814 1.00 0.16 S ATOM 0 H CYS A 73 10.038 -4.490 -0.983 1.00 0.11 H new ATOM 0 HA CYS A 73 10.080 -1.855 -0.161 1.00 0.11 H new ATOM 0 HB2 CYS A 73 7.981 -3.980 0.420 1.00 0.11 H new ATOM 0 HB3 CYS A 73 7.714 -2.248 0.414 1.00 0.11 H new ATOM 0 HG CYS A 73 7.476 -1.960 -2.202 1.00 0.16 H new ATOM 1071 N TYR A 74 10.178 -3.909 2.400 1.00 0.11 N ATOM 1072 CA TYR A 74 10.470 -3.938 3.832 1.00 0.11 C ATOM 1073 C TYR A 74 11.786 -3.211 4.088 1.00 0.11 C ATOM 1074 O TYR A 74 11.954 -2.533 5.100 1.00 0.11 O ATOM 1075 CB TYR A 74 10.550 -5.378 4.348 1.00 0.11 C ATOM 1076 CG TYR A 74 10.915 -5.482 5.814 1.00 0.10 C ATOM 1077 CD1 TYR A 74 9.931 -5.342 6.820 1.00 0.26 C ATOM 1078 CD2 TYR A 74 12.251 -5.719 6.212 1.00 0.23 C ATOM 1079 CE1 TYR A 74 10.269 -5.437 8.182 1.00 0.27 C ATOM 1080 CE2 TYR A 74 12.596 -5.816 7.571 1.00 0.24 C ATOM 1081 CZ TYR A 74 11.602 -5.673 8.552 1.00 0.14 C ATOM 1082 OH TYR A 74 11.937 -5.767 9.884 1.00 0.17 O ATOM 0 H TYR A 74 10.097 -4.826 1.961 1.00 0.11 H new ATOM 0 HA TYR A 74 9.663 -3.438 4.368 1.00 0.11 H new ATOM 0 HB2 TYR A 74 9.589 -5.866 4.187 1.00 0.11 H new ATOM 0 HB3 TYR A 74 11.287 -5.925 3.760 1.00 0.11 H new ATOM 0 HD1 TYR A 74 8.905 -5.159 6.538 1.00 0.26 H new ATOM 0 HD2 TYR A 74 13.018 -5.827 5.460 1.00 0.23 H new ATOM 0 HE1 TYR A 74 9.507 -5.329 8.939 1.00 0.27 H new ATOM 0 HE2 TYR A 74 13.621 -6.000 7.859 1.00 0.24 H new ATOM 0 HH TYR A 74 12.899 -5.933 9.968 1.00 0.17 H new ATOM 1092 N LEU A 75 12.700 -3.336 3.127 1.00 0.11 N ATOM 1093 CA LEU A 75 13.988 -2.673 3.196 1.00 0.11 C ATOM 1094 C LEU A 75 13.836 -1.223 2.761 1.00 0.12 C ATOM 1095 O LEU A 75 14.365 -0.316 3.393 1.00 0.13 O ATOM 1096 CB LEU A 75 14.995 -3.390 2.298 1.00 0.13 C ATOM 1097 CG LEU A 75 15.817 -4.482 2.988 1.00 0.18 C ATOM 1098 CD1 LEU A 75 16.480 -5.386 1.960 1.00 0.17 C ATOM 1099 CD2 LEU A 75 16.860 -3.863 3.906 1.00 0.26 C ATOM 0 H LEU A 75 12.564 -3.897 2.286 1.00 0.11 H new ATOM 0 HA LEU A 75 14.354 -2.703 4.222 1.00 0.11 H new ATOM 0 HB2 LEU A 75 14.459 -3.835 1.460 1.00 0.13 H new ATOM 0 HB3 LEU A 75 15.679 -2.650 1.882 1.00 0.13 H new ATOM 0 HG LEU A 75 15.142 -5.089 3.592 1.00 0.18 H new ATOM 0 HD11 LEU A 75 17.059 -6.155 2.471 1.00 0.17 H new ATOM 0 HD12 LEU A 75 15.715 -5.858 1.343 1.00 0.17 H new ATOM 0 HD13 LEU A 75 17.142 -4.794 1.328 1.00 0.17 H new ATOM 0 HD21 LEU A 75 17.435 -4.653 4.388 1.00 0.26 H new ATOM 0 HD22 LEU A 75 17.530 -3.231 3.322 1.00 0.26 H new ATOM 0 HD23 LEU A 75 16.364 -3.260 4.666 1.00 0.26 H new ATOM 1111 N ALA A 76 13.090 -1.022 1.675 1.00 0.14 N ATOM 1112 CA ALA A 76 12.830 0.313 1.135 1.00 0.17 C ATOM 1113 C ALA A 76 12.303 1.241 2.222 1.00 0.16 C ATOM 1114 O ALA A 76 12.826 2.331 2.429 1.00 0.19 O ATOM 1115 CB ALA A 76 11.842 0.236 -0.022 1.00 0.19 C ATOM 0 H ALA A 76 12.651 -1.776 1.147 1.00 0.14 H new ATOM 0 HA ALA A 76 13.770 0.720 0.763 1.00 0.17 H new ATOM 0 HB1 ALA A 76 11.660 1.237 -0.412 1.00 0.19 H new ATOM 0 HB2 ALA A 76 12.255 -0.391 -0.812 1.00 0.19 H new ATOM 0 HB3 ALA A 76 10.903 -0.193 0.329 1.00 0.19 H new ATOM 1121 N LEU A 77 11.283 0.790 2.937 1.00 0.15 N ATOM 1122 CA LEU A 77 10.725 1.579 4.024 1.00 0.16 C ATOM 1123 C LEU A 77 11.778 1.733 5.108 1.00 0.19 C ATOM 1124 O LEU A 77 11.941 2.806 5.689 1.00 0.26 O ATOM 1125 CB LEU A 77 9.460 0.925 4.556 1.00 0.16 C ATOM 1126 CG LEU A 77 8.270 1.027 3.607 1.00 0.19 C ATOM 1127 CD1 LEU A 77 7.181 0.058 4.018 1.00 0.21 C ATOM 1128 CD2 LEU A 77 7.745 2.457 3.558 1.00 0.23 C ATOM 0 H LEU A 77 10.828 -0.110 2.786 1.00 0.15 H new ATOM 0 HA LEU A 77 10.447 2.570 3.664 1.00 0.16 H new ATOM 0 HB2 LEU A 77 9.663 -0.127 4.758 1.00 0.16 H new ATOM 0 HB3 LEU A 77 9.195 1.387 5.507 1.00 0.16 H new ATOM 0 HG LEU A 77 8.600 0.757 2.604 1.00 0.19 H new ATOM 0 HD11 LEU A 77 6.339 0.144 3.331 1.00 0.21 H new ATOM 0 HD12 LEU A 77 7.570 -0.960 3.990 1.00 0.21 H new ATOM 0 HD13 LEU A 77 6.849 0.292 5.029 1.00 0.21 H new ATOM 0 HD21 LEU A 77 6.896 2.510 2.876 1.00 0.23 H new ATOM 0 HD22 LEU A 77 7.429 2.763 4.555 1.00 0.23 H new ATOM 0 HD23 LEU A 77 8.534 3.122 3.208 1.00 0.23 H new