USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 455 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 20 GLN :FLIP amide:sc= 0.179 F(o=-4.4,f=0.58) USER MOD Set 1.2: A 83 HIS : no HD1:sc= 0.399 K(o=0.58,f=-9.9!) USER MOD Set 2.1: A 32 GLN : amide:sc= -2.95 K(o=-4.2,f=-8.1!) USER MOD Set 2.2: A 37 SER OG : rot 140:sc= -1.29 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.187 X(o=-0.19,f=-0.02) USER MOD Single : A 27 GLN : amide:sc= -8.66! C(o=-8.7!,f=-8.9!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 36:sc= 0.0479 USER MOD Single : A 40 SER OG : rot 130:sc= -2.09! USER MOD Single : A 42 SER OG : rot 180:sc= -0.0463 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot -54:sc= 0.346 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= -0.112 USER MOD Single : A 65 SER OG : rot -65:sc= 0.27 USER MOD Single : A 69 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= -1.31! USER MOD Single : A 79 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 277 N GLU A 19 96.692 -10.295 7.875 1.00 0.00 N ATOM 278 CA GLU A 19 97.395 -9.496 6.831 1.00 0.00 C ATOM 279 C GLU A 19 96.681 -8.162 6.610 1.00 0.00 C ATOM 280 O GLU A 19 97.302 -7.127 6.469 1.00 0.00 O ATOM 281 CB GLU A 19 97.333 -10.354 5.568 1.00 0.00 C ATOM 282 CG GLU A 19 98.250 -11.568 5.727 1.00 0.00 C ATOM 283 CD GLU A 19 99.608 -11.271 5.089 1.00 0.00 C ATOM 284 OE1 GLU A 19 99.646 -11.096 3.881 1.00 0.00 O ATOM 285 OE2 GLU A 19 100.585 -11.222 5.816 1.00 0.00 O ATOM 0 HA GLU A 19 98.421 -9.260 7.115 1.00 0.00 H new ATOM 0 HB2 GLU A 19 96.309 -10.680 5.388 1.00 0.00 H new ATOM 0 HB3 GLU A 19 97.637 -9.767 4.702 1.00 0.00 H new ATOM 0 HG2 GLU A 19 98.377 -11.805 6.783 1.00 0.00 H new ATOM 0 HG3 GLU A 19 97.799 -12.442 5.256 1.00 0.00 H new ATOM 292 N GLN A 20 95.378 -8.180 6.576 1.00 0.00 N ATOM 293 CA GLN A 20 94.620 -6.916 6.363 1.00 0.00 C ATOM 294 C GLN A 20 93.513 -6.772 7.411 1.00 0.00 C ATOM 295 O GLN A 20 93.048 -5.686 7.688 1.00 0.00 O ATOM 296 CB GLN A 20 94.022 -7.040 4.962 1.00 0.00 C ATOM 297 CG GLN A 20 92.885 -8.063 4.979 1.00 0.00 C ATOM 298 CD GLN A 20 92.175 -8.062 3.623 1.00 0.00 C ATOM 299 OE1 GLN A 20 90.906 -8.358 3.564 1.00 0.00 O flip ATOM 300 NE2 GLN A 20 92.783 -7.788 2.608 1.00 0.00 N flip ATOM 0 H GLN A 20 94.805 -9.016 6.687 1.00 0.00 H new ATOM 0 HA GLN A 20 95.257 -6.036 6.457 1.00 0.00 H new ATOM 0 HB2 GLN A 20 93.649 -6.072 4.628 1.00 0.00 H new ATOM 0 HB3 GLN A 20 94.791 -7.347 4.253 1.00 0.00 H new ATOM 0 HG2 GLN A 20 93.279 -9.056 5.194 1.00 0.00 H new ATOM 0 HG3 GLN A 20 92.177 -7.822 5.772 1.00 0.00 H new ATOM 0 HE21 GLN A 20 93.775 -7.557 2.655 1.00 0.00 H new ATOM 0 HE22 GLN A 20 92.301 -7.789 1.709 1.00 0.00 H new ATOM 309 N ARG A 21 93.089 -7.857 8.000 1.00 0.00 N ATOM 310 CA ARG A 21 92.018 -7.775 9.032 1.00 0.00 C ATOM 311 C ARG A 21 92.568 -7.113 10.294 1.00 0.00 C ATOM 312 O ARG A 21 91.871 -6.400 10.990 1.00 0.00 O ATOM 313 CB ARG A 21 91.628 -9.227 9.311 1.00 0.00 C ATOM 314 CG ARG A 21 90.148 -9.298 9.684 1.00 0.00 C ATOM 315 CD ARG A 21 89.330 -9.669 8.446 1.00 0.00 C ATOM 316 NE ARG A 21 89.441 -11.150 8.340 1.00 0.00 N ATOM 317 CZ ARG A 21 88.492 -11.913 8.811 1.00 0.00 C ATOM 318 NH1 ARG A 21 87.301 -11.878 8.276 1.00 0.00 N ATOM 319 NH2 ARG A 21 88.733 -12.711 9.815 1.00 0.00 N ATOM 0 H ARG A 21 93.438 -8.796 7.811 1.00 0.00 H new ATOM 0 HA ARG A 21 91.164 -7.183 8.705 1.00 0.00 H new ATOM 0 HB2 ARG A 21 91.822 -9.841 8.432 1.00 0.00 H new ATOM 0 HB3 ARG A 21 92.237 -9.628 10.121 1.00 0.00 H new ATOM 0 HG2 ARG A 21 89.995 -10.038 10.470 1.00 0.00 H new ATOM 0 HG3 ARG A 21 89.815 -8.339 10.080 1.00 0.00 H new ATOM 0 HD2 ARG A 21 88.291 -9.358 8.552 1.00 0.00 H new ATOM 0 HD3 ARG A 21 89.720 -9.179 7.554 1.00 0.00 H new ATOM 0 HE ARG A 21 90.260 -11.569 7.899 1.00 0.00 H new ATOM 0 HH11 ARG A 21 87.113 -11.255 7.491 1.00 0.00 H new ATOM 0 HH12 ARG A 21 86.559 -12.474 8.643 1.00 0.00 H new ATOM 0 HH21 ARG A 21 89.663 -12.739 10.232 1.00 0.00 H new ATOM 0 HH22 ARG A 21 87.991 -13.307 10.182 1.00 0.00 H new ATOM 333 N GLU A 22 93.818 -7.337 10.592 1.00 0.00 N ATOM 334 CA GLU A 22 94.417 -6.714 11.804 1.00 0.00 C ATOM 335 C GLU A 22 94.772 -5.254 11.515 1.00 0.00 C ATOM 336 O GLU A 22 94.727 -4.410 12.386 1.00 0.00 O ATOM 337 CB GLU A 22 95.677 -7.531 12.090 1.00 0.00 C ATOM 338 CG GLU A 22 95.328 -8.701 13.011 1.00 0.00 C ATOM 339 CD GLU A 22 96.405 -8.844 14.088 1.00 0.00 C ATOM 340 OE1 GLU A 22 97.447 -9.401 13.786 1.00 0.00 O ATOM 341 OE2 GLU A 22 96.168 -8.393 15.197 1.00 0.00 O ATOM 0 H GLU A 22 94.450 -7.925 10.048 1.00 0.00 H new ATOM 0 HA GLU A 22 93.735 -6.715 12.655 1.00 0.00 H new ATOM 0 HB2 GLU A 22 96.102 -7.903 11.157 1.00 0.00 H new ATOM 0 HB3 GLU A 22 96.434 -6.901 12.556 1.00 0.00 H new ATOM 0 HG2 GLU A 22 94.356 -8.535 13.474 1.00 0.00 H new ATOM 0 HG3 GLU A 22 95.252 -9.622 12.433 1.00 0.00 H new ATOM 348 N TYR A 23 95.123 -4.955 10.294 1.00 0.00 N ATOM 349 CA TYR A 23 95.478 -3.551 9.943 1.00 0.00 C ATOM 350 C TYR A 23 94.212 -2.743 9.652 1.00 0.00 C ATOM 351 O TYR A 23 94.210 -1.530 9.720 1.00 0.00 O ATOM 352 CB TYR A 23 96.345 -3.665 8.688 1.00 0.00 C ATOM 353 CG TYR A 23 96.930 -2.313 8.355 1.00 0.00 C ATOM 354 CD1 TYR A 23 97.489 -1.523 9.367 1.00 0.00 C ATOM 355 CD2 TYR A 23 96.913 -1.850 7.034 1.00 0.00 C ATOM 356 CE1 TYR A 23 98.031 -0.270 9.057 1.00 0.00 C ATOM 357 CE2 TYR A 23 97.457 -0.597 6.724 1.00 0.00 C ATOM 358 CZ TYR A 23 98.016 0.193 7.736 1.00 0.00 C ATOM 359 OH TYR A 23 98.552 1.428 7.432 1.00 0.00 O ATOM 0 H TYR A 23 95.179 -5.622 9.525 1.00 0.00 H new ATOM 0 HA TYR A 23 95.999 -3.041 10.753 1.00 0.00 H new ATOM 0 HB2 TYR A 23 97.144 -4.389 8.850 1.00 0.00 H new ATOM 0 HB3 TYR A 23 95.748 -4.030 7.853 1.00 0.00 H new ATOM 0 HD1 TYR A 23 97.502 -1.880 10.386 1.00 0.00 H new ATOM 0 HD2 TYR A 23 96.480 -2.459 6.254 1.00 0.00 H new ATOM 0 HE1 TYR A 23 98.461 0.340 9.838 1.00 0.00 H new ATOM 0 HE2 TYR A 23 97.445 -0.240 5.705 1.00 0.00 H new ATOM 0 HH TYR A 23 98.462 1.596 6.471 1.00 0.00 H new ATOM 369 N TYR A 24 93.131 -3.405 9.338 1.00 0.00 N ATOM 370 CA TYR A 24 91.867 -2.670 9.055 1.00 0.00 C ATOM 371 C TYR A 24 91.168 -2.341 10.374 1.00 0.00 C ATOM 372 O TYR A 24 90.636 -1.262 10.559 1.00 0.00 O ATOM 373 CB TYR A 24 91.018 -3.630 8.218 1.00 0.00 C ATOM 374 CG TYR A 24 91.358 -3.465 6.754 1.00 0.00 C ATOM 375 CD1 TYR A 24 91.519 -2.185 6.209 1.00 0.00 C ATOM 376 CD2 TYR A 24 91.510 -4.596 5.941 1.00 0.00 C ATOM 377 CE1 TYR A 24 91.832 -2.037 4.853 1.00 0.00 C ATOM 378 CE2 TYR A 24 91.823 -4.446 4.585 1.00 0.00 C ATOM 379 CZ TYR A 24 91.984 -3.166 4.041 1.00 0.00 C ATOM 380 OH TYR A 24 92.292 -3.019 2.703 1.00 0.00 O ATOM 0 H TYR A 24 93.070 -4.421 9.266 1.00 0.00 H new ATOM 0 HA TYR A 24 92.036 -1.730 8.530 1.00 0.00 H new ATOM 0 HB2 TYR A 24 91.200 -4.658 8.530 1.00 0.00 H new ATOM 0 HB3 TYR A 24 89.959 -3.430 8.380 1.00 0.00 H new ATOM 0 HD1 TYR A 24 91.402 -1.313 6.835 1.00 0.00 H new ATOM 0 HD2 TYR A 24 91.386 -5.583 6.361 1.00 0.00 H new ATOM 0 HE1 TYR A 24 91.956 -1.050 4.433 1.00 0.00 H new ATOM 0 HE2 TYR A 24 91.940 -5.318 3.958 1.00 0.00 H new ATOM 0 HH TYR A 24 92.363 -3.902 2.285 1.00 0.00 H new ATOM 390 N VAL A 25 91.176 -3.261 11.299 1.00 0.00 N ATOM 391 CA VAL A 25 90.527 -3.003 12.611 1.00 0.00 C ATOM 392 C VAL A 25 91.340 -1.964 13.387 1.00 0.00 C ATOM 393 O VAL A 25 90.825 -1.265 14.236 1.00 0.00 O ATOM 394 CB VAL A 25 90.544 -4.350 13.335 1.00 0.00 C ATOM 395 CG1 VAL A 25 89.853 -4.212 14.692 1.00 0.00 C ATOM 396 CG2 VAL A 25 89.804 -5.389 12.490 1.00 0.00 C ATOM 0 H VAL A 25 91.605 -4.181 11.201 1.00 0.00 H new ATOM 0 HA VAL A 25 89.514 -2.614 12.510 1.00 0.00 H new ATOM 0 HB VAL A 25 91.576 -4.668 13.486 1.00 0.00 H new ATOM 0 HG11 VAL A 25 89.866 -5.173 15.206 1.00 0.00 H new ATOM 0 HG12 VAL A 25 90.379 -3.471 15.294 1.00 0.00 H new ATOM 0 HG13 VAL A 25 88.821 -3.894 14.544 1.00 0.00 H new ATOM 0 HG21 VAL A 25 89.815 -6.350 13.004 1.00 0.00 H new ATOM 0 HG22 VAL A 25 88.773 -5.069 12.340 1.00 0.00 H new ATOM 0 HG23 VAL A 25 90.297 -5.489 11.523 1.00 0.00 H new ATOM 406 N ASN A 26 92.609 -1.853 13.092 1.00 0.00 N ATOM 407 CA ASN A 26 93.456 -0.856 13.805 1.00 0.00 C ATOM 408 C ASN A 26 92.930 0.558 13.548 1.00 0.00 C ATOM 409 O ASN A 26 93.152 1.465 14.327 1.00 0.00 O ATOM 410 CB ASN A 26 94.854 -1.027 13.210 1.00 0.00 C ATOM 411 CG ASN A 26 95.819 -1.506 14.296 1.00 0.00 C ATOM 412 OD1 ASN A 26 96.931 -1.026 14.392 1.00 0.00 O ATOM 413 ND2 ASN A 26 95.437 -2.438 15.125 1.00 0.00 N ATOM 0 H ASN A 26 93.094 -2.410 12.388 1.00 0.00 H new ATOM 0 HA ASN A 26 93.454 -1.005 14.885 1.00 0.00 H new ATOM 0 HB2 ASN A 26 94.826 -1.746 12.391 1.00 0.00 H new ATOM 0 HB3 ASN A 26 95.201 -0.082 12.793 1.00 0.00 H new ATOM 0 HD21 ASN A 26 96.072 -2.764 15.854 1.00 0.00 H new ATOM 0 HD22 ASN A 26 94.503 -2.841 15.044 1.00 0.00 H new ATOM 420 N GLN A 27 92.229 0.752 12.465 1.00 0.00 N ATOM 421 CA GLN A 27 91.683 2.101 12.159 1.00 0.00 C ATOM 422 C GLN A 27 90.302 2.252 12.809 1.00 0.00 C ATOM 423 O GLN A 27 90.024 3.223 13.483 1.00 0.00 O ATOM 424 CB GLN A 27 91.601 2.140 10.624 1.00 0.00 C ATOM 425 CG GLN A 27 90.385 2.951 10.170 1.00 0.00 C ATOM 426 CD GLN A 27 90.563 4.414 10.578 1.00 0.00 C ATOM 427 OE1 GLN A 27 90.025 4.849 11.576 1.00 0.00 O ATOM 428 NE2 GLN A 27 91.302 5.198 9.840 1.00 0.00 N ATOM 0 H GLN A 27 92.011 0.031 11.777 1.00 0.00 H new ATOM 0 HA GLN A 27 92.294 2.917 12.543 1.00 0.00 H new ATOM 0 HB2 GLN A 27 92.511 2.580 10.217 1.00 0.00 H new ATOM 0 HB3 GLN A 27 91.535 1.125 10.232 1.00 0.00 H new ATOM 0 HG2 GLN A 27 90.268 2.876 9.089 1.00 0.00 H new ATOM 0 HG3 GLN A 27 89.477 2.546 10.617 1.00 0.00 H new ATOM 0 HE21 GLN A 27 91.754 4.833 9.002 1.00 0.00 H new ATOM 0 HE22 GLN A 27 91.427 6.176 10.102 1.00 0.00 H new ATOM 437 N PHE A 28 89.441 1.293 12.611 1.00 0.00 N ATOM 438 CA PHE A 28 88.082 1.374 13.219 1.00 0.00 C ATOM 439 C PHE A 28 88.192 1.301 14.745 1.00 0.00 C ATOM 440 O PHE A 28 87.261 1.614 15.461 1.00 0.00 O ATOM 441 CB PHE A 28 87.334 0.160 12.656 1.00 0.00 C ATOM 442 CG PHE A 28 86.067 -0.088 13.442 1.00 0.00 C ATOM 443 CD1 PHE A 28 86.133 -0.581 14.752 1.00 0.00 C ATOM 444 CD2 PHE A 28 84.822 0.168 12.855 1.00 0.00 C ATOM 445 CE1 PHE A 28 84.957 -0.817 15.472 1.00 0.00 C ATOM 446 CE2 PHE A 28 83.646 -0.067 13.575 1.00 0.00 C ATOM 447 CZ PHE A 28 83.712 -0.560 14.884 1.00 0.00 C ATOM 0 H PHE A 28 89.619 0.457 12.055 1.00 0.00 H new ATOM 0 HA PHE A 28 87.566 2.306 12.988 1.00 0.00 H new ATOM 0 HB2 PHE A 28 87.092 0.328 11.607 1.00 0.00 H new ATOM 0 HB3 PHE A 28 87.974 -0.721 12.698 1.00 0.00 H new ATOM 0 HD1 PHE A 28 87.093 -0.779 15.206 1.00 0.00 H new ATOM 0 HD2 PHE A 28 84.770 0.547 11.845 1.00 0.00 H new ATOM 0 HE1 PHE A 28 85.009 -1.197 16.481 1.00 0.00 H new ATOM 0 HE2 PHE A 28 82.686 0.132 13.121 1.00 0.00 H new ATOM 0 HZ PHE A 28 82.804 -0.742 15.440 1.00 0.00 H new ATOM 457 N ARG A 29 89.327 0.893 15.248 1.00 0.00 N ATOM 458 CA ARG A 29 89.501 0.804 16.727 1.00 0.00 C ATOM 459 C ARG A 29 89.619 2.208 17.327 1.00 0.00 C ATOM 460 O ARG A 29 88.994 2.521 18.322 1.00 0.00 O ATOM 461 CB ARG A 29 90.799 0.023 16.930 1.00 0.00 C ATOM 462 CG ARG A 29 90.903 -0.433 18.386 1.00 0.00 C ATOM 463 CD ARG A 29 92.376 -0.588 18.769 1.00 0.00 C ATOM 464 NE ARG A 29 92.407 -1.723 19.733 1.00 0.00 N ATOM 465 CZ ARG A 29 93.306 -1.750 20.679 1.00 0.00 C ATOM 466 NH1 ARG A 29 93.281 -0.854 21.627 1.00 0.00 N ATOM 467 NH2 ARG A 29 94.230 -2.671 20.675 1.00 0.00 N ATOM 0 H ARG A 29 90.141 0.618 14.698 1.00 0.00 H new ATOM 0 HA ARG A 29 88.656 0.318 17.214 1.00 0.00 H new ATOM 0 HB2 ARG A 29 90.823 -0.841 16.266 1.00 0.00 H new ATOM 0 HB3 ARG A 29 91.655 0.647 16.672 1.00 0.00 H new ATOM 0 HG2 ARG A 29 90.421 0.293 19.041 1.00 0.00 H new ATOM 0 HG3 ARG A 29 90.380 -1.380 18.520 1.00 0.00 H new ATOM 0 HD2 ARG A 29 92.991 -0.797 17.894 1.00 0.00 H new ATOM 0 HD3 ARG A 29 92.764 0.325 19.221 1.00 0.00 H new ATOM 0 HE ARG A 29 91.726 -2.479 19.654 1.00 0.00 H new ATOM 0 HH11 ARG A 29 92.559 -0.133 21.629 1.00 0.00 H new ATOM 0 HH12 ARG A 29 93.983 -0.874 22.367 1.00 0.00 H new ATOM 0 HH21 ARG A 29 94.250 -3.370 19.933 1.00 0.00 H new ATOM 0 HH22 ARG A 29 94.932 -2.692 21.414 1.00 0.00 H new ATOM 481 N SER A 30 90.411 3.056 16.731 1.00 0.00 N ATOM 482 CA SER A 30 90.560 4.438 17.271 1.00 0.00 C ATOM 483 C SER A 30 89.180 5.028 17.567 1.00 0.00 C ATOM 484 O SER A 30 89.019 5.847 18.450 1.00 0.00 O ATOM 485 CB SER A 30 91.255 5.226 16.161 1.00 0.00 C ATOM 486 OG SER A 30 90.787 6.569 16.177 1.00 0.00 O ATOM 0 H SER A 30 90.960 2.853 15.896 1.00 0.00 H new ATOM 0 HA SER A 30 91.129 4.465 18.201 1.00 0.00 H new ATOM 0 HB2 SER A 30 92.335 5.203 16.304 1.00 0.00 H new ATOM 0 HB3 SER A 30 91.052 4.769 15.192 1.00 0.00 H new ATOM 0 HG SER A 30 91.231 7.079 15.468 1.00 0.00 H new ATOM 492 N LEU A 31 88.185 4.613 16.835 1.00 0.00 N ATOM 493 CA LEU A 31 86.813 5.138 17.069 1.00 0.00 C ATOM 494 C LEU A 31 86.012 4.142 17.911 1.00 0.00 C ATOM 495 O LEU A 31 85.069 4.501 18.588 1.00 0.00 O ATOM 496 CB LEU A 31 86.204 5.280 15.673 1.00 0.00 C ATOM 497 CG LEU A 31 87.214 5.954 14.741 1.00 0.00 C ATOM 498 CD1 LEU A 31 87.583 4.997 13.604 1.00 0.00 C ATOM 499 CD2 LEU A 31 86.598 7.225 14.154 1.00 0.00 C ATOM 0 H LEU A 31 88.264 3.930 16.082 1.00 0.00 H new ATOM 0 HA LEU A 31 86.812 6.085 17.609 1.00 0.00 H new ATOM 0 HB2 LEU A 31 85.931 4.300 15.282 1.00 0.00 H new ATOM 0 HB3 LEU A 31 85.289 5.870 15.722 1.00 0.00 H new ATOM 0 HG LEU A 31 88.111 6.210 15.306 1.00 0.00 H new ATOM 0 HD11 LEU A 31 88.302 5.479 12.942 1.00 0.00 H new ATOM 0 HD12 LEU A 31 88.023 4.091 14.020 1.00 0.00 H new ATOM 0 HD13 LEU A 31 86.687 4.739 13.040 1.00 0.00 H new ATOM 0 HD21 LEU A 31 87.317 7.705 13.490 1.00 0.00 H new ATOM 0 HD22 LEU A 31 85.700 6.968 13.591 1.00 0.00 H new ATOM 0 HD23 LEU A 31 86.337 7.909 14.961 1.00 0.00 H new ATOM 511 N GLN A 32 86.388 2.892 17.878 1.00 0.00 N ATOM 512 CA GLN A 32 85.660 1.868 18.676 1.00 0.00 C ATOM 513 C GLN A 32 86.646 0.827 19.217 1.00 0.00 C ATOM 514 O GLN A 32 86.909 -0.172 18.577 1.00 0.00 O ATOM 515 CB GLN A 32 84.678 1.223 17.698 1.00 0.00 C ATOM 516 CG GLN A 32 83.267 1.746 17.975 1.00 0.00 C ATOM 517 CD GLN A 32 82.882 1.439 19.423 1.00 0.00 C ATOM 518 OE1 GLN A 32 83.413 0.527 20.025 1.00 0.00 O ATOM 519 NE2 GLN A 32 81.974 2.167 20.013 1.00 0.00 N ATOM 0 H GLN A 32 87.171 2.536 17.330 1.00 0.00 H new ATOM 0 HA GLN A 32 85.148 2.300 19.536 1.00 0.00 H new ATOM 0 HB2 GLN A 32 84.967 1.451 16.672 1.00 0.00 H new ATOM 0 HB3 GLN A 32 84.703 0.138 17.803 1.00 0.00 H new ATOM 0 HG2 GLN A 32 83.225 2.820 17.797 1.00 0.00 H new ATOM 0 HG3 GLN A 32 82.555 1.281 17.292 1.00 0.00 H new ATOM 0 HE21 GLN A 32 81.528 2.933 19.509 1.00 0.00 H new ATOM 0 HE22 GLN A 32 81.711 1.970 20.979 1.00 0.00 H new ATOM 528 N PRO A 33 87.160 1.106 20.383 1.00 0.00 N ATOM 529 CA PRO A 33 88.133 0.187 21.027 1.00 0.00 C ATOM 530 C PRO A 33 87.521 -1.202 21.216 1.00 0.00 C ATOM 531 O PRO A 33 88.214 -2.199 21.237 1.00 0.00 O ATOM 532 CB PRO A 33 88.421 0.837 22.381 1.00 0.00 C ATOM 533 CG PRO A 33 87.955 2.255 22.260 1.00 0.00 C ATOM 534 CD PRO A 33 86.888 2.289 21.200 1.00 0.00 C ATOM 0 HA PRO A 33 89.034 0.046 20.429 1.00 0.00 H new ATOM 0 HB2 PRO A 33 87.895 0.320 23.183 1.00 0.00 H new ATOM 0 HB3 PRO A 33 89.484 0.794 22.617 1.00 0.00 H new ATOM 0 HG2 PRO A 33 87.562 2.612 23.212 1.00 0.00 H new ATOM 0 HG3 PRO A 33 88.784 2.910 21.991 1.00 0.00 H new ATOM 0 HD2 PRO A 33 85.890 2.251 21.637 1.00 0.00 H new ATOM 0 HD3 PRO A 33 86.942 3.203 20.609 1.00 0.00 H new ATOM 542 N ASP A 34 86.226 -1.276 21.355 1.00 0.00 N ATOM 543 CA ASP A 34 85.573 -2.602 21.545 1.00 0.00 C ATOM 544 C ASP A 34 85.935 -3.541 20.390 1.00 0.00 C ATOM 545 O ASP A 34 85.960 -3.137 19.246 1.00 0.00 O ATOM 546 CB ASP A 34 84.073 -2.310 21.552 1.00 0.00 C ATOM 547 CG ASP A 34 83.635 -1.927 22.967 1.00 0.00 C ATOM 548 OD1 ASP A 34 84.251 -2.404 23.906 1.00 0.00 O ATOM 549 OD2 ASP A 34 82.692 -1.162 23.087 1.00 0.00 O ATOM 0 H ASP A 34 85.592 -0.477 21.345 1.00 0.00 H new ATOM 0 HA ASP A 34 85.895 -3.092 22.464 1.00 0.00 H new ATOM 0 HB2 ASP A 34 83.846 -1.501 20.858 1.00 0.00 H new ATOM 0 HB3 ASP A 34 83.520 -3.186 21.213 1.00 0.00 H new ATOM 554 N PRO A 35 86.206 -4.770 20.738 1.00 0.00 N ATOM 555 CA PRO A 35 86.573 -5.787 19.721 1.00 0.00 C ATOM 556 C PRO A 35 85.381 -6.080 18.807 1.00 0.00 C ATOM 557 O PRO A 35 85.532 -6.601 17.720 1.00 0.00 O ATOM 558 CB PRO A 35 86.942 -7.020 20.545 1.00 0.00 C ATOM 559 CG PRO A 35 86.320 -6.806 21.890 1.00 0.00 C ATOM 560 CD PRO A 35 86.195 -5.320 22.096 1.00 0.00 C ATOM 0 HA PRO A 35 87.386 -5.463 19.071 1.00 0.00 H new ATOM 0 HB2 PRO A 35 86.565 -7.930 20.079 1.00 0.00 H new ATOM 0 HB3 PRO A 35 88.024 -7.128 20.626 1.00 0.00 H new ATOM 0 HG2 PRO A 35 85.342 -7.284 21.941 1.00 0.00 H new ATOM 0 HG3 PRO A 35 86.934 -7.252 22.672 1.00 0.00 H new ATOM 0 HD2 PRO A 35 85.274 -5.066 22.622 1.00 0.00 H new ATOM 0 HD3 PRO A 35 87.020 -4.929 22.691 1.00 0.00 H new ATOM 568 N SER A 36 84.196 -5.748 19.240 1.00 0.00 N ATOM 569 CA SER A 36 82.994 -6.008 18.396 1.00 0.00 C ATOM 570 C SER A 36 81.927 -4.941 18.655 1.00 0.00 C ATOM 571 O SER A 36 80.977 -5.163 19.380 1.00 0.00 O ATOM 572 CB SER A 36 82.493 -7.382 18.835 1.00 0.00 C ATOM 573 OG SER A 36 82.942 -8.364 17.909 1.00 0.00 O ATOM 0 H SER A 36 84.007 -5.308 20.141 1.00 0.00 H new ATOM 0 HA SER A 36 83.222 -5.978 17.331 1.00 0.00 H new ATOM 0 HB2 SER A 36 82.860 -7.613 19.835 1.00 0.00 H new ATOM 0 HB3 SER A 36 81.404 -7.385 18.887 1.00 0.00 H new ATOM 0 HG SER A 36 83.836 -8.124 17.586 1.00 0.00 H new ATOM 579 N SER A 37 82.076 -3.783 18.072 1.00 0.00 N ATOM 580 CA SER A 37 81.069 -2.704 18.290 1.00 0.00 C ATOM 581 C SER A 37 80.768 -1.977 16.977 1.00 0.00 C ATOM 582 O SER A 37 81.304 -2.304 15.936 1.00 0.00 O ATOM 583 CB SER A 37 81.724 -1.752 19.290 1.00 0.00 C ATOM 584 OG SER A 37 80.925 -0.583 19.417 1.00 0.00 O ATOM 0 H SER A 37 82.850 -3.537 17.455 1.00 0.00 H new ATOM 0 HA SER A 37 80.120 -3.096 18.656 1.00 0.00 H new ATOM 0 HB2 SER A 37 81.831 -2.241 20.259 1.00 0.00 H new ATOM 0 HB3 SER A 37 82.727 -1.487 18.954 1.00 0.00 H new ATOM 0 HG SER A 37 80.897 -0.307 20.357 1.00 0.00 H new ATOM 590 N PHE A 38 79.915 -0.990 17.022 1.00 0.00 N ATOM 591 CA PHE A 38 79.574 -0.233 15.783 1.00 0.00 C ATOM 592 C PHE A 38 80.019 1.227 15.922 1.00 0.00 C ATOM 593 O PHE A 38 79.841 1.842 16.955 1.00 0.00 O ATOM 594 CB PHE A 38 78.050 -0.310 15.682 1.00 0.00 C ATOM 595 CG PHE A 38 77.433 0.470 16.817 1.00 0.00 C ATOM 596 CD1 PHE A 38 77.205 1.845 16.679 1.00 0.00 C ATOM 597 CD2 PHE A 38 77.086 -0.179 18.009 1.00 0.00 C ATOM 598 CE1 PHE A 38 76.633 2.569 17.730 1.00 0.00 C ATOM 599 CE2 PHE A 38 76.515 0.547 19.061 1.00 0.00 C ATOM 600 CZ PHE A 38 76.287 1.921 18.921 1.00 0.00 C ATOM 0 H PHE A 38 79.438 -0.674 17.866 1.00 0.00 H new ATOM 0 HA PHE A 38 80.067 -0.640 14.900 1.00 0.00 H new ATOM 0 HB2 PHE A 38 77.717 0.093 14.726 1.00 0.00 H new ATOM 0 HB3 PHE A 38 77.724 -1.349 15.721 1.00 0.00 H new ATOM 0 HD1 PHE A 38 77.471 2.347 15.760 1.00 0.00 H new ATOM 0 HD2 PHE A 38 77.259 -1.240 18.116 1.00 0.00 H new ATOM 0 HE1 PHE A 38 76.458 3.629 17.622 1.00 0.00 H new ATOM 0 HE2 PHE A 38 76.250 0.047 19.981 1.00 0.00 H new ATOM 0 HZ PHE A 38 75.844 2.481 19.732 1.00 0.00 H new ATOM 610 N ILE A 39 80.588 1.789 14.892 1.00 0.00 N ATOM 611 CA ILE A 39 81.033 3.211 14.971 1.00 0.00 C ATOM 612 C ILE A 39 79.904 4.134 14.503 1.00 0.00 C ATOM 613 O ILE A 39 78.988 3.713 13.830 1.00 0.00 O ATOM 614 CB ILE A 39 82.238 3.305 14.031 1.00 0.00 C ATOM 615 CG1 ILE A 39 83.477 2.756 14.740 1.00 0.00 C ATOM 616 CG2 ILE A 39 82.484 4.766 13.647 1.00 0.00 C ATOM 617 CD1 ILE A 39 84.674 2.812 13.790 1.00 0.00 C ATOM 0 H ILE A 39 80.764 1.327 14.000 1.00 0.00 H new ATOM 0 HA ILE A 39 81.292 3.513 15.986 1.00 0.00 H new ATOM 0 HB ILE A 39 82.038 2.723 13.131 1.00 0.00 H new ATOM 0 HG12 ILE A 39 83.684 3.339 15.638 1.00 0.00 H new ATOM 0 HG13 ILE A 39 83.301 1.729 15.060 1.00 0.00 H new ATOM 0 HG21 ILE A 39 83.343 4.827 12.978 1.00 0.00 H new ATOM 0 HG22 ILE A 39 81.603 5.163 13.143 1.00 0.00 H new ATOM 0 HG23 ILE A 39 82.682 5.350 14.546 1.00 0.00 H new ATOM 0 HD11 ILE A 39 85.558 2.421 14.295 1.00 0.00 H new ATOM 0 HD12 ILE A 39 84.465 2.210 12.906 1.00 0.00 H new ATOM 0 HD13 ILE A 39 84.854 3.845 13.492 1.00 0.00 H new ATOM 629 N SER A 40 79.959 5.388 14.858 1.00 0.00 N ATOM 630 CA SER A 40 78.882 6.326 14.430 1.00 0.00 C ATOM 631 C SER A 40 78.871 6.459 12.905 1.00 0.00 C ATOM 632 O SER A 40 79.554 5.742 12.203 1.00 0.00 O ATOM 633 CB SER A 40 79.233 7.661 15.088 1.00 0.00 C ATOM 634 OG SER A 40 79.154 8.700 14.121 1.00 0.00 O ATOM 0 H SER A 40 80.700 5.803 15.424 1.00 0.00 H new ATOM 0 HA SER A 40 77.891 5.979 14.723 1.00 0.00 H new ATOM 0 HB2 SER A 40 78.549 7.864 15.912 1.00 0.00 H new ATOM 0 HB3 SER A 40 80.237 7.618 15.510 1.00 0.00 H new ATOM 0 HG SER A 40 78.609 9.434 14.473 1.00 0.00 H new ATOM 640 N GLY A 41 78.094 7.372 12.391 1.00 0.00 N ATOM 641 CA GLY A 41 78.032 7.553 10.914 1.00 0.00 C ATOM 642 C GLY A 41 78.971 8.685 10.498 1.00 0.00 C ATOM 643 O GLY A 41 79.933 8.475 9.787 1.00 0.00 O ATOM 0 H GLY A 41 77.499 8.001 12.931 1.00 0.00 H new ATOM 0 HA2 GLY A 41 78.316 6.628 10.412 1.00 0.00 H new ATOM 0 HA3 GLY A 41 77.011 7.782 10.608 1.00 0.00 H new ATOM 647 N SER A 42 78.703 9.885 10.936 1.00 0.00 N ATOM 648 CA SER A 42 79.587 11.027 10.563 1.00 0.00 C ATOM 649 C SER A 42 80.967 10.850 11.201 1.00 0.00 C ATOM 650 O SER A 42 81.971 11.266 10.657 1.00 0.00 O ATOM 651 CB SER A 42 78.890 12.266 11.123 1.00 0.00 C ATOM 652 OG SER A 42 79.127 12.344 12.522 1.00 0.00 O ATOM 0 H SER A 42 77.912 10.124 11.534 1.00 0.00 H new ATOM 0 HA SER A 42 79.740 11.100 9.486 1.00 0.00 H new ATOM 0 HB2 SER A 42 79.263 13.163 10.628 1.00 0.00 H new ATOM 0 HB3 SER A 42 77.819 12.216 10.926 1.00 0.00 H new ATOM 0 HG SER A 42 78.683 13.139 12.885 1.00 0.00 H new ATOM 658 N VAL A 43 81.025 10.233 12.348 1.00 0.00 N ATOM 659 CA VAL A 43 82.338 10.023 13.020 1.00 0.00 C ATOM 660 C VAL A 43 83.282 9.253 12.093 1.00 0.00 C ATOM 661 O VAL A 43 84.415 9.636 11.886 1.00 0.00 O ATOM 662 CB VAL A 43 82.016 9.199 14.269 1.00 0.00 C ATOM 663 CG1 VAL A 43 83.295 8.548 14.802 1.00 0.00 C ATOM 664 CG2 VAL A 43 81.428 10.116 15.344 1.00 0.00 C ATOM 0 H VAL A 43 80.218 9.864 12.850 1.00 0.00 H new ATOM 0 HA VAL A 43 82.833 10.961 13.271 1.00 0.00 H new ATOM 0 HB VAL A 43 81.295 8.423 14.013 1.00 0.00 H new ATOM 0 HG11 VAL A 43 83.062 7.962 15.691 1.00 0.00 H new ATOM 0 HG12 VAL A 43 83.717 7.895 14.038 1.00 0.00 H new ATOM 0 HG13 VAL A 43 84.018 9.322 15.057 1.00 0.00 H new ATOM 0 HG21 VAL A 43 81.198 9.531 16.235 1.00 0.00 H new ATOM 0 HG22 VAL A 43 82.151 10.892 15.596 1.00 0.00 H new ATOM 0 HG23 VAL A 43 80.516 10.579 14.968 1.00 0.00 H new ATOM 674 N ALA A 44 82.820 8.170 11.531 1.00 0.00 N ATOM 675 CA ALA A 44 83.689 7.376 10.618 1.00 0.00 C ATOM 676 C ALA A 44 83.859 8.107 9.285 1.00 0.00 C ATOM 677 O ALA A 44 84.939 8.164 8.735 1.00 0.00 O ATOM 678 CB ALA A 44 82.950 6.053 10.414 1.00 0.00 C ATOM 0 H ALA A 44 81.879 7.801 11.665 1.00 0.00 H new ATOM 0 HA ALA A 44 84.688 7.224 11.028 1.00 0.00 H new ATOM 0 HB1 ALA A 44 83.529 5.411 9.750 1.00 0.00 H new ATOM 0 HB2 ALA A 44 82.820 5.557 11.376 1.00 0.00 H new ATOM 0 HB3 ALA A 44 81.973 6.246 9.970 1.00 0.00 H new ATOM 684 N LYS A 45 82.804 8.668 8.762 1.00 0.00 N ATOM 685 CA LYS A 45 82.916 9.396 7.465 1.00 0.00 C ATOM 686 C LYS A 45 83.863 10.586 7.621 1.00 0.00 C ATOM 687 O LYS A 45 84.355 11.134 6.654 1.00 0.00 O ATOM 688 CB LYS A 45 81.499 9.874 7.151 1.00 0.00 C ATOM 689 CG LYS A 45 80.894 8.991 6.057 1.00 0.00 C ATOM 690 CD LYS A 45 80.324 9.872 4.943 1.00 0.00 C ATOM 691 CE LYS A 45 79.332 10.875 5.538 1.00 0.00 C ATOM 692 NZ LYS A 45 79.339 12.028 4.595 1.00 0.00 N ATOM 0 H LYS A 45 81.871 8.655 9.175 1.00 0.00 H new ATOM 0 HA LYS A 45 83.314 8.768 6.668 1.00 0.00 H new ATOM 0 HB2 LYS A 45 80.882 9.833 8.049 1.00 0.00 H new ATOM 0 HB3 LYS A 45 81.518 10.914 6.825 1.00 0.00 H new ATOM 0 HG2 LYS A 45 81.655 8.323 5.653 1.00 0.00 H new ATOM 0 HG3 LYS A 45 80.108 8.363 6.476 1.00 0.00 H new ATOM 0 HD2 LYS A 45 81.131 10.401 4.435 1.00 0.00 H new ATOM 0 HD3 LYS A 45 79.827 9.254 4.195 1.00 0.00 H new ATOM 0 HE2 LYS A 45 78.336 10.441 5.624 1.00 0.00 H new ATOM 0 HE3 LYS A 45 79.634 11.182 6.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 78.682 12.759 4.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 80.299 12.424 4.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 79.041 11.707 3.652 1.00 0.00 H new ATOM 706 N ASN A 46 84.122 10.986 8.834 1.00 0.00 N ATOM 707 CA ASN A 46 85.038 12.139 9.064 1.00 0.00 C ATOM 708 C ASN A 46 86.450 11.796 8.582 1.00 0.00 C ATOM 709 O ASN A 46 86.992 12.445 7.709 1.00 0.00 O ATOM 710 CB ASN A 46 85.029 12.352 10.578 1.00 0.00 C ATOM 711 CG ASN A 46 85.243 13.834 10.890 1.00 0.00 C ATOM 712 OD1 ASN A 46 84.355 14.641 10.701 1.00 0.00 O ATOM 713 ND2 ASN A 46 86.393 14.228 11.363 1.00 0.00 N ATOM 0 H ASN A 46 83.738 10.563 9.679 1.00 0.00 H new ATOM 0 HA ASN A 46 84.724 13.031 8.522 1.00 0.00 H new ATOM 0 HB2 ASN A 46 84.081 12.015 10.997 1.00 0.00 H new ATOM 0 HB3 ASN A 46 85.813 11.755 11.044 1.00 0.00 H new ATOM 0 HD21 ASN A 46 86.547 15.214 11.574 1.00 0.00 H new ATOM 0 HD22 ASN A 46 87.138 13.550 11.522 1.00 0.00 H new ATOM 720 N PHE A 47 87.048 10.784 9.146 1.00 0.00 N ATOM 721 CA PHE A 47 88.425 10.403 8.725 1.00 0.00 C ATOM 722 C PHE A 47 88.382 9.628 7.401 1.00 0.00 C ATOM 723 O PHE A 47 89.344 9.598 6.660 1.00 0.00 O ATOM 724 CB PHE A 47 88.964 9.542 9.878 1.00 0.00 C ATOM 725 CG PHE A 47 88.617 8.089 9.667 1.00 0.00 C ATOM 726 CD1 PHE A 47 89.358 7.317 8.767 1.00 0.00 C ATOM 727 CD2 PHE A 47 87.557 7.515 10.378 1.00 0.00 C ATOM 728 CE1 PHE A 47 89.038 5.969 8.576 1.00 0.00 C ATOM 729 CE2 PHE A 47 87.237 6.167 10.186 1.00 0.00 C ATOM 730 CZ PHE A 47 87.978 5.394 9.285 1.00 0.00 C ATOM 0 H PHE A 47 86.643 10.204 9.881 1.00 0.00 H new ATOM 0 HA PHE A 47 89.066 11.266 8.544 1.00 0.00 H new ATOM 0 HB2 PHE A 47 90.046 9.656 9.948 1.00 0.00 H new ATOM 0 HB3 PHE A 47 88.545 9.887 10.823 1.00 0.00 H new ATOM 0 HD1 PHE A 47 90.176 7.761 8.220 1.00 0.00 H new ATOM 0 HD2 PHE A 47 86.987 8.112 11.074 1.00 0.00 H new ATOM 0 HE1 PHE A 47 89.609 5.372 7.881 1.00 0.00 H new ATOM 0 HE2 PHE A 47 86.418 5.723 10.733 1.00 0.00 H new ATOM 0 HZ PHE A 47 87.731 4.353 9.137 1.00 0.00 H new ATOM 740 N PHE A 48 87.272 9.012 7.092 1.00 0.00 N ATOM 741 CA PHE A 48 87.180 8.258 5.810 1.00 0.00 C ATOM 742 C PHE A 48 87.770 9.108 4.682 1.00 0.00 C ATOM 743 O PHE A 48 88.498 8.623 3.838 1.00 0.00 O ATOM 744 CB PHE A 48 85.682 8.026 5.586 1.00 0.00 C ATOM 745 CG PHE A 48 85.298 6.660 6.107 1.00 0.00 C ATOM 746 CD1 PHE A 48 85.822 6.203 7.321 1.00 0.00 C ATOM 747 CD2 PHE A 48 84.420 5.848 5.375 1.00 0.00 C ATOM 748 CE1 PHE A 48 85.470 4.936 7.804 1.00 0.00 C ATOM 749 CE2 PHE A 48 84.070 4.582 5.858 1.00 0.00 C ATOM 750 CZ PHE A 48 84.595 4.126 7.073 1.00 0.00 C ATOM 0 H PHE A 48 86.431 8.999 7.668 1.00 0.00 H new ATOM 0 HA PHE A 48 87.729 7.317 5.834 1.00 0.00 H new ATOM 0 HB2 PHE A 48 85.104 8.797 6.096 1.00 0.00 H new ATOM 0 HB3 PHE A 48 85.447 8.101 4.524 1.00 0.00 H new ATOM 0 HD1 PHE A 48 86.498 6.827 7.886 1.00 0.00 H new ATOM 0 HD2 PHE A 48 84.014 6.200 4.438 1.00 0.00 H new ATOM 0 HE1 PHE A 48 85.875 4.584 8.742 1.00 0.00 H new ATOM 0 HE2 PHE A 48 83.395 3.957 5.293 1.00 0.00 H new ATOM 0 HZ PHE A 48 84.324 3.149 7.446 1.00 0.00 H new ATOM 760 N THR A 49 87.467 10.376 4.672 1.00 0.00 N ATOM 761 CA THR A 49 88.007 11.271 3.617 1.00 0.00 C ATOM 762 C THR A 49 88.795 12.418 4.258 1.00 0.00 C ATOM 763 O THR A 49 88.565 13.576 3.973 1.00 0.00 O ATOM 764 CB THR A 49 86.777 11.805 2.885 1.00 0.00 C ATOM 765 OG1 THR A 49 87.189 12.599 1.781 1.00 0.00 O ATOM 766 CG2 THR A 49 85.938 12.653 3.842 1.00 0.00 C ATOM 0 H THR A 49 86.863 10.832 5.356 1.00 0.00 H new ATOM 0 HA THR A 49 88.688 10.755 2.941 1.00 0.00 H new ATOM 0 HB THR A 49 86.178 10.968 2.526 1.00 0.00 H new ATOM 0 HG1 THR A 49 87.800 13.299 2.092 1.00 0.00 H new ATOM 0 HG21 THR A 49 85.061 13.033 3.318 1.00 0.00 H new ATOM 0 HG22 THR A 49 85.620 12.041 4.686 1.00 0.00 H new ATOM 0 HG23 THR A 49 86.535 13.490 4.205 1.00 0.00 H new ATOM 907 N LEU A 58 84.750 8.997 -2.022 1.00 0.00 N ATOM 908 CA LEU A 58 84.393 8.341 -0.732 1.00 0.00 C ATOM 909 C LEU A 58 82.913 8.570 -0.409 1.00 0.00 C ATOM 910 O LEU A 58 82.376 8.000 0.520 1.00 0.00 O ATOM 911 CB LEU A 58 85.280 9.016 0.314 1.00 0.00 C ATOM 912 CG LEU A 58 86.718 8.517 0.164 1.00 0.00 C ATOM 913 CD1 LEU A 58 87.566 9.044 1.323 1.00 0.00 C ATOM 914 CD2 LEU A 58 86.730 6.987 0.180 1.00 0.00 C ATOM 0 HA LEU A 58 84.546 7.262 -0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 58 85.245 10.099 0.192 1.00 0.00 H new ATOM 0 HB3 LEU A 58 84.910 8.796 1.316 1.00 0.00 H new ATOM 0 HG LEU A 58 87.130 8.876 -0.779 1.00 0.00 H new ATOM 0 HD11 LEU A 58 88.591 8.688 1.215 1.00 0.00 H new ATOM 0 HD12 LEU A 58 87.558 10.134 1.314 1.00 0.00 H new ATOM 0 HD13 LEU A 58 87.155 8.686 2.267 1.00 0.00 H new ATOM 0 HD21 LEU A 58 87.754 6.630 0.073 1.00 0.00 H new ATOM 0 HD22 LEU A 58 86.318 6.630 1.124 1.00 0.00 H new ATOM 0 HD23 LEU A 58 86.126 6.610 -0.645 1.00 0.00 H new ATOM 926 N SER A 59 82.251 9.397 -1.169 1.00 0.00 N ATOM 927 CA SER A 59 80.807 9.658 -0.903 1.00 0.00 C ATOM 928 C SER A 59 79.966 8.453 -1.328 1.00 0.00 C ATOM 929 O SER A 59 79.117 7.987 -0.594 1.00 0.00 O ATOM 930 CB SER A 59 80.462 10.880 -1.753 1.00 0.00 C ATOM 931 OG SER A 59 80.737 12.061 -1.012 1.00 0.00 O ATOM 0 H SER A 59 82.646 9.903 -1.962 1.00 0.00 H new ATOM 0 HA SER A 59 80.606 9.828 0.155 1.00 0.00 H new ATOM 0 HB2 SER A 59 81.043 10.872 -2.675 1.00 0.00 H new ATOM 0 HB3 SER A 59 79.411 10.853 -2.039 1.00 0.00 H new ATOM 0 HG SER A 59 80.518 12.847 -1.556 1.00 0.00 H new ATOM 937 N TYR A 60 80.191 7.943 -2.508 1.00 0.00 N ATOM 938 CA TYR A 60 79.398 6.769 -2.969 1.00 0.00 C ATOM 939 C TYR A 60 79.839 5.509 -2.214 1.00 0.00 C ATOM 940 O TYR A 60 79.078 4.579 -2.042 1.00 0.00 O ATOM 941 CB TYR A 60 79.669 6.668 -4.481 1.00 0.00 C ATOM 942 CG TYR A 60 80.821 5.727 -4.768 1.00 0.00 C ATOM 943 CD1 TYR A 60 82.120 6.058 -4.364 1.00 0.00 C ATOM 944 CD2 TYR A 60 80.585 4.528 -5.450 1.00 0.00 C ATOM 945 CE1 TYR A 60 83.182 5.189 -4.644 1.00 0.00 C ATOM 946 CE2 TYR A 60 81.647 3.658 -5.728 1.00 0.00 C ATOM 947 CZ TYR A 60 82.945 3.989 -5.324 1.00 0.00 C ATOM 948 OH TYR A 60 83.991 3.134 -5.599 1.00 0.00 O ATOM 0 H TYR A 60 80.887 8.287 -3.170 1.00 0.00 H new ATOM 0 HA TYR A 60 78.331 6.875 -2.776 1.00 0.00 H new ATOM 0 HB2 TYR A 60 78.772 6.316 -4.991 1.00 0.00 H new ATOM 0 HB3 TYR A 60 79.895 7.657 -4.880 1.00 0.00 H new ATOM 0 HD1 TYR A 60 82.303 6.983 -3.837 1.00 0.00 H new ATOM 0 HD2 TYR A 60 79.583 4.273 -5.762 1.00 0.00 H new ATOM 0 HE1 TYR A 60 84.185 5.445 -4.335 1.00 0.00 H new ATOM 0 HE2 TYR A 60 81.464 2.733 -6.254 1.00 0.00 H new ATOM 0 HH TYR A 60 83.653 2.347 -6.075 1.00 0.00 H new ATOM 958 N ILE A 61 81.059 5.481 -1.750 1.00 0.00 N ATOM 959 CA ILE A 61 81.538 4.291 -0.993 1.00 0.00 C ATOM 960 C ILE A 61 80.734 4.167 0.307 1.00 0.00 C ATOM 961 O ILE A 61 80.355 3.088 0.718 1.00 0.00 O ATOM 962 CB ILE A 61 83.035 4.566 -0.737 1.00 0.00 C ATOM 963 CG1 ILE A 61 83.860 3.388 -1.261 1.00 0.00 C ATOM 964 CG2 ILE A 61 83.322 4.753 0.761 1.00 0.00 C ATOM 965 CD1 ILE A 61 83.481 3.098 -2.715 1.00 0.00 C ATOM 0 H ILE A 61 81.743 6.229 -1.862 1.00 0.00 H new ATOM 0 HA ILE A 61 81.408 3.348 -1.525 1.00 0.00 H new ATOM 0 HB ILE A 61 83.307 5.485 -1.256 1.00 0.00 H new ATOM 0 HG12 ILE A 61 84.923 3.617 -1.191 1.00 0.00 H new ATOM 0 HG13 ILE A 61 83.683 2.506 -0.646 1.00 0.00 H new ATOM 0 HG21 ILE A 61 84.385 4.945 0.907 1.00 0.00 H new ATOM 0 HG22 ILE A 61 82.746 5.597 1.139 1.00 0.00 H new ATOM 0 HG23 ILE A 61 83.039 3.850 1.301 1.00 0.00 H new ATOM 0 HD11 ILE A 61 84.071 2.259 -3.084 1.00 0.00 H new ATOM 0 HD12 ILE A 61 82.421 2.850 -2.772 1.00 0.00 H new ATOM 0 HD13 ILE A 61 83.681 3.978 -3.326 1.00 0.00 H new ATOM 977 N TRP A 62 80.462 5.272 0.947 1.00 0.00 N ATOM 978 CA TRP A 62 79.673 5.230 2.208 1.00 0.00 C ATOM 979 C TRP A 62 78.215 4.888 1.884 1.00 0.00 C ATOM 980 O TRP A 62 77.601 4.067 2.534 1.00 0.00 O ATOM 981 CB TRP A 62 79.798 6.643 2.793 1.00 0.00 C ATOM 982 CG TRP A 62 78.649 6.926 3.710 1.00 0.00 C ATOM 983 CD1 TRP A 62 77.492 7.519 3.340 1.00 0.00 C ATOM 984 CD2 TRP A 62 78.526 6.640 5.134 1.00 0.00 C ATOM 985 NE1 TRP A 62 76.666 7.617 4.445 1.00 0.00 N ATOM 986 CE2 TRP A 62 77.258 7.089 5.574 1.00 0.00 C ATOM 987 CE3 TRP A 62 79.381 6.042 6.077 1.00 0.00 C ATOM 988 CZ2 TRP A 62 76.853 6.948 6.901 1.00 0.00 C ATOM 989 CZ3 TRP A 62 78.976 5.899 7.414 1.00 0.00 C ATOM 990 CH2 TRP A 62 77.715 6.352 7.824 1.00 0.00 C ATOM 0 H TRP A 62 80.753 6.203 0.649 1.00 0.00 H new ATOM 0 HA TRP A 62 80.026 4.476 2.912 1.00 0.00 H new ATOM 0 HB2 TRP A 62 80.738 6.738 3.336 1.00 0.00 H new ATOM 0 HB3 TRP A 62 79.820 7.377 1.988 1.00 0.00 H new ATOM 0 HD1 TRP A 62 77.252 7.861 2.344 1.00 0.00 H new ATOM 0 HE1 TRP A 62 75.733 8.029 4.427 1.00 0.00 H new ATOM 0 HE3 TRP A 62 80.355 5.691 5.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 75.880 7.297 7.213 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 79.640 5.437 8.130 1.00 0.00 H new ATOM 0 HH2 TRP A 62 77.410 6.240 8.854 1.00 0.00 H new ATOM 1001 N GLU A 63 77.661 5.507 0.875 1.00 0.00 N ATOM 1002 CA GLU A 63 76.249 5.207 0.506 1.00 0.00 C ATOM 1003 C GLU A 63 76.083 3.701 0.297 1.00 0.00 C ATOM 1004 O GLU A 63 75.001 3.160 0.416 1.00 0.00 O ATOM 1005 CB GLU A 63 76.012 5.960 -0.803 1.00 0.00 C ATOM 1006 CG GLU A 63 75.463 7.356 -0.498 1.00 0.00 C ATOM 1007 CD GLU A 63 74.464 7.760 -1.584 1.00 0.00 C ATOM 1008 OE1 GLU A 63 74.901 8.252 -2.611 1.00 0.00 O ATOM 1009 OE2 GLU A 63 73.277 7.569 -1.371 1.00 0.00 O ATOM 0 H GLU A 63 78.124 6.205 0.293 1.00 0.00 H new ATOM 0 HA GLU A 63 75.541 5.508 1.278 1.00 0.00 H new ATOM 0 HB2 GLU A 63 76.944 6.039 -1.363 1.00 0.00 H new ATOM 0 HB3 GLU A 63 75.309 5.410 -1.429 1.00 0.00 H new ATOM 0 HG2 GLU A 63 74.978 7.362 0.478 1.00 0.00 H new ATOM 0 HG3 GLU A 63 76.279 8.077 -0.453 1.00 0.00 H new ATOM 1016 N LEU A 64 77.154 3.020 -0.008 1.00 0.00 N ATOM 1017 CA LEU A 64 77.070 1.549 -0.220 1.00 0.00 C ATOM 1018 C LEU A 64 77.359 0.819 1.094 1.00 0.00 C ATOM 1019 O LEU A 64 76.864 -0.265 1.335 1.00 0.00 O ATOM 1020 CB LEU A 64 78.146 1.235 -1.260 1.00 0.00 C ATOM 1021 CG LEU A 64 77.860 2.023 -2.540 1.00 0.00 C ATOM 1022 CD1 LEU A 64 79.103 2.014 -3.434 1.00 0.00 C ATOM 1023 CD2 LEU A 64 76.690 1.379 -3.287 1.00 0.00 C ATOM 0 H LEU A 64 78.085 3.421 -0.119 1.00 0.00 H new ATOM 0 HA LEU A 64 76.082 1.231 -0.554 1.00 0.00 H new ATOM 0 HB2 LEU A 64 79.130 1.496 -0.871 1.00 0.00 H new ATOM 0 HB3 LEU A 64 78.161 0.166 -1.473 1.00 0.00 H new ATOM 0 HG LEU A 64 77.604 3.051 -2.283 1.00 0.00 H new ATOM 0 HD11 LEU A 64 78.899 2.575 -4.346 1.00 0.00 H new ATOM 0 HD12 LEU A 64 79.936 2.474 -2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 64 79.359 0.986 -3.690 1.00 0.00 H new ATOM 0 HD21 LEU A 64 76.487 1.941 -4.199 1.00 0.00 H new ATOM 0 HD22 LEU A 64 76.944 0.351 -3.544 1.00 0.00 H new ATOM 0 HD23 LEU A 64 75.804 1.386 -2.652 1.00 0.00 H new ATOM 1035 N SER A 65 78.153 1.406 1.948 1.00 0.00 N ATOM 1036 CA SER A 65 78.465 0.746 3.247 1.00 0.00 C ATOM 1037 C SER A 65 77.242 0.802 4.166 1.00 0.00 C ATOM 1038 O SER A 65 77.079 -0.013 5.052 1.00 0.00 O ATOM 1039 CB SER A 65 79.620 1.555 3.837 1.00 0.00 C ATOM 1040 OG SER A 65 79.099 2.547 4.712 1.00 0.00 O ATOM 0 H SER A 65 78.598 2.312 1.802 1.00 0.00 H new ATOM 0 HA SER A 65 78.728 -0.305 3.128 1.00 0.00 H new ATOM 0 HB2 SER A 65 80.301 0.898 4.378 1.00 0.00 H new ATOM 0 HB3 SER A 65 80.196 2.024 3.039 1.00 0.00 H new ATOM 0 HG SER A 65 78.568 3.190 4.198 1.00 0.00 H new ATOM 1046 N ASP A 66 76.380 1.760 3.957 1.00 0.00 N ATOM 1047 CA ASP A 66 75.163 1.874 4.812 1.00 0.00 C ATOM 1048 C ASP A 66 74.030 1.028 4.230 1.00 0.00 C ATOM 1049 O ASP A 66 74.014 0.718 3.056 1.00 0.00 O ATOM 1050 CB ASP A 66 74.798 3.359 4.781 1.00 0.00 C ATOM 1051 CG ASP A 66 74.273 3.785 6.153 1.00 0.00 C ATOM 1052 OD1 ASP A 66 74.100 2.918 6.995 1.00 0.00 O ATOM 1053 OD2 ASP A 66 74.052 4.971 6.340 1.00 0.00 O ATOM 0 H ASP A 66 76.466 2.470 3.230 1.00 0.00 H new ATOM 0 HA ASP A 66 75.334 1.518 5.828 1.00 0.00 H new ATOM 0 HB2 ASP A 66 75.672 3.953 4.514 1.00 0.00 H new ATOM 0 HB3 ASP A 66 74.042 3.543 4.018 1.00 0.00 H new ATOM 1058 N ALA A 67 73.081 0.651 5.042 1.00 0.00 N ATOM 1059 CA ALA A 67 71.955 -0.174 4.531 1.00 0.00 C ATOM 1060 C ALA A 67 70.661 0.167 5.275 1.00 0.00 C ATOM 1061 O ALA A 67 69.672 -0.532 5.170 1.00 0.00 O ATOM 1062 CB ALA A 67 72.364 -1.622 4.805 1.00 0.00 C ATOM 0 H ALA A 67 73.038 0.879 6.035 1.00 0.00 H new ATOM 0 HA ALA A 67 71.766 0.003 3.472 1.00 0.00 H new ATOM 0 HB1 ALA A 67 71.581 -2.294 4.454 1.00 0.00 H new ATOM 0 HB2 ALA A 67 73.293 -1.843 4.280 1.00 0.00 H new ATOM 0 HB3 ALA A 67 72.510 -1.762 5.876 1.00 0.00 H new ATOM 1068 N ASP A 68 70.655 1.236 6.023 1.00 0.00 N ATOM 1069 CA ASP A 68 69.421 1.617 6.767 1.00 0.00 C ATOM 1070 C ASP A 68 69.544 3.065 7.228 1.00 0.00 C ATOM 1071 O ASP A 68 68.871 3.501 8.141 1.00 0.00 O ATOM 1072 CB ASP A 68 69.368 0.667 7.964 1.00 0.00 C ATOM 1073 CG ASP A 68 70.631 0.842 8.810 1.00 0.00 C ATOM 1074 OD1 ASP A 68 71.587 1.404 8.301 1.00 0.00 O ATOM 1075 OD2 ASP A 68 70.620 0.413 9.952 1.00 0.00 O ATOM 0 H ASP A 68 71.450 1.862 6.151 1.00 0.00 H new ATOM 0 HA ASP A 68 68.518 1.542 6.161 1.00 0.00 H new ATOM 0 HB2 ASP A 68 68.483 0.872 8.566 1.00 0.00 H new ATOM 0 HB3 ASP A 68 69.288 -0.364 7.620 1.00 0.00 H new ATOM 1080 N CYS A 69 70.415 3.800 6.596 1.00 0.00 N ATOM 1081 CA CYS A 69 70.633 5.218 6.962 1.00 0.00 C ATOM 1082 C CYS A 69 70.519 5.404 8.473 1.00 0.00 C ATOM 1083 O CYS A 69 70.112 6.442 8.955 1.00 0.00 O ATOM 1084 CB CYS A 69 69.545 6.000 6.228 1.00 0.00 C ATOM 1085 SG CYS A 69 70.308 7.302 5.227 1.00 0.00 S ATOM 0 H CYS A 69 70.995 3.466 5.826 1.00 0.00 H new ATOM 0 HA CYS A 69 71.628 5.563 6.683 1.00 0.00 H new ATOM 0 HB2 CYS A 69 68.967 5.330 5.592 1.00 0.00 H new ATOM 0 HB3 CYS A 69 68.850 6.438 6.945 1.00 0.00 H new ATOM 0 HG CYS A 69 69.383 7.966 4.600 1.00 0.00 H new ATOM 1091 N ASP A 70 70.882 4.403 9.221 1.00 0.00 N ATOM 1092 CA ASP A 70 70.801 4.516 10.705 1.00 0.00 C ATOM 1093 C ASP A 70 71.894 5.457 11.221 1.00 0.00 C ATOM 1094 O ASP A 70 71.975 5.745 12.398 1.00 0.00 O ATOM 1095 CB ASP A 70 71.018 3.095 11.228 1.00 0.00 C ATOM 1096 CG ASP A 70 72.447 2.646 10.918 1.00 0.00 C ATOM 1097 OD1 ASP A 70 72.936 2.983 9.852 1.00 0.00 O ATOM 1098 OD2 ASP A 70 73.029 1.972 11.753 1.00 0.00 O ATOM 0 H ASP A 70 71.231 3.511 8.871 1.00 0.00 H new ATOM 0 HA ASP A 70 69.847 4.925 11.037 1.00 0.00 H new ATOM 0 HB2 ASP A 70 70.841 3.061 12.303 1.00 0.00 H new ATOM 0 HB3 ASP A 70 70.304 2.414 10.766 1.00 0.00 H new ATOM 1103 N GLY A 71 72.732 5.944 10.344 1.00 0.00 N ATOM 1104 CA GLY A 71 73.817 6.873 10.779 1.00 0.00 C ATOM 1105 C GLY A 71 74.854 6.111 11.607 1.00 0.00 C ATOM 1106 O GLY A 71 75.763 6.692 12.167 1.00 0.00 O ATOM 0 H GLY A 71 72.712 5.739 9.345 1.00 0.00 H new ATOM 0 HA2 GLY A 71 74.294 7.323 9.908 1.00 0.00 H new ATOM 0 HA3 GLY A 71 73.396 7.688 11.368 1.00 0.00 H new ATOM 1110 N ALA A 72 74.726 4.817 11.687 1.00 0.00 N ATOM 1111 CA ALA A 72 75.704 4.018 12.474 1.00 0.00 C ATOM 1112 C ALA A 72 76.003 2.700 11.753 1.00 0.00 C ATOM 1113 O ALA A 72 75.214 2.221 10.965 1.00 0.00 O ATOM 1114 CB ALA A 72 75.016 3.757 13.814 1.00 0.00 C ATOM 0 H ALA A 72 73.985 4.277 11.240 1.00 0.00 H new ATOM 0 HA ALA A 72 76.656 4.534 12.602 1.00 0.00 H new ATOM 0 HB1 ALA A 72 75.676 3.171 14.454 1.00 0.00 H new ATOM 0 HB2 ALA A 72 74.791 4.707 14.299 1.00 0.00 H new ATOM 0 HB3 ALA A 72 74.090 3.207 13.647 1.00 0.00 H new ATOM 1120 N LEU A 73 77.141 2.116 12.014 1.00 0.00 N ATOM 1121 CA LEU A 73 77.494 0.836 11.339 1.00 0.00 C ATOM 1122 C LEU A 73 78.267 -0.073 12.300 1.00 0.00 C ATOM 1123 O LEU A 73 79.087 0.380 13.075 1.00 0.00 O ATOM 1124 CB LEU A 73 78.383 1.244 10.163 1.00 0.00 C ATOM 1125 CG LEU A 73 77.649 2.264 9.289 1.00 0.00 C ATOM 1126 CD1 LEU A 73 78.015 3.682 9.735 1.00 0.00 C ATOM 1127 CD2 LEU A 73 78.061 2.072 7.828 1.00 0.00 C ATOM 0 H LEU A 73 77.841 2.471 12.666 1.00 0.00 H new ATOM 0 HA LEU A 73 76.612 0.283 11.015 1.00 0.00 H new ATOM 0 HB2 LEU A 73 79.316 1.671 10.531 1.00 0.00 H new ATOM 0 HB3 LEU A 73 78.646 0.367 9.572 1.00 0.00 H new ATOM 0 HG LEU A 73 76.574 2.118 9.390 1.00 0.00 H new ATOM 0 HD11 LEU A 73 77.491 4.406 9.111 1.00 0.00 H new ATOM 0 HD12 LEU A 73 77.724 3.822 10.776 1.00 0.00 H new ATOM 0 HD13 LEU A 73 79.091 3.828 9.636 1.00 0.00 H new ATOM 0 HD21 LEU A 73 77.539 2.798 7.204 1.00 0.00 H new ATOM 0 HD22 LEU A 73 79.137 2.218 7.731 1.00 0.00 H new ATOM 0 HD23 LEU A 73 77.801 1.064 7.506 1.00 0.00 H new ATOM 1139 N THR A 74 78.015 -1.353 12.254 1.00 0.00 N ATOM 1140 CA THR A 74 78.739 -2.291 13.161 1.00 0.00 C ATOM 1141 C THR A 74 80.138 -2.577 12.612 1.00 0.00 C ATOM 1142 O THR A 74 80.482 -2.163 11.524 1.00 0.00 O ATOM 1143 CB THR A 74 77.892 -3.566 13.162 1.00 0.00 C ATOM 1144 OG1 THR A 74 77.961 -4.187 11.883 1.00 0.00 O ATOM 1145 CG2 THR A 74 76.439 -3.216 13.483 1.00 0.00 C ATOM 0 H THR A 74 77.339 -1.790 11.628 1.00 0.00 H new ATOM 0 HA THR A 74 78.868 -1.885 14.164 1.00 0.00 H new ATOM 0 HB THR A 74 78.274 -4.252 13.918 1.00 0.00 H new ATOM 0 HG1 THR A 74 77.420 -5.004 11.886 1.00 0.00 H new ATOM 0 HG21 THR A 74 75.837 -4.125 13.483 1.00 0.00 H new ATOM 0 HG22 THR A 74 76.386 -2.746 14.465 1.00 0.00 H new ATOM 0 HG23 THR A 74 76.056 -2.527 12.730 1.00 0.00 H new ATOM 1153 N LEU A 75 80.948 -3.285 13.351 1.00 0.00 N ATOM 1154 CA LEU A 75 82.317 -3.596 12.852 1.00 0.00 C ATOM 1155 C LEU A 75 82.223 -4.274 11.483 1.00 0.00 C ATOM 1156 O LEU A 75 82.920 -3.905 10.559 1.00 0.00 O ATOM 1157 CB LEU A 75 82.923 -4.546 13.886 1.00 0.00 C ATOM 1158 CG LEU A 75 84.394 -4.188 14.104 1.00 0.00 C ATOM 1159 CD1 LEU A 75 84.584 -3.639 15.518 1.00 0.00 C ATOM 1160 CD2 LEU A 75 85.255 -5.441 13.924 1.00 0.00 C ATOM 0 H LEU A 75 80.723 -3.659 14.273 1.00 0.00 H new ATOM 0 HA LEU A 75 82.928 -2.701 12.730 1.00 0.00 H new ATOM 0 HB2 LEU A 75 82.377 -4.474 14.826 1.00 0.00 H new ATOM 0 HB3 LEU A 75 82.835 -5.577 13.544 1.00 0.00 H new ATOM 0 HG LEU A 75 84.694 -3.432 13.379 1.00 0.00 H new ATOM 0 HD11 LEU A 75 85.633 -3.384 15.672 1.00 0.00 H new ATOM 0 HD12 LEU A 75 83.971 -2.747 15.647 1.00 0.00 H new ATOM 0 HD13 LEU A 75 84.284 -4.394 16.245 1.00 0.00 H new ATOM 0 HD21 LEU A 75 86.304 -5.187 14.079 1.00 0.00 H new ATOM 0 HD22 LEU A 75 84.953 -6.197 14.649 1.00 0.00 H new ATOM 0 HD23 LEU A 75 85.122 -5.832 12.915 1.00 0.00 H new ATOM 1172 N PRO A 76 81.348 -5.243 11.398 1.00 0.00 N ATOM 1173 CA PRO A 76 81.151 -5.972 10.123 1.00 0.00 C ATOM 1174 C PRO A 76 80.867 -4.981 8.993 1.00 0.00 C ATOM 1175 O PRO A 76 81.220 -5.209 7.852 1.00 0.00 O ATOM 1176 CB PRO A 76 79.937 -6.861 10.389 1.00 0.00 C ATOM 1177 CG PRO A 76 79.838 -6.971 11.878 1.00 0.00 C ATOM 1178 CD PRO A 76 80.469 -5.735 12.462 1.00 0.00 C ATOM 0 HA PRO A 76 82.025 -6.548 9.818 1.00 0.00 H new ATOM 0 HB2 PRO A 76 79.032 -6.425 9.967 1.00 0.00 H new ATOM 0 HB3 PRO A 76 80.062 -7.842 9.931 1.00 0.00 H new ATOM 0 HG2 PRO A 76 78.796 -7.054 12.189 1.00 0.00 H new ATOM 0 HG3 PRO A 76 80.348 -7.867 12.232 1.00 0.00 H new ATOM 0 HD2 PRO A 76 79.717 -4.994 12.732 1.00 0.00 H new ATOM 0 HD3 PRO A 76 81.030 -5.964 13.368 1.00 0.00 H new ATOM 1186 N GLU A 77 80.236 -3.879 9.299 1.00 0.00 N ATOM 1187 CA GLU A 77 79.940 -2.876 8.238 1.00 0.00 C ATOM 1188 C GLU A 77 81.222 -2.130 7.858 1.00 0.00 C ATOM 1189 O GLU A 77 81.423 -1.759 6.718 1.00 0.00 O ATOM 1190 CB GLU A 77 78.927 -1.918 8.863 1.00 0.00 C ATOM 1191 CG GLU A 77 77.522 -2.515 8.755 1.00 0.00 C ATOM 1192 CD GLU A 77 76.485 -1.392 8.808 1.00 0.00 C ATOM 1193 OE1 GLU A 77 76.853 -0.258 8.549 1.00 0.00 O ATOM 1194 OE2 GLU A 77 75.338 -1.685 9.107 1.00 0.00 O ATOM 0 H GLU A 77 79.914 -3.631 10.235 1.00 0.00 H new ATOM 0 HA GLU A 77 79.552 -3.335 7.329 1.00 0.00 H new ATOM 0 HB2 GLU A 77 79.178 -1.739 9.909 1.00 0.00 H new ATOM 0 HB3 GLU A 77 78.963 -0.953 8.357 1.00 0.00 H new ATOM 0 HG2 GLU A 77 77.423 -3.072 7.824 1.00 0.00 H new ATOM 0 HG3 GLU A 77 77.352 -3.220 9.568 1.00 0.00 H new ATOM 1201 N PHE A 78 82.092 -1.913 8.806 1.00 0.00 N ATOM 1202 CA PHE A 78 83.363 -1.197 8.504 1.00 0.00 C ATOM 1203 C PHE A 78 84.290 -2.101 7.687 1.00 0.00 C ATOM 1204 O PHE A 78 85.182 -1.638 7.004 1.00 0.00 O ATOM 1205 CB PHE A 78 83.977 -0.885 9.868 1.00 0.00 C ATOM 1206 CG PHE A 78 85.370 -0.331 9.682 1.00 0.00 C ATOM 1207 CD1 PHE A 78 85.559 1.047 9.515 1.00 0.00 C ATOM 1208 CD2 PHE A 78 86.472 -1.195 9.676 1.00 0.00 C ATOM 1209 CE1 PHE A 78 86.851 1.560 9.342 1.00 0.00 C ATOM 1210 CE2 PHE A 78 87.763 -0.681 9.502 1.00 0.00 C ATOM 1211 CZ PHE A 78 87.953 0.696 9.337 1.00 0.00 C ATOM 0 H PHE A 78 81.977 -2.201 9.778 1.00 0.00 H new ATOM 0 HA PHE A 78 83.202 -0.292 7.918 1.00 0.00 H new ATOM 0 HB2 PHE A 78 83.357 -0.165 10.401 1.00 0.00 H new ATOM 0 HB3 PHE A 78 84.012 -1.788 10.477 1.00 0.00 H new ATOM 0 HD1 PHE A 78 84.709 1.713 9.520 1.00 0.00 H new ATOM 0 HD2 PHE A 78 86.326 -2.257 9.806 1.00 0.00 H new ATOM 0 HE1 PHE A 78 86.997 2.622 9.212 1.00 0.00 H new ATOM 0 HE2 PHE A 78 88.613 -1.348 9.495 1.00 0.00 H new ATOM 0 HZ PHE A 78 88.949 1.092 9.206 1.00 0.00 H new ATOM 1221 N CYS A 79 84.084 -3.388 7.752 1.00 0.00 N ATOM 1222 CA CYS A 79 84.952 -4.321 6.979 1.00 0.00 C ATOM 1223 C CYS A 79 84.858 -4.007 5.483 1.00 0.00 C ATOM 1224 O CYS A 79 85.811 -3.569 4.871 1.00 0.00 O ATOM 1225 CB CYS A 79 84.392 -5.715 7.270 1.00 0.00 C ATOM 1226 SG CYS A 79 85.727 -6.791 7.850 1.00 0.00 S ATOM 0 H CYS A 79 83.353 -3.833 8.306 1.00 0.00 H new ATOM 0 HA CYS A 79 86.002 -4.238 7.258 1.00 0.00 H new ATOM 0 HB2 CYS A 79 83.607 -5.653 8.023 1.00 0.00 H new ATOM 0 HB3 CYS A 79 83.939 -6.132 6.371 1.00 0.00 H new ATOM 0 HG CYS A 79 85.252 -7.975 8.100 1.00 0.00 H new ATOM 1232 N ALA A 80 83.715 -4.224 4.893 1.00 0.00 N ATOM 1233 CA ALA A 80 83.560 -3.935 3.439 1.00 0.00 C ATOM 1234 C ALA A 80 83.761 -2.440 3.174 1.00 0.00 C ATOM 1235 O ALA A 80 84.107 -2.035 2.081 1.00 0.00 O ATOM 1236 CB ALA A 80 82.129 -4.353 3.102 1.00 0.00 C ATOM 0 H ALA A 80 82.882 -4.589 5.354 1.00 0.00 H new ATOM 0 HA ALA A 80 84.292 -4.466 2.831 1.00 0.00 H new ATOM 0 HB1 ALA A 80 81.936 -4.171 2.045 1.00 0.00 H new ATOM 0 HB2 ALA A 80 82.000 -5.414 3.317 1.00 0.00 H new ATOM 0 HB3 ALA A 80 81.429 -3.773 3.704 1.00 0.00 H new ATOM 1242 N ALA A 81 83.552 -1.619 4.166 1.00 0.00 N ATOM 1243 CA ALA A 81 83.734 -0.152 3.969 1.00 0.00 C ATOM 1244 C ALA A 81 85.165 0.144 3.515 1.00 0.00 C ATOM 1245 O ALA A 81 85.397 0.567 2.400 1.00 0.00 O ATOM 1246 CB ALA A 81 83.465 0.469 5.340 1.00 0.00 C ATOM 0 H ALA A 81 83.263 -1.899 5.103 1.00 0.00 H new ATOM 0 HA ALA A 81 83.069 0.249 3.204 1.00 0.00 H new ATOM 0 HB1 ALA A 81 83.579 1.551 5.278 1.00 0.00 H new ATOM 0 HB2 ALA A 81 82.450 0.229 5.655 1.00 0.00 H new ATOM 0 HB3 ALA A 81 84.174 0.070 6.066 1.00 0.00 H new ATOM 1252 N PHE A 82 86.127 -0.076 4.370 1.00 0.00 N ATOM 1253 CA PHE A 82 87.542 0.192 3.983 1.00 0.00 C ATOM 1254 C PHE A 82 87.927 -0.666 2.774 1.00 0.00 C ATOM 1255 O PHE A 82 88.639 -0.229 1.893 1.00 0.00 O ATOM 1256 CB PHE A 82 88.371 -0.201 5.206 1.00 0.00 C ATOM 1257 CG PHE A 82 89.063 1.021 5.762 1.00 0.00 C ATOM 1258 CD1 PHE A 82 88.320 2.007 6.424 1.00 0.00 C ATOM 1259 CD2 PHE A 82 90.447 1.167 5.617 1.00 0.00 C ATOM 1260 CE1 PHE A 82 88.963 3.138 6.941 1.00 0.00 C ATOM 1261 CE2 PHE A 82 91.090 2.299 6.135 1.00 0.00 C ATOM 1262 CZ PHE A 82 90.347 3.284 6.797 1.00 0.00 C ATOM 0 H PHE A 82 85.995 -0.429 5.318 1.00 0.00 H new ATOM 0 HA PHE A 82 87.704 1.232 3.701 1.00 0.00 H new ATOM 0 HB2 PHE A 82 87.728 -0.645 5.966 1.00 0.00 H new ATOM 0 HB3 PHE A 82 89.108 -0.956 4.931 1.00 0.00 H new ATOM 0 HD1 PHE A 82 87.252 1.895 6.535 1.00 0.00 H new ATOM 0 HD2 PHE A 82 91.020 0.407 5.106 1.00 0.00 H new ATOM 0 HE1 PHE A 82 88.390 3.898 7.451 1.00 0.00 H new ATOM 0 HE2 PHE A 82 92.158 2.412 6.024 1.00 0.00 H new ATOM 0 HZ PHE A 82 90.842 4.157 7.197 1.00 0.00 H new ATOM 1272 N HIS A 83 87.460 -1.884 2.726 1.00 0.00 N ATOM 1273 CA HIS A 83 87.799 -2.767 1.572 1.00 0.00 C ATOM 1274 C HIS A 83 87.498 -2.045 0.257 1.00 0.00 C ATOM 1275 O HIS A 83 88.127 -2.287 -0.755 1.00 0.00 O ATOM 1276 CB HIS A 83 86.894 -3.990 1.730 1.00 0.00 C ATOM 1277 CG HIS A 83 87.577 -5.010 2.598 1.00 0.00 C ATOM 1278 ND1 HIS A 83 86.908 -5.690 3.605 1.00 0.00 N ATOM 1279 CD2 HIS A 83 88.866 -5.479 2.623 1.00 0.00 C ATOM 1280 CE1 HIS A 83 87.790 -6.523 4.187 1.00 0.00 C ATOM 1281 NE2 HIS A 83 89.000 -6.434 3.627 1.00 0.00 N ATOM 0 H HIS A 83 86.859 -2.306 3.434 1.00 0.00 H new ATOM 0 HA HIS A 83 88.854 -3.041 1.554 1.00 0.00 H new ATOM 0 HB2 HIS A 83 85.943 -3.697 2.174 1.00 0.00 H new ATOM 0 HB3 HIS A 83 86.671 -4.419 0.753 1.00 0.00 H new ATOM 0 HD2 HIS A 83 89.658 -5.156 1.963 1.00 0.00 H new ATOM 0 HE1 HIS A 83 87.549 -7.183 5.007 1.00 0.00 H new ATOM 0 HE2 HIS A 83 89.840 -6.954 3.880 1.00 0.00 H new ATOM 1289 N LEU A 84 86.541 -1.158 0.264 1.00 0.00 N ATOM 1290 CA LEU A 84 86.197 -0.418 -0.984 1.00 0.00 C ATOM 1291 C LEU A 84 87.071 0.832 -1.113 1.00 0.00 C ATOM 1292 O LEU A 84 87.661 1.085 -2.145 1.00 0.00 O ATOM 1293 CB LEU A 84 84.727 -0.029 -0.820 1.00 0.00 C ATOM 1294 CG LEU A 84 83.837 -1.216 -1.193 1.00 0.00 C ATOM 1295 CD1 LEU A 84 82.368 -0.803 -1.095 1.00 0.00 C ATOM 1296 CD2 LEU A 84 84.148 -1.655 -2.626 1.00 0.00 C ATOM 0 H LEU A 84 85.982 -0.913 1.081 1.00 0.00 H new ATOM 0 HA LEU A 84 86.363 -1.017 -1.880 1.00 0.00 H new ATOM 0 HB2 LEU A 84 84.533 0.274 0.209 1.00 0.00 H new ATOM 0 HB3 LEU A 84 84.494 0.827 -1.454 1.00 0.00 H new ATOM 0 HG LEU A 84 84.028 -2.043 -0.509 1.00 0.00 H new ATOM 0 HD11 LEU A 84 81.734 -1.649 -1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 84 82.146 -0.489 -0.075 1.00 0.00 H new ATOM 0 HD13 LEU A 84 82.176 0.024 -1.779 1.00 0.00 H new ATOM 0 HD21 LEU A 84 83.514 -2.501 -2.893 1.00 0.00 H new ATOM 0 HD22 LEU A 84 83.956 -0.828 -3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 84 85.195 -1.949 -2.697 1.00 0.00 H new ATOM 1308 N ILE A 85 87.156 1.617 -0.073 1.00 0.00 N ATOM 1309 CA ILE A 85 87.991 2.851 -0.135 1.00 0.00 C ATOM 1310 C ILE A 85 89.405 2.509 -0.617 1.00 0.00 C ATOM 1311 O ILE A 85 89.859 2.994 -1.634 1.00 0.00 O ATOM 1312 CB ILE A 85 88.021 3.377 1.301 1.00 0.00 C ATOM 1313 CG1 ILE A 85 86.688 4.058 1.620 1.00 0.00 C ATOM 1314 CG2 ILE A 85 89.158 4.388 1.455 1.00 0.00 C ATOM 1315 CD1 ILE A 85 85.816 3.112 2.448 1.00 0.00 C ATOM 0 H ILE A 85 86.683 1.457 0.817 1.00 0.00 H new ATOM 0 HA ILE A 85 87.592 3.589 -0.830 1.00 0.00 H new ATOM 0 HB ILE A 85 88.181 2.546 1.988 1.00 0.00 H new ATOM 0 HG12 ILE A 85 86.863 4.983 2.169 1.00 0.00 H new ATOM 0 HG13 ILE A 85 86.175 4.328 0.697 1.00 0.00 H new ATOM 0 HG21 ILE A 85 89.177 4.761 2.479 1.00 0.00 H new ATOM 0 HG22 ILE A 85 90.108 3.905 1.227 1.00 0.00 H new ATOM 0 HG23 ILE A 85 89.001 5.220 0.769 1.00 0.00 H new ATOM 0 HD11 ILE A 85 84.867 3.597 2.675 1.00 0.00 H new ATOM 0 HD12 ILE A 85 85.631 2.199 1.882 1.00 0.00 H new ATOM 0 HD13 ILE A 85 86.329 2.865 3.378 1.00 0.00 H new ATOM 1327 N VAL A 86 90.101 1.676 0.106 1.00 0.00 N ATOM 1328 CA VAL A 86 91.483 1.302 -0.309 1.00 0.00 C ATOM 1329 C VAL A 86 91.491 0.846 -1.772 1.00 0.00 C ATOM 1330 O VAL A 86 92.494 0.928 -2.452 1.00 0.00 O ATOM 1331 CB VAL A 86 91.872 0.148 0.613 1.00 0.00 C ATOM 1332 CG1 VAL A 86 93.182 -0.475 0.127 1.00 0.00 C ATOM 1333 CG2 VAL A 86 92.057 0.676 2.037 1.00 0.00 C ATOM 0 H VAL A 86 89.773 1.238 0.967 1.00 0.00 H new ATOM 0 HA VAL A 86 92.178 2.138 -0.233 1.00 0.00 H new ATOM 0 HB VAL A 86 91.086 -0.607 0.603 1.00 0.00 H new ATOM 0 HG11 VAL A 86 93.459 -1.298 0.785 1.00 0.00 H new ATOM 0 HG12 VAL A 86 93.052 -0.850 -0.888 1.00 0.00 H new ATOM 0 HG13 VAL A 86 93.969 0.279 0.137 1.00 0.00 H new ATOM 0 HG21 VAL A 86 92.335 -0.146 2.697 1.00 0.00 H new ATOM 0 HG22 VAL A 86 92.844 1.430 2.046 1.00 0.00 H new ATOM 0 HG23 VAL A 86 91.124 1.121 2.384 1.00 0.00 H new ATOM 1343 N ALA A 87 90.380 0.367 -2.258 1.00 0.00 N ATOM 1344 CA ALA A 87 90.324 -0.091 -3.676 1.00 0.00 C ATOM 1345 C ALA A 87 90.406 1.109 -4.621 1.00 0.00 C ATOM 1346 O ALA A 87 91.250 1.167 -5.494 1.00 0.00 O ATOM 1347 CB ALA A 87 88.971 -0.791 -3.812 1.00 0.00 C ATOM 0 H ALA A 87 89.509 0.273 -1.736 1.00 0.00 H new ATOM 0 HA ALA A 87 91.152 -0.753 -3.931 1.00 0.00 H new ATOM 0 HB1 ALA A 87 88.852 -1.158 -4.831 1.00 0.00 H new ATOM 0 HB2 ALA A 87 88.923 -1.629 -3.116 1.00 0.00 H new ATOM 0 HB3 ALA A 87 88.172 -0.085 -3.585 1.00 0.00 H new