USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=18 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= -4.2! C(o=-8.2!,f=-6.5!) USER MOD Set 1.2: A 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: A 83 HIS : no HE2:sc= -2.33! C(o=-6.5!,f=-14!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.102 F(o=-0.88,f=-0.1) USER MOD Single : A 27 GLN : amide:sc= -5.17! C(o=-5.2!,f=-7.7!) USER MOD Single : A 30 SER OG : rot 180:sc= -0.112 USER MOD Single : A 32 GLN : amide:sc= -3.83! C(o=-3.8!,f=-6.2!) USER MOD Single : A 36 SER OG : rot 68:sc= 1.11 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 169:sc= -1.12 (180deg=-1.33) USER MOD Single : A 46 ASN : amide:sc= -0.0888 X(o=-0.089,f=0) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc=-0.00954 USER MOD Single : A 65 SER OG : rot 180:sc= -0.752 USER MOD Single : A 69 CYS SG : rot 180:sc= -0.0245 USER MOD Single : A 74 THR OG1 : rot 180:sc= -2.11! USER MOD Single : A 79 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 277 N GLU A 19 95.898 -10.696 7.832 1.00 0.00 N ATOM 278 CA GLU A 19 96.955 -9.893 7.163 1.00 0.00 C ATOM 279 C GLU A 19 96.406 -8.496 6.894 1.00 0.00 C ATOM 280 O GLU A 19 97.126 -7.517 6.883 1.00 0.00 O ATOM 281 CB GLU A 19 97.248 -10.621 5.850 1.00 0.00 C ATOM 282 CG GLU A 19 98.346 -11.663 6.076 1.00 0.00 C ATOM 283 CD GLU A 19 99.564 -11.317 5.217 1.00 0.00 C ATOM 284 OE1 GLU A 19 99.770 -10.143 4.961 1.00 0.00 O ATOM 285 OE2 GLU A 19 100.270 -12.234 4.830 1.00 0.00 O ATOM 0 HA GLU A 19 97.859 -9.790 7.764 1.00 0.00 H new ATOM 0 HB2 GLU A 19 96.344 -11.105 5.481 1.00 0.00 H new ATOM 0 HB3 GLU A 19 97.561 -9.907 5.088 1.00 0.00 H new ATOM 0 HG2 GLU A 19 98.626 -11.689 7.129 1.00 0.00 H new ATOM 0 HG3 GLU A 19 97.978 -12.656 5.820 1.00 0.00 H new ATOM 292 N GLN A 20 95.122 -8.407 6.693 1.00 0.00 N ATOM 293 CA GLN A 20 94.485 -7.090 6.438 1.00 0.00 C ATOM 294 C GLN A 20 93.329 -6.883 7.419 1.00 0.00 C ATOM 295 O GLN A 20 92.990 -5.771 7.768 1.00 0.00 O ATOM 296 CB GLN A 20 93.974 -7.165 4.997 1.00 0.00 C ATOM 297 CG GLN A 20 92.702 -8.015 4.939 1.00 0.00 C ATOM 298 CD GLN A 20 92.095 -7.930 3.538 1.00 0.00 C ATOM 299 OE1 GLN A 20 90.855 -8.289 3.354 1.00 0.00 O flip ATOM 300 NE2 GLN A 20 92.757 -7.531 2.599 1.00 0.00 N flip ATOM 0 H GLN A 20 94.481 -9.201 6.695 1.00 0.00 H new ATOM 0 HA GLN A 20 95.173 -6.256 6.572 1.00 0.00 H new ATOM 0 HB2 GLN A 20 93.769 -6.162 4.622 1.00 0.00 H new ATOM 0 HB3 GLN A 20 94.740 -7.596 4.352 1.00 0.00 H new ATOM 0 HG2 GLN A 20 92.933 -9.052 5.184 1.00 0.00 H new ATOM 0 HG3 GLN A 20 91.984 -7.665 5.680 1.00 0.00 H new ATOM 0 HE21 GLN A 20 93.727 -7.250 2.742 1.00 0.00 H new ATOM 0 HE22 GLN A 20 92.342 -7.477 1.669 1.00 0.00 H new ATOM 309 N ARG A 21 92.724 -7.951 7.873 1.00 0.00 N ATOM 310 CA ARG A 21 91.595 -7.821 8.835 1.00 0.00 C ATOM 311 C ARG A 21 92.107 -7.263 10.163 1.00 0.00 C ATOM 312 O ARG A 21 91.449 -6.476 10.811 1.00 0.00 O ATOM 313 CB ARG A 21 91.066 -9.244 9.013 1.00 0.00 C ATOM 314 CG ARG A 21 90.019 -9.267 10.128 1.00 0.00 C ATOM 315 CD ARG A 21 89.327 -10.632 10.147 1.00 0.00 C ATOM 316 NE ARG A 21 88.951 -10.852 11.573 1.00 0.00 N ATOM 317 CZ ARG A 21 87.695 -10.989 11.902 1.00 0.00 C ATOM 318 NH1 ARG A 21 86.933 -9.935 12.018 1.00 0.00 N ATOM 319 NH2 ARG A 21 87.202 -12.178 12.115 1.00 0.00 N ATOM 0 H ARG A 21 92.966 -8.908 7.617 1.00 0.00 H new ATOM 0 HA ARG A 21 90.819 -7.142 8.483 1.00 0.00 H new ATOM 0 HB2 ARG A 21 90.627 -9.599 8.081 1.00 0.00 H new ATOM 0 HB3 ARG A 21 91.886 -9.920 9.256 1.00 0.00 H new ATOM 0 HG2 ARG A 21 90.492 -9.073 11.091 1.00 0.00 H new ATOM 0 HG3 ARG A 21 89.285 -8.477 9.969 1.00 0.00 H new ATOM 0 HD2 ARG A 21 88.449 -10.639 9.501 1.00 0.00 H new ATOM 0 HD3 ARG A 21 89.992 -11.417 9.788 1.00 0.00 H new ATOM 0 HE ARG A 21 89.674 -10.895 12.291 1.00 0.00 H new ATOM 0 HH11 ARG A 21 87.319 -9.006 11.852 1.00 0.00 H new ATOM 0 HH12 ARG A 21 85.952 -10.041 12.275 1.00 0.00 H new ATOM 0 HH21 ARG A 21 87.798 -13.001 12.025 1.00 0.00 H new ATOM 0 HH22 ARG A 21 86.221 -12.285 12.372 1.00 0.00 H new ATOM 333 N GLU A 22 93.282 -7.658 10.569 1.00 0.00 N ATOM 334 CA GLU A 22 93.837 -7.138 11.850 1.00 0.00 C ATOM 335 C GLU A 22 94.126 -5.642 11.708 1.00 0.00 C ATOM 336 O GLU A 22 93.976 -4.877 12.641 1.00 0.00 O ATOM 337 CB GLU A 22 95.131 -7.923 12.072 1.00 0.00 C ATOM 338 CG GLU A 22 94.838 -9.161 12.922 1.00 0.00 C ATOM 339 CD GLU A 22 95.436 -8.974 14.319 1.00 0.00 C ATOM 340 OE1 GLU A 22 95.537 -7.838 14.750 1.00 0.00 O ATOM 341 OE2 GLU A 22 95.782 -9.970 14.931 1.00 0.00 O ATOM 0 H GLU A 22 93.880 -8.317 10.071 1.00 0.00 H new ATOM 0 HA GLU A 22 93.150 -7.258 12.688 1.00 0.00 H new ATOM 0 HB2 GLU A 22 95.558 -8.219 11.114 1.00 0.00 H new ATOM 0 HB3 GLU A 22 95.870 -7.294 12.569 1.00 0.00 H new ATOM 0 HG2 GLU A 22 93.762 -9.320 12.994 1.00 0.00 H new ATOM 0 HG3 GLU A 22 95.260 -10.048 12.450 1.00 0.00 H new ATOM 348 N TYR A 23 94.532 -5.223 10.541 1.00 0.00 N ATOM 349 CA TYR A 23 94.824 -3.779 10.322 1.00 0.00 C ATOM 350 C TYR A 23 93.518 -3.013 10.097 1.00 0.00 C ATOM 351 O TYR A 23 93.436 -1.822 10.322 1.00 0.00 O ATOM 352 CB TYR A 23 95.690 -3.739 9.063 1.00 0.00 C ATOM 353 CG TYR A 23 96.901 -2.872 9.311 1.00 0.00 C ATOM 354 CD1 TYR A 23 96.775 -1.477 9.309 1.00 0.00 C ATOM 355 CD2 TYR A 23 98.148 -3.463 9.539 1.00 0.00 C ATOM 356 CE1 TYR A 23 97.899 -0.674 9.538 1.00 0.00 C ATOM 357 CE2 TYR A 23 99.271 -2.660 9.768 1.00 0.00 C ATOM 358 CZ TYR A 23 99.148 -1.265 9.767 1.00 0.00 C ATOM 359 OH TYR A 23 100.255 -0.474 9.991 1.00 0.00 O ATOM 0 H TYR A 23 94.674 -5.821 9.727 1.00 0.00 H new ATOM 0 HA TYR A 23 95.324 -3.320 11.175 1.00 0.00 H new ATOM 0 HB2 TYR A 23 96.001 -4.748 8.791 1.00 0.00 H new ATOM 0 HB3 TYR A 23 95.114 -3.346 8.225 1.00 0.00 H new ATOM 0 HD1 TYR A 23 95.812 -1.021 9.131 1.00 0.00 H new ATOM 0 HD2 TYR A 23 98.244 -4.539 9.538 1.00 0.00 H new ATOM 0 HE1 TYR A 23 97.803 0.402 9.538 1.00 0.00 H new ATOM 0 HE2 TYR A 23 100.233 -3.117 9.946 1.00 0.00 H new ATOM 0 HH TYR A 23 101.040 -1.043 10.133 1.00 0.00 H new ATOM 369 N TYR A 24 92.493 -3.691 9.656 1.00 0.00 N ATOM 370 CA TYR A 24 91.191 -3.009 9.418 1.00 0.00 C ATOM 371 C TYR A 24 90.500 -2.731 10.757 1.00 0.00 C ATOM 372 O TYR A 24 90.004 -1.648 10.999 1.00 0.00 O ATOM 373 CB TYR A 24 90.369 -3.996 8.582 1.00 0.00 C ATOM 374 CG TYR A 24 90.776 -3.897 7.128 1.00 0.00 C ATOM 375 CD1 TYR A 24 90.961 -2.641 6.538 1.00 0.00 C ATOM 376 CD2 TYR A 24 90.968 -5.062 6.369 1.00 0.00 C ATOM 377 CE1 TYR A 24 91.337 -2.547 5.194 1.00 0.00 C ATOM 378 CE2 TYR A 24 91.345 -4.965 5.024 1.00 0.00 C ATOM 379 CZ TYR A 24 91.529 -3.708 4.437 1.00 0.00 C ATOM 380 OH TYR A 24 91.901 -3.614 3.111 1.00 0.00 O ATOM 0 H TYR A 24 92.502 -4.690 9.450 1.00 0.00 H new ATOM 0 HA TYR A 24 91.308 -2.052 8.910 1.00 0.00 H new ATOM 0 HB2 TYR A 24 90.525 -5.012 8.945 1.00 0.00 H new ATOM 0 HB3 TYR A 24 89.306 -3.779 8.687 1.00 0.00 H new ATOM 0 HD1 TYR A 24 90.813 -1.744 7.121 1.00 0.00 H new ATOM 0 HD2 TYR A 24 90.825 -6.032 6.822 1.00 0.00 H new ATOM 0 HE1 TYR A 24 91.479 -1.577 4.740 1.00 0.00 H new ATOM 0 HE2 TYR A 24 91.494 -5.861 4.439 1.00 0.00 H new ATOM 0 HH TYR A 24 91.992 -4.513 2.732 1.00 0.00 H new ATOM 390 N VAL A 25 90.471 -3.700 11.628 1.00 0.00 N ATOM 391 CA VAL A 25 89.819 -3.496 12.953 1.00 0.00 C ATOM 392 C VAL A 25 90.692 -2.600 13.834 1.00 0.00 C ATOM 393 O VAL A 25 90.210 -1.920 14.718 1.00 0.00 O ATOM 394 CB VAL A 25 89.705 -4.897 13.556 1.00 0.00 C ATOM 395 CG1 VAL A 25 88.999 -4.815 14.911 1.00 0.00 C ATOM 396 CG2 VAL A 25 88.895 -5.791 12.615 1.00 0.00 C ATOM 0 H VAL A 25 90.871 -4.627 11.480 1.00 0.00 H new ATOM 0 HA VAL A 25 88.847 -3.010 12.868 1.00 0.00 H new ATOM 0 HB VAL A 25 90.702 -5.316 13.691 1.00 0.00 H new ATOM 0 HG11 VAL A 25 88.918 -5.814 15.340 1.00 0.00 H new ATOM 0 HG12 VAL A 25 89.573 -4.177 15.583 1.00 0.00 H new ATOM 0 HG13 VAL A 25 88.002 -4.396 14.777 1.00 0.00 H new ATOM 0 HG21 VAL A 25 88.813 -6.790 13.043 1.00 0.00 H new ATOM 0 HG22 VAL A 25 87.898 -5.370 12.482 1.00 0.00 H new ATOM 0 HG23 VAL A 25 89.396 -5.851 11.649 1.00 0.00 H new ATOM 406 N ASN A 26 91.977 -2.593 13.598 1.00 0.00 N ATOM 407 CA ASN A 26 92.881 -1.739 14.421 1.00 0.00 C ATOM 408 C ASN A 26 92.537 -0.260 14.223 1.00 0.00 C ATOM 409 O ASN A 26 92.684 0.547 15.119 1.00 0.00 O ATOM 410 CB ASN A 26 94.289 -2.039 13.903 1.00 0.00 C ATOM 411 CG ASN A 26 95.167 -2.521 15.059 1.00 0.00 C ATOM 412 OD1 ASN A 26 94.984 -2.027 16.254 1.00 0.00 O flip ATOM 413 ND2 ASN A 26 96.032 -3.355 14.874 1.00 0.00 N flip ATOM 0 H ASN A 26 92.439 -3.141 12.872 1.00 0.00 H new ATOM 0 HA ASN A 26 92.787 -1.945 15.487 1.00 0.00 H new ATOM 0 HB2 ASN A 26 94.247 -2.799 13.123 1.00 0.00 H new ATOM 0 HB3 ASN A 26 94.720 -1.145 13.453 1.00 0.00 H new ATOM 0 HD21 ASN A 26 96.176 -3.742 13.941 1.00 0.00 H new ATOM 0 HD22 ASN A 26 96.613 -3.668 15.651 1.00 0.00 H new ATOM 420 N GLN A 27 92.076 0.102 13.056 1.00 0.00 N ATOM 421 CA GLN A 27 91.717 1.525 12.803 1.00 0.00 C ATOM 422 C GLN A 27 90.337 1.819 13.407 1.00 0.00 C ATOM 423 O GLN A 27 90.176 2.724 14.202 1.00 0.00 O ATOM 424 CB GLN A 27 91.714 1.651 11.271 1.00 0.00 C ATOM 425 CG GLN A 27 90.594 2.587 10.806 1.00 0.00 C ATOM 426 CD GLN A 27 90.876 4.008 11.299 1.00 0.00 C ATOM 427 OE1 GLN A 27 90.833 4.273 12.484 1.00 0.00 O ATOM 428 NE2 GLN A 27 91.164 4.941 10.433 1.00 0.00 N ATOM 0 H GLN A 27 91.933 -0.528 12.267 1.00 0.00 H new ATOM 0 HA GLN A 27 92.407 2.238 13.256 1.00 0.00 H new ATOM 0 HB2 GLN A 27 92.677 2.031 10.931 1.00 0.00 H new ATOM 0 HB3 GLN A 27 91.583 0.667 10.821 1.00 0.00 H new ATOM 0 HG2 GLN A 27 90.525 2.576 9.718 1.00 0.00 H new ATOM 0 HG3 GLN A 27 89.634 2.241 11.190 1.00 0.00 H new ATOM 0 HE21 GLN A 27 91.200 4.720 9.438 1.00 0.00 H new ATOM 0 HE22 GLN A 27 91.353 5.892 10.751 1.00 0.00 H new ATOM 437 N PHE A 28 89.346 1.054 13.040 1.00 0.00 N ATOM 438 CA PHE A 28 87.982 1.282 13.598 1.00 0.00 C ATOM 439 C PHE A 28 88.036 1.195 15.126 1.00 0.00 C ATOM 440 O PHE A 28 87.139 1.638 15.816 1.00 0.00 O ATOM 441 CB PHE A 28 87.126 0.156 13.004 1.00 0.00 C ATOM 442 CG PHE A 28 85.826 0.016 13.768 1.00 0.00 C ATOM 443 CD1 PHE A 28 85.825 -0.480 15.081 1.00 0.00 C ATOM 444 CD2 PHE A 28 84.617 0.369 13.155 1.00 0.00 C ATOM 445 CE1 PHE A 28 84.618 -0.618 15.776 1.00 0.00 C ATOM 446 CE2 PHE A 28 83.411 0.232 13.854 1.00 0.00 C ATOM 447 CZ PHE A 28 83.411 -0.262 15.164 1.00 0.00 C ATOM 0 H PHE A 28 89.421 0.281 12.378 1.00 0.00 H new ATOM 0 HA PHE A 28 87.575 2.263 13.352 1.00 0.00 H new ATOM 0 HB2 PHE A 28 86.917 0.365 11.955 1.00 0.00 H new ATOM 0 HB3 PHE A 28 87.677 -0.784 13.038 1.00 0.00 H new ATOM 0 HD1 PHE A 28 86.756 -0.755 15.555 1.00 0.00 H new ATOM 0 HD2 PHE A 28 84.615 0.747 12.143 1.00 0.00 H new ATOM 0 HE1 PHE A 28 84.618 -1.000 16.786 1.00 0.00 H new ATOM 0 HE2 PHE A 28 82.480 0.508 13.382 1.00 0.00 H new ATOM 0 HZ PHE A 28 82.480 -0.368 15.702 1.00 0.00 H new ATOM 457 N ARG A 29 89.088 0.631 15.658 1.00 0.00 N ATOM 458 CA ARG A 29 89.208 0.518 17.140 1.00 0.00 C ATOM 459 C ARG A 29 89.449 1.899 17.754 1.00 0.00 C ATOM 460 O ARG A 29 88.810 2.283 18.714 1.00 0.00 O ATOM 461 CB ARG A 29 90.418 -0.388 17.372 1.00 0.00 C ATOM 462 CG ARG A 29 89.942 -1.798 17.729 1.00 0.00 C ATOM 463 CD ARG A 29 91.155 -2.702 17.967 1.00 0.00 C ATOM 464 NE ARG A 29 90.581 -4.024 18.344 1.00 0.00 N ATOM 465 CZ ARG A 29 91.306 -4.887 19.000 1.00 0.00 C ATOM 466 NH1 ARG A 29 92.256 -5.540 18.390 1.00 0.00 N ATOM 467 NH2 ARG A 29 91.080 -5.097 20.269 1.00 0.00 N ATOM 0 H ARG A 29 89.870 0.244 15.129 1.00 0.00 H new ATOM 0 HA ARG A 29 88.304 0.117 17.599 1.00 0.00 H new ATOM 0 HB2 ARG A 29 91.039 -0.419 16.477 1.00 0.00 H new ATOM 0 HB3 ARG A 29 91.036 0.012 18.175 1.00 0.00 H new ATOM 0 HG2 ARG A 29 89.317 -1.767 18.622 1.00 0.00 H new ATOM 0 HG3 ARG A 29 89.328 -2.201 16.924 1.00 0.00 H new ATOM 0 HD2 ARG A 29 91.771 -2.780 17.071 1.00 0.00 H new ATOM 0 HD3 ARG A 29 91.792 -2.308 18.759 1.00 0.00 H new ATOM 0 HE ARG A 29 89.621 -4.254 18.089 1.00 0.00 H new ATOM 0 HH11 ARG A 29 92.433 -5.376 17.399 1.00 0.00 H new ATOM 0 HH12 ARG A 29 92.822 -6.215 18.904 1.00 0.00 H new ATOM 0 HH21 ARG A 29 90.337 -4.586 20.746 1.00 0.00 H new ATOM 0 HH22 ARG A 29 91.646 -5.772 20.783 1.00 0.00 H new ATOM 481 N SER A 30 90.363 2.652 17.206 1.00 0.00 N ATOM 482 CA SER A 30 90.640 4.009 17.756 1.00 0.00 C ATOM 483 C SER A 30 89.321 4.742 18.008 1.00 0.00 C ATOM 484 O SER A 30 89.131 5.373 19.027 1.00 0.00 O ATOM 485 CB SER A 30 91.457 4.717 16.674 1.00 0.00 C ATOM 486 OG SER A 30 90.850 5.964 16.362 1.00 0.00 O ATOM 0 H SER A 30 90.930 2.386 16.401 1.00 0.00 H new ATOM 0 HA SER A 30 91.175 3.976 18.705 1.00 0.00 H new ATOM 0 HB2 SER A 30 92.479 4.874 17.019 1.00 0.00 H new ATOM 0 HB3 SER A 30 91.514 4.095 15.781 1.00 0.00 H new ATOM 0 HG SER A 30 91.374 6.419 15.670 1.00 0.00 H new ATOM 492 N LEU A 31 88.406 4.655 17.082 1.00 0.00 N ATOM 493 CA LEU A 31 87.094 5.338 17.259 1.00 0.00 C ATOM 494 C LEU A 31 86.153 4.451 18.078 1.00 0.00 C ATOM 495 O LEU A 31 85.226 4.923 18.707 1.00 0.00 O ATOM 496 CB LEU A 31 86.549 5.532 15.843 1.00 0.00 C ATOM 497 CG LEU A 31 87.607 6.210 14.969 1.00 0.00 C ATOM 498 CD1 LEU A 31 87.500 5.683 13.537 1.00 0.00 C ATOM 499 CD2 LEU A 31 87.378 7.723 14.974 1.00 0.00 C ATOM 0 H LEU A 31 88.511 4.139 16.208 1.00 0.00 H new ATOM 0 HA LEU A 31 87.188 6.286 17.789 1.00 0.00 H new ATOM 0 HB2 LEU A 31 86.273 4.569 15.414 1.00 0.00 H new ATOM 0 HB3 LEU A 31 85.644 6.139 15.872 1.00 0.00 H new ATOM 0 HG LEU A 31 88.599 5.991 15.363 1.00 0.00 H new ATOM 0 HD11 LEU A 31 88.253 6.166 12.914 1.00 0.00 H new ATOM 0 HD12 LEU A 31 87.662 4.605 13.533 1.00 0.00 H new ATOM 0 HD13 LEU A 31 86.508 5.902 13.142 1.00 0.00 H new ATOM 0 HD21 LEU A 31 88.131 8.207 14.352 1.00 0.00 H new ATOM 0 HD22 LEU A 31 86.386 7.942 14.579 1.00 0.00 H new ATOM 0 HD23 LEU A 31 87.454 8.099 15.994 1.00 0.00 H new ATOM 511 N GLN A 32 86.387 3.166 18.072 1.00 0.00 N ATOM 512 CA GLN A 32 85.513 2.239 18.844 1.00 0.00 C ATOM 513 C GLN A 32 86.289 0.974 19.219 1.00 0.00 C ATOM 514 O GLN A 32 86.319 0.019 18.469 1.00 0.00 O ATOM 515 CB GLN A 32 84.361 1.899 17.899 1.00 0.00 C ATOM 516 CG GLN A 32 83.028 2.217 18.580 1.00 0.00 C ATOM 517 CD GLN A 32 82.970 3.707 18.922 1.00 0.00 C ATOM 518 OE1 GLN A 32 82.720 4.531 18.064 1.00 0.00 O ATOM 519 NE2 GLN A 32 83.191 4.090 20.150 1.00 0.00 N ATOM 0 H GLN A 32 87.149 2.718 17.563 1.00 0.00 H new ATOM 0 HA GLN A 32 85.159 2.684 19.774 1.00 0.00 H new ATOM 0 HB2 GLN A 32 84.454 2.470 16.975 1.00 0.00 H new ATOM 0 HB3 GLN A 32 84.400 0.844 17.627 1.00 0.00 H new ATOM 0 HG2 GLN A 32 82.200 1.952 17.923 1.00 0.00 H new ATOM 0 HG3 GLN A 32 82.919 1.621 19.486 1.00 0.00 H new ATOM 0 HE21 GLN A 32 83.401 3.399 20.870 1.00 0.00 H new ATOM 0 HE22 GLN A 32 83.154 5.081 20.390 1.00 0.00 H new ATOM 528 N PRO A 33 86.891 1.015 20.374 1.00 0.00 N ATOM 529 CA PRO A 33 87.681 -0.142 20.861 1.00 0.00 C ATOM 530 C PRO A 33 86.803 -1.392 20.937 1.00 0.00 C ATOM 531 O PRO A 33 87.180 -2.458 20.489 1.00 0.00 O ATOM 532 CB PRO A 33 88.145 0.281 22.256 1.00 0.00 C ATOM 533 CG PRO A 33 87.982 1.770 22.299 1.00 0.00 C ATOM 534 CD PRO A 33 86.896 2.130 21.323 1.00 0.00 C ATOM 0 HA PRO A 33 88.515 -0.390 20.204 1.00 0.00 H new ATOM 0 HB2 PRO A 33 87.549 -0.201 23.031 1.00 0.00 H new ATOM 0 HB3 PRO A 33 89.183 -0.005 22.428 1.00 0.00 H new ATOM 0 HG2 PRO A 33 87.719 2.099 23.304 1.00 0.00 H new ATOM 0 HG3 PRO A 33 88.916 2.266 22.035 1.00 0.00 H new ATOM 0 HD2 PRO A 33 85.932 2.236 21.820 1.00 0.00 H new ATOM 0 HD3 PRO A 33 87.104 3.077 20.825 1.00 0.00 H new ATOM 542 N ASP A 34 85.635 -1.268 21.497 1.00 0.00 N ATOM 543 CA ASP A 34 84.728 -2.447 21.600 1.00 0.00 C ATOM 544 C ASP A 34 84.660 -3.179 20.256 1.00 0.00 C ATOM 545 O ASP A 34 84.181 -2.637 19.280 1.00 0.00 O ATOM 546 CB ASP A 34 83.361 -1.867 21.966 1.00 0.00 C ATOM 547 CG ASP A 34 82.436 -2.993 22.429 1.00 0.00 C ATOM 548 OD1 ASP A 34 82.002 -3.762 21.587 1.00 0.00 O ATOM 549 OD2 ASP A 34 82.177 -3.068 23.619 1.00 0.00 O ATOM 0 H ASP A 34 85.267 -0.401 21.889 1.00 0.00 H new ATOM 0 HA ASP A 34 85.073 -3.170 22.339 1.00 0.00 H new ATOM 0 HB2 ASP A 34 83.469 -1.123 22.755 1.00 0.00 H new ATOM 0 HB3 ASP A 34 82.928 -1.357 21.105 1.00 0.00 H new ATOM 554 N PRO A 35 85.144 -4.392 20.253 1.00 0.00 N ATOM 555 CA PRO A 35 85.138 -5.210 19.014 1.00 0.00 C ATOM 556 C PRO A 35 83.701 -5.441 18.535 1.00 0.00 C ATOM 557 O PRO A 35 83.419 -5.423 17.353 1.00 0.00 O ATOM 558 CB PRO A 35 85.789 -6.530 19.432 1.00 0.00 C ATOM 559 CG PRO A 35 85.752 -6.542 20.929 1.00 0.00 C ATOM 560 CD PRO A 35 85.732 -5.109 21.385 1.00 0.00 C ATOM 0 HA PRO A 35 85.665 -4.730 18.189 1.00 0.00 H new ATOM 0 HB2 PRO A 35 85.248 -7.382 19.020 1.00 0.00 H new ATOM 0 HB3 PRO A 35 86.813 -6.595 19.065 1.00 0.00 H new ATOM 0 HG2 PRO A 35 84.870 -7.072 21.288 1.00 0.00 H new ATOM 0 HG3 PRO A 35 86.622 -7.062 21.331 1.00 0.00 H new ATOM 0 HD2 PRO A 35 85.137 -4.985 22.290 1.00 0.00 H new ATOM 0 HD3 PRO A 35 86.735 -4.747 21.611 1.00 0.00 H new ATOM 568 N SER A 36 82.792 -5.658 19.444 1.00 0.00 N ATOM 569 CA SER A 36 81.376 -5.889 19.043 1.00 0.00 C ATOM 570 C SER A 36 80.580 -4.588 19.155 1.00 0.00 C ATOM 571 O SER A 36 79.631 -4.491 19.910 1.00 0.00 O ATOM 572 CB SER A 36 80.849 -6.928 20.032 1.00 0.00 C ATOM 573 OG SER A 36 80.592 -6.299 21.281 1.00 0.00 O ATOM 0 H SER A 36 82.968 -5.685 20.448 1.00 0.00 H new ATOM 0 HA SER A 36 81.287 -6.229 18.011 1.00 0.00 H new ATOM 0 HB2 SER A 36 79.937 -7.384 19.647 1.00 0.00 H new ATOM 0 HB3 SER A 36 81.577 -7.729 20.158 1.00 0.00 H new ATOM 0 HG SER A 36 79.832 -5.687 21.189 1.00 0.00 H new ATOM 579 N SER A 37 80.958 -3.583 18.413 1.00 0.00 N ATOM 580 CA SER A 37 80.222 -2.288 18.483 1.00 0.00 C ATOM 581 C SER A 37 80.273 -1.564 17.134 1.00 0.00 C ATOM 582 O SER A 37 81.106 -1.844 16.295 1.00 0.00 O ATOM 583 CB SER A 37 80.952 -1.478 19.552 1.00 0.00 C ATOM 584 OG SER A 37 80.216 -0.295 19.831 1.00 0.00 O ATOM 0 H SER A 37 81.743 -3.602 17.762 1.00 0.00 H new ATOM 0 HA SER A 37 79.168 -2.429 18.722 1.00 0.00 H new ATOM 0 HB2 SER A 37 81.066 -2.071 20.459 1.00 0.00 H new ATOM 0 HB3 SER A 37 81.955 -1.223 19.210 1.00 0.00 H new ATOM 0 HG SER A 37 80.682 0.226 20.518 1.00 0.00 H new ATOM 590 N PHE A 38 79.383 -0.632 16.925 1.00 0.00 N ATOM 591 CA PHE A 38 79.364 0.123 15.638 1.00 0.00 C ATOM 592 C PHE A 38 79.853 1.558 15.865 1.00 0.00 C ATOM 593 O PHE A 38 79.617 2.144 16.902 1.00 0.00 O ATOM 594 CB PHE A 38 77.894 0.133 15.217 1.00 0.00 C ATOM 595 CG PHE A 38 77.093 0.935 16.216 1.00 0.00 C ATOM 596 CD1 PHE A 38 77.150 2.334 16.196 1.00 0.00 C ATOM 597 CD2 PHE A 38 76.295 0.280 17.160 1.00 0.00 C ATOM 598 CE1 PHE A 38 76.409 3.078 17.122 1.00 0.00 C ATOM 599 CE2 PHE A 38 75.553 1.023 18.087 1.00 0.00 C ATOM 600 CZ PHE A 38 75.610 2.422 18.067 1.00 0.00 C ATOM 0 H PHE A 38 78.663 -0.359 17.594 1.00 0.00 H new ATOM 0 HA PHE A 38 80.010 -0.325 14.883 1.00 0.00 H new ATOM 0 HB2 PHE A 38 77.792 0.565 14.221 1.00 0.00 H new ATOM 0 HB3 PHE A 38 77.513 -0.887 15.163 1.00 0.00 H new ATOM 0 HD1 PHE A 38 77.766 2.839 15.466 1.00 0.00 H new ATOM 0 HD2 PHE A 38 76.251 -0.799 17.174 1.00 0.00 H new ATOM 0 HE1 PHE A 38 76.453 4.157 17.108 1.00 0.00 H new ATOM 0 HE2 PHE A 38 74.938 0.517 18.816 1.00 0.00 H new ATOM 0 HZ PHE A 38 75.037 2.996 18.781 1.00 0.00 H new ATOM 610 N ILE A 39 80.519 2.136 14.901 1.00 0.00 N ATOM 611 CA ILE A 39 81.000 3.539 15.070 1.00 0.00 C ATOM 612 C ILE A 39 79.924 4.508 14.576 1.00 0.00 C ATOM 613 O ILE A 39 79.047 4.140 13.821 1.00 0.00 O ATOM 614 CB ILE A 39 82.260 3.640 14.205 1.00 0.00 C ATOM 615 CG1 ILE A 39 83.449 3.064 14.973 1.00 0.00 C ATOM 616 CG2 ILE A 39 82.546 5.107 13.868 1.00 0.00 C ATOM 617 CD1 ILE A 39 84.677 3.024 14.061 1.00 0.00 C ATOM 0 H ILE A 39 80.750 1.700 14.008 1.00 0.00 H new ATOM 0 HA ILE A 39 81.211 3.789 16.110 1.00 0.00 H new ATOM 0 HB ILE A 39 82.105 3.080 13.283 1.00 0.00 H new ATOM 0 HG12 ILE A 39 83.656 3.673 15.853 1.00 0.00 H new ATOM 0 HG13 ILE A 39 83.214 2.061 15.328 1.00 0.00 H new ATOM 0 HG21 ILE A 39 83.443 5.171 13.253 1.00 0.00 H new ATOM 0 HG22 ILE A 39 81.701 5.526 13.322 1.00 0.00 H new ATOM 0 HG23 ILE A 39 82.697 5.669 14.789 1.00 0.00 H new ATOM 0 HD11 ILE A 39 85.524 2.613 14.610 1.00 0.00 H new ATOM 0 HD12 ILE A 39 84.467 2.396 13.195 1.00 0.00 H new ATOM 0 HD13 ILE A 39 84.916 4.034 13.728 1.00 0.00 H new ATOM 629 N SER A 40 79.981 5.740 14.991 1.00 0.00 N ATOM 630 CA SER A 40 78.955 6.717 14.534 1.00 0.00 C ATOM 631 C SER A 40 78.990 6.842 13.008 1.00 0.00 C ATOM 632 O SER A 40 79.722 6.142 12.335 1.00 0.00 O ATOM 633 CB SER A 40 79.342 8.039 15.194 1.00 0.00 C ATOM 634 OG SER A 40 78.469 8.290 16.289 1.00 0.00 O ATOM 0 H SER A 40 80.689 6.113 15.624 1.00 0.00 H new ATOM 0 HA SER A 40 77.944 6.412 14.804 1.00 0.00 H new ATOM 0 HB2 SER A 40 80.375 7.998 15.539 1.00 0.00 H new ATOM 0 HB3 SER A 40 79.280 8.852 14.471 1.00 0.00 H new ATOM 0 HG SER A 40 78.715 9.137 16.716 1.00 0.00 H new ATOM 640 N GLY A 41 78.208 7.729 12.457 1.00 0.00 N ATOM 641 CA GLY A 41 78.198 7.898 10.977 1.00 0.00 C ATOM 642 C GLY A 41 79.218 8.966 10.583 1.00 0.00 C ATOM 643 O GLY A 41 80.357 8.669 10.286 1.00 0.00 O ATOM 0 H GLY A 41 77.575 8.344 12.968 1.00 0.00 H new ATOM 0 HA2 GLY A 41 78.438 6.953 10.490 1.00 0.00 H new ATOM 0 HA3 GLY A 41 77.203 8.187 10.639 1.00 0.00 H new ATOM 647 N SER A 42 78.820 10.209 10.581 1.00 0.00 N ATOM 648 CA SER A 42 79.774 11.292 10.209 1.00 0.00 C ATOM 649 C SER A 42 81.104 11.088 10.936 1.00 0.00 C ATOM 650 O SER A 42 82.147 11.510 10.476 1.00 0.00 O ATOM 651 CB SER A 42 79.103 12.586 10.669 1.00 0.00 C ATOM 652 OG SER A 42 79.952 13.687 10.373 1.00 0.00 O ATOM 0 H SER A 42 77.879 10.521 10.820 1.00 0.00 H new ATOM 0 HA SER A 42 79.992 11.306 9.141 1.00 0.00 H new ATOM 0 HB2 SER A 42 78.142 12.708 10.169 1.00 0.00 H new ATOM 0 HB3 SER A 42 78.902 12.544 11.740 1.00 0.00 H new ATOM 0 HG SER A 42 79.524 14.518 10.666 1.00 0.00 H new ATOM 658 N VAL A 43 81.076 10.441 12.070 1.00 0.00 N ATOM 659 CA VAL A 43 82.338 10.206 12.825 1.00 0.00 C ATOM 660 C VAL A 43 83.305 9.375 11.979 1.00 0.00 C ATOM 661 O VAL A 43 84.458 9.724 11.813 1.00 0.00 O ATOM 662 CB VAL A 43 81.915 9.433 14.075 1.00 0.00 C ATOM 663 CG1 VAL A 43 83.141 8.779 14.715 1.00 0.00 C ATOM 664 CG2 VAL A 43 81.272 10.399 15.074 1.00 0.00 C ATOM 0 H VAL A 43 80.233 10.066 12.505 1.00 0.00 H new ATOM 0 HA VAL A 43 82.851 11.134 13.078 1.00 0.00 H new ATOM 0 HB VAL A 43 81.198 8.660 13.799 1.00 0.00 H new ATOM 0 HG11 VAL A 43 82.837 8.229 15.605 1.00 0.00 H new ATOM 0 HG12 VAL A 43 83.600 8.093 14.004 1.00 0.00 H new ATOM 0 HG13 VAL A 43 83.861 9.549 14.993 1.00 0.00 H new ATOM 0 HG21 VAL A 43 80.969 9.851 15.966 1.00 0.00 H new ATOM 0 HG22 VAL A 43 81.991 11.171 15.348 1.00 0.00 H new ATOM 0 HG23 VAL A 43 80.397 10.864 14.619 1.00 0.00 H new ATOM 674 N ALA A 44 82.844 8.281 11.436 1.00 0.00 N ATOM 675 CA ALA A 44 83.739 7.434 10.597 1.00 0.00 C ATOM 676 C ALA A 44 83.960 8.098 9.237 1.00 0.00 C ATOM 677 O ALA A 44 85.070 8.188 8.753 1.00 0.00 O ATOM 678 CB ALA A 44 82.997 6.106 10.434 1.00 0.00 C ATOM 0 H ALA A 44 81.889 7.938 11.537 1.00 0.00 H new ATOM 0 HA ALA A 44 84.721 7.294 11.049 1.00 0.00 H new ATOM 0 HB1 ALA A 44 83.595 5.427 9.826 1.00 0.00 H new ATOM 0 HB2 ALA A 44 82.828 5.661 11.415 1.00 0.00 H new ATOM 0 HB3 ALA A 44 82.039 6.282 9.945 1.00 0.00 H new ATOM 684 N LYS A 45 82.911 8.570 8.618 1.00 0.00 N ATOM 685 CA LYS A 45 83.067 9.233 7.293 1.00 0.00 C ATOM 686 C LYS A 45 84.001 10.435 7.420 1.00 0.00 C ATOM 687 O LYS A 45 84.579 10.895 6.455 1.00 0.00 O ATOM 688 CB LYS A 45 81.661 9.687 6.908 1.00 0.00 C ATOM 689 CG LYS A 45 81.332 9.167 5.511 1.00 0.00 C ATOM 690 CD LYS A 45 81.348 10.327 4.514 1.00 0.00 C ATOM 691 CE LYS A 45 82.718 11.010 4.551 1.00 0.00 C ATOM 692 NZ LYS A 45 82.897 11.586 3.189 1.00 0.00 N ATOM 0 H LYS A 45 81.956 8.525 8.972 1.00 0.00 H new ATOM 0 HA LYS A 45 83.498 8.568 6.544 1.00 0.00 H new ATOM 0 HB2 LYS A 45 80.935 9.312 7.629 1.00 0.00 H new ATOM 0 HB3 LYS A 45 81.599 10.775 6.928 1.00 0.00 H new ATOM 0 HG2 LYS A 45 82.057 8.409 5.214 1.00 0.00 H new ATOM 0 HG3 LYS A 45 80.353 8.688 5.512 1.00 0.00 H new ATOM 0 HD2 LYS A 45 81.139 9.960 3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 45 80.565 11.044 4.761 1.00 0.00 H new ATOM 0 HE2 LYS A 45 82.752 11.786 5.316 1.00 0.00 H new ATOM 0 HE3 LYS A 45 83.509 10.297 4.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 83.718 12.224 3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 83.054 10.818 2.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 82.044 12.118 2.922 1.00 0.00 H new ATOM 706 N ASN A 46 84.152 10.946 8.609 1.00 0.00 N ATOM 707 CA ASN A 46 85.046 12.122 8.813 1.00 0.00 C ATOM 708 C ASN A 46 86.470 11.790 8.365 1.00 0.00 C ATOM 709 O ASN A 46 87.045 12.468 7.538 1.00 0.00 O ATOM 710 CB ASN A 46 85.010 12.386 10.318 1.00 0.00 C ATOM 711 CG ASN A 46 84.626 13.845 10.571 1.00 0.00 C ATOM 712 OD1 ASN A 46 85.326 14.558 11.261 1.00 0.00 O ATOM 713 ND2 ASN A 46 83.535 14.322 10.036 1.00 0.00 N ATOM 0 H ASN A 46 83.694 10.600 9.452 1.00 0.00 H new ATOM 0 HA ASN A 46 84.725 12.989 8.235 1.00 0.00 H new ATOM 0 HB2 ASN A 46 84.291 11.721 10.797 1.00 0.00 H new ATOM 0 HB3 ASN A 46 85.984 12.174 10.759 1.00 0.00 H new ATOM 0 HD21 ASN A 46 83.270 15.294 10.198 1.00 0.00 H new ATOM 0 HD22 ASN A 46 82.947 13.723 9.456 1.00 0.00 H new ATOM 720 N PHE A 47 87.046 10.755 8.911 1.00 0.00 N ATOM 721 CA PHE A 47 88.435 10.386 8.522 1.00 0.00 C ATOM 722 C PHE A 47 88.427 9.565 7.224 1.00 0.00 C ATOM 723 O PHE A 47 89.425 9.461 6.539 1.00 0.00 O ATOM 724 CB PHE A 47 88.976 9.578 9.710 1.00 0.00 C ATOM 725 CG PHE A 47 88.658 8.111 9.545 1.00 0.00 C ATOM 726 CD1 PHE A 47 89.497 7.297 8.778 1.00 0.00 C ATOM 727 CD2 PHE A 47 87.527 7.568 10.163 1.00 0.00 C ATOM 728 CE1 PHE A 47 89.205 5.938 8.627 1.00 0.00 C ATOM 729 CE2 PHE A 47 87.235 6.208 10.014 1.00 0.00 C ATOM 730 CZ PHE A 47 88.074 5.393 9.245 1.00 0.00 C ATOM 0 H PHE A 47 86.615 10.149 9.609 1.00 0.00 H new ATOM 0 HA PHE A 47 89.061 11.255 8.319 1.00 0.00 H new ATOM 0 HB2 PHE A 47 90.054 9.715 9.789 1.00 0.00 H new ATOM 0 HB3 PHE A 47 88.539 9.948 10.637 1.00 0.00 H new ATOM 0 HD1 PHE A 47 90.370 7.718 8.302 1.00 0.00 H new ATOM 0 HD2 PHE A 47 86.880 8.198 10.755 1.00 0.00 H new ATOM 0 HE1 PHE A 47 89.852 5.309 8.034 1.00 0.00 H new ATOM 0 HE2 PHE A 47 86.363 5.787 10.492 1.00 0.00 H new ATOM 0 HZ PHE A 47 87.848 4.343 9.129 1.00 0.00 H new ATOM 740 N PHE A 48 87.308 8.985 6.882 1.00 0.00 N ATOM 741 CA PHE A 48 87.236 8.176 5.630 1.00 0.00 C ATOM 742 C PHE A 48 87.801 8.972 4.447 1.00 0.00 C ATOM 743 O PHE A 48 88.171 8.413 3.434 1.00 0.00 O ATOM 744 CB PHE A 48 85.746 7.903 5.423 1.00 0.00 C ATOM 745 CG PHE A 48 85.389 6.563 6.021 1.00 0.00 C ATOM 746 CD1 PHE A 48 85.858 6.216 7.293 1.00 0.00 C ATOM 747 CD2 PHE A 48 84.588 5.667 5.302 1.00 0.00 C ATOM 748 CE1 PHE A 48 85.526 4.975 7.847 1.00 0.00 C ATOM 749 CE2 PHE A 48 84.256 4.424 5.856 1.00 0.00 C ATOM 750 CZ PHE A 48 84.726 4.078 7.128 1.00 0.00 C ATOM 0 H PHE A 48 86.440 9.036 7.415 1.00 0.00 H new ATOM 0 HA PHE A 48 87.817 7.257 5.701 1.00 0.00 H new ATOM 0 HB2 PHE A 48 85.153 8.690 5.889 1.00 0.00 H new ATOM 0 HB3 PHE A 48 85.508 7.913 4.359 1.00 0.00 H new ATOM 0 HD1 PHE A 48 86.476 6.906 7.847 1.00 0.00 H new ATOM 0 HD2 PHE A 48 84.226 5.934 4.320 1.00 0.00 H new ATOM 0 HE1 PHE A 48 85.887 4.709 8.829 1.00 0.00 H new ATOM 0 HE2 PHE A 48 83.638 3.733 5.302 1.00 0.00 H new ATOM 0 HZ PHE A 48 84.472 3.119 7.555 1.00 0.00 H new ATOM 760 N THR A 49 87.863 10.272 4.563 1.00 0.00 N ATOM 761 CA THR A 49 88.398 11.097 3.442 1.00 0.00 C ATOM 762 C THR A 49 89.927 11.157 3.503 1.00 0.00 C ATOM 763 O THR A 49 90.509 12.206 3.697 1.00 0.00 O ATOM 764 CB THR A 49 87.798 12.489 3.652 1.00 0.00 C ATOM 765 OG1 THR A 49 88.069 13.295 2.514 1.00 0.00 O ATOM 766 CG2 THR A 49 88.416 13.131 4.894 1.00 0.00 C ATOM 0 H THR A 49 87.566 10.798 5.385 1.00 0.00 H new ATOM 0 HA THR A 49 88.138 10.682 2.468 1.00 0.00 H new ATOM 0 HB THR A 49 86.720 12.404 3.789 1.00 0.00 H new ATOM 0 HG1 THR A 49 87.684 14.187 2.646 1.00 0.00 H new ATOM 0 HG21 THR A 49 87.988 14.122 5.042 1.00 0.00 H new ATOM 0 HG22 THR A 49 88.207 12.511 5.766 1.00 0.00 H new ATOM 0 HG23 THR A 49 89.494 13.218 4.760 1.00 0.00 H new ATOM 907 N LEU A 58 83.169 10.075 -2.268 1.00 0.00 N ATOM 908 CA LEU A 58 82.954 9.170 -1.101 1.00 0.00 C ATOM 909 C LEU A 58 81.464 8.840 -0.953 1.00 0.00 C ATOM 910 O LEU A 58 81.035 8.300 0.047 1.00 0.00 O ATOM 911 CB LEU A 58 83.450 9.961 0.108 1.00 0.00 C ATOM 912 CG LEU A 58 84.899 9.575 0.410 1.00 0.00 C ATOM 913 CD1 LEU A 58 85.584 10.714 1.169 1.00 0.00 C ATOM 914 CD2 LEU A 58 84.922 8.307 1.267 1.00 0.00 C ATOM 0 HA LEU A 58 83.479 8.221 -1.212 1.00 0.00 H new ATOM 0 HB2 LEU A 58 83.381 11.031 -0.091 1.00 0.00 H new ATOM 0 HB3 LEU A 58 82.820 9.756 0.973 1.00 0.00 H new ATOM 0 HG LEU A 58 85.427 9.392 -0.526 1.00 0.00 H new ATOM 0 HD11 LEU A 58 86.616 10.439 1.384 1.00 0.00 H new ATOM 0 HD12 LEU A 58 85.569 11.618 0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 58 85.055 10.898 2.104 1.00 0.00 H new ATOM 0 HD21 LEU A 58 85.955 8.032 1.482 1.00 0.00 H new ATOM 0 HD22 LEU A 58 84.393 8.490 2.202 1.00 0.00 H new ATOM 0 HD23 LEU A 58 84.435 7.495 0.728 1.00 0.00 H new ATOM 926 N SER A 59 80.675 9.166 -1.940 1.00 0.00 N ATOM 927 CA SER A 59 79.215 8.876 -1.855 1.00 0.00 C ATOM 928 C SER A 59 78.944 7.396 -2.141 1.00 0.00 C ATOM 929 O SER A 59 78.009 6.819 -1.622 1.00 0.00 O ATOM 930 CB SER A 59 78.576 9.754 -2.930 1.00 0.00 C ATOM 931 OG SER A 59 77.399 10.356 -2.407 1.00 0.00 O ATOM 0 H SER A 59 80.978 9.620 -2.801 1.00 0.00 H new ATOM 0 HA SER A 59 78.813 9.083 -0.863 1.00 0.00 H new ATOM 0 HB2 SER A 59 79.278 10.522 -3.253 1.00 0.00 H new ATOM 0 HB3 SER A 59 78.333 9.155 -3.808 1.00 0.00 H new ATOM 0 HG SER A 59 76.988 10.921 -3.094 1.00 0.00 H new ATOM 937 N TYR A 60 79.749 6.774 -2.960 1.00 0.00 N ATOM 938 CA TYR A 60 79.517 5.333 -3.265 1.00 0.00 C ATOM 939 C TYR A 60 80.251 4.450 -2.254 1.00 0.00 C ATOM 940 O TYR A 60 79.835 3.345 -1.970 1.00 0.00 O ATOM 941 CB TYR A 60 80.047 5.123 -4.686 1.00 0.00 C ATOM 942 CG TYR A 60 81.556 5.097 -4.693 1.00 0.00 C ATOM 943 CD1 TYR A 60 82.237 3.899 -4.451 1.00 0.00 C ATOM 944 CD2 TYR A 60 82.273 6.268 -4.964 1.00 0.00 C ATOM 945 CE1 TYR A 60 83.637 3.873 -4.476 1.00 0.00 C ATOM 946 CE2 TYR A 60 83.672 6.241 -4.991 1.00 0.00 C ATOM 947 CZ TYR A 60 84.354 5.044 -4.748 1.00 0.00 C ATOM 948 OH TYR A 60 85.733 5.017 -4.777 1.00 0.00 O ATOM 0 H TYR A 60 80.551 7.197 -3.428 1.00 0.00 H new ATOM 0 HA TYR A 60 78.463 5.062 -3.198 1.00 0.00 H new ATOM 0 HB2 TYR A 60 79.660 4.187 -5.089 1.00 0.00 H new ATOM 0 HB3 TYR A 60 79.689 5.922 -5.335 1.00 0.00 H new ATOM 0 HD1 TYR A 60 81.683 2.995 -4.245 1.00 0.00 H new ATOM 0 HD2 TYR A 60 81.747 7.192 -5.152 1.00 0.00 H new ATOM 0 HE1 TYR A 60 84.163 2.949 -4.285 1.00 0.00 H new ATOM 0 HE2 TYR A 60 84.225 7.145 -5.200 1.00 0.00 H new ATOM 0 HH TYR A 60 86.074 5.913 -4.981 1.00 0.00 H new ATOM 958 N ILE A 61 81.325 4.930 -1.689 1.00 0.00 N ATOM 959 CA ILE A 61 82.055 4.109 -0.681 1.00 0.00 C ATOM 960 C ILE A 61 81.169 3.933 0.558 1.00 0.00 C ATOM 961 O ILE A 61 81.007 2.845 1.075 1.00 0.00 O ATOM 962 CB ILE A 61 83.341 4.904 -0.365 1.00 0.00 C ATOM 963 CG1 ILE A 61 84.547 3.976 -0.511 1.00 0.00 C ATOM 964 CG2 ILE A 61 83.315 5.472 1.063 1.00 0.00 C ATOM 965 CD1 ILE A 61 84.998 3.961 -1.969 1.00 0.00 C ATOM 0 H ILE A 61 81.726 5.848 -1.880 1.00 0.00 H new ATOM 0 HA ILE A 61 82.302 3.108 -1.035 1.00 0.00 H new ATOM 0 HB ILE A 61 83.408 5.739 -1.063 1.00 0.00 H new ATOM 0 HG12 ILE A 61 85.361 4.315 0.130 1.00 0.00 H new ATOM 0 HG13 ILE A 61 84.286 2.968 -0.189 1.00 0.00 H new ATOM 0 HG21 ILE A 61 84.235 6.025 1.251 1.00 0.00 H new ATOM 0 HG22 ILE A 61 82.461 6.140 1.173 1.00 0.00 H new ATOM 0 HG23 ILE A 61 83.231 4.654 1.778 1.00 0.00 H new ATOM 0 HD11 ILE A 61 85.858 3.300 -2.077 1.00 0.00 H new ATOM 0 HD12 ILE A 61 84.183 3.602 -2.598 1.00 0.00 H new ATOM 0 HD13 ILE A 61 85.275 4.970 -2.275 1.00 0.00 H new ATOM 977 N TRP A 62 80.591 5.003 1.029 1.00 0.00 N ATOM 978 CA TRP A 62 79.709 4.918 2.225 1.00 0.00 C ATOM 979 C TRP A 62 78.378 4.270 1.844 1.00 0.00 C ATOM 980 O TRP A 62 77.868 3.418 2.543 1.00 0.00 O ATOM 981 CB TRP A 62 79.503 6.372 2.656 1.00 0.00 C ATOM 982 CG TRP A 62 78.342 6.468 3.590 1.00 0.00 C ATOM 983 CD1 TRP A 62 77.048 6.574 3.211 1.00 0.00 C ATOM 984 CD2 TRP A 62 78.345 6.476 5.047 1.00 0.00 C ATOM 985 NE1 TRP A 62 76.255 6.642 4.344 1.00 0.00 N ATOM 986 CE2 TRP A 62 77.009 6.586 5.500 1.00 0.00 C ATOM 987 CE3 TRP A 62 79.368 6.396 6.009 1.00 0.00 C ATOM 988 CZ2 TRP A 62 76.700 6.617 6.860 1.00 0.00 C ATOM 989 CZ3 TRP A 62 79.059 6.428 7.379 1.00 0.00 C ATOM 990 CH2 TRP A 62 77.728 6.538 7.804 1.00 0.00 C ATOM 0 H TRP A 62 80.693 5.938 0.634 1.00 0.00 H new ATOM 0 HA TRP A 62 80.137 4.313 3.025 1.00 0.00 H new ATOM 0 HB2 TRP A 62 80.404 6.747 3.142 1.00 0.00 H new ATOM 0 HB3 TRP A 62 79.329 6.998 1.781 1.00 0.00 H new ATOM 0 HD1 TRP A 62 76.692 6.601 2.192 1.00 0.00 H new ATOM 0 HE1 TRP A 62 75.238 6.723 4.327 1.00 0.00 H new ATOM 0 HE3 TRP A 62 80.397 6.309 5.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 75.673 6.702 7.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 79.852 6.367 8.109 1.00 0.00 H new ATOM 0 HH2 TRP A 62 77.497 6.562 8.859 1.00 0.00 H new ATOM 1001 N GLU A 63 77.817 4.661 0.733 1.00 0.00 N ATOM 1002 CA GLU A 63 76.524 4.058 0.304 1.00 0.00 C ATOM 1003 C GLU A 63 76.672 2.538 0.220 1.00 0.00 C ATOM 1004 O GLU A 63 75.712 1.801 0.327 1.00 0.00 O ATOM 1005 CB GLU A 63 76.250 4.648 -1.079 1.00 0.00 C ATOM 1006 CG GLU A 63 74.851 4.237 -1.541 1.00 0.00 C ATOM 1007 CD GLU A 63 74.758 4.360 -3.063 1.00 0.00 C ATOM 1008 OE1 GLU A 63 75.429 5.220 -3.611 1.00 0.00 O ATOM 1009 OE2 GLU A 63 74.017 3.593 -3.656 1.00 0.00 O ATOM 0 H GLU A 63 78.197 5.370 0.105 1.00 0.00 H new ATOM 0 HA GLU A 63 75.711 4.268 0.999 1.00 0.00 H new ATOM 0 HB2 GLU A 63 76.329 5.735 -1.045 1.00 0.00 H new ATOM 0 HB3 GLU A 63 76.997 4.297 -1.790 1.00 0.00 H new ATOM 0 HG2 GLU A 63 74.642 3.212 -1.235 1.00 0.00 H new ATOM 0 HG3 GLU A 63 74.100 4.870 -1.068 1.00 0.00 H new ATOM 1016 N LEU A 64 77.874 2.066 0.034 1.00 0.00 N ATOM 1017 CA LEU A 64 78.095 0.596 -0.052 1.00 0.00 C ATOM 1018 C LEU A 64 78.531 0.052 1.310 1.00 0.00 C ATOM 1019 O LEU A 64 78.323 -1.103 1.624 1.00 0.00 O ATOM 1020 CB LEU A 64 79.214 0.424 -1.080 1.00 0.00 C ATOM 1021 CG LEU A 64 78.676 0.726 -2.479 1.00 0.00 C ATOM 1022 CD1 LEU A 64 79.823 1.194 -3.378 1.00 0.00 C ATOM 1023 CD2 LEU A 64 78.051 -0.540 -3.070 1.00 0.00 C ATOM 0 H LEU A 64 78.714 2.637 -0.062 1.00 0.00 H new ATOM 0 HA LEU A 64 77.192 0.056 -0.339 1.00 0.00 H new ATOM 0 HB2 LEU A 64 80.043 1.092 -0.846 1.00 0.00 H new ATOM 0 HB3 LEU A 64 79.604 -0.593 -1.041 1.00 0.00 H new ATOM 0 HG LEU A 64 77.921 1.509 -2.415 1.00 0.00 H new ATOM 0 HD11 LEU A 64 79.439 1.409 -4.375 1.00 0.00 H new ATOM 0 HD12 LEU A 64 80.269 2.096 -2.959 1.00 0.00 H new ATOM 0 HD13 LEU A 64 80.579 0.411 -3.441 1.00 0.00 H new ATOM 0 HD21 LEU A 64 77.667 -0.325 -4.067 1.00 0.00 H new ATOM 0 HD22 LEU A 64 78.806 -1.323 -3.133 1.00 0.00 H new ATOM 0 HD23 LEU A 64 77.234 -0.875 -2.431 1.00 0.00 H new ATOM 1035 N SER A 65 79.137 0.876 2.124 1.00 0.00 N ATOM 1036 CA SER A 65 79.587 0.404 3.462 1.00 0.00 C ATOM 1037 C SER A 65 78.427 0.460 4.461 1.00 0.00 C ATOM 1038 O SER A 65 78.561 0.071 5.604 1.00 0.00 O ATOM 1039 CB SER A 65 80.703 1.368 3.867 1.00 0.00 C ATOM 1040 OG SER A 65 80.304 2.102 5.017 1.00 0.00 O ATOM 0 H SER A 65 79.339 1.854 1.918 1.00 0.00 H new ATOM 0 HA SER A 65 79.933 -0.629 3.443 1.00 0.00 H new ATOM 0 HB2 SER A 65 81.618 0.814 4.076 1.00 0.00 H new ATOM 0 HB3 SER A 65 80.924 2.050 3.046 1.00 0.00 H new ATOM 0 HG SER A 65 81.020 2.718 5.277 1.00 0.00 H new ATOM 1046 N ASP A 66 77.289 0.938 4.038 1.00 0.00 N ATOM 1047 CA ASP A 66 76.123 1.014 4.964 1.00 0.00 C ATOM 1048 C ASP A 66 75.312 -0.283 4.893 1.00 0.00 C ATOM 1049 O ASP A 66 75.408 -1.032 3.942 1.00 0.00 O ATOM 1050 CB ASP A 66 75.294 2.198 4.465 1.00 0.00 C ATOM 1051 CG ASP A 66 74.755 2.985 5.661 1.00 0.00 C ATOM 1052 OD1 ASP A 66 74.675 2.411 6.735 1.00 0.00 O ATOM 1053 OD2 ASP A 66 74.431 4.147 5.483 1.00 0.00 O ATOM 0 H ASP A 66 77.116 1.279 3.092 1.00 0.00 H new ATOM 0 HA ASP A 66 76.426 1.143 6.003 1.00 0.00 H new ATOM 0 HB2 ASP A 66 75.906 2.845 3.837 1.00 0.00 H new ATOM 0 HB3 ASP A 66 74.468 1.843 3.848 1.00 0.00 H new ATOM 1058 N ALA A 67 74.518 -0.554 5.892 1.00 0.00 N ATOM 1059 CA ALA A 67 73.709 -1.802 5.878 1.00 0.00 C ATOM 1060 C ALA A 67 72.245 -1.495 6.213 1.00 0.00 C ATOM 1061 O ALA A 67 71.399 -2.367 6.187 1.00 0.00 O ATOM 1062 CB ALA A 67 74.332 -2.691 6.955 1.00 0.00 C ATOM 0 H ALA A 67 74.395 0.035 6.716 1.00 0.00 H new ATOM 0 HA ALA A 67 73.713 -2.283 4.900 1.00 0.00 H new ATOM 0 HB1 ALA A 67 73.789 -3.635 7.007 1.00 0.00 H new ATOM 0 HB2 ALA A 67 75.375 -2.886 6.707 1.00 0.00 H new ATOM 0 HB3 ALA A 67 74.276 -2.187 7.920 1.00 0.00 H new ATOM 1068 N ASP A 68 71.937 -0.266 6.527 1.00 0.00 N ATOM 1069 CA ASP A 68 70.530 0.088 6.861 1.00 0.00 C ATOM 1070 C ASP A 68 70.425 1.600 7.021 1.00 0.00 C ATOM 1071 O ASP A 68 69.585 2.109 7.734 1.00 0.00 O ATOM 1072 CB ASP A 68 70.244 -0.619 8.186 1.00 0.00 C ATOM 1073 CG ASP A 68 71.387 -0.348 9.166 1.00 0.00 C ATOM 1074 OD1 ASP A 68 72.252 0.444 8.831 1.00 0.00 O ATOM 1075 OD2 ASP A 68 71.380 -0.939 10.233 1.00 0.00 O ATOM 0 H ASP A 68 72.600 0.508 6.566 1.00 0.00 H new ATOM 0 HA ASP A 68 69.820 -0.213 6.091 1.00 0.00 H new ATOM 0 HB2 ASP A 68 69.301 -0.265 8.603 1.00 0.00 H new ATOM 0 HB3 ASP A 68 70.137 -1.691 8.023 1.00 0.00 H new ATOM 1080 N CYS A 69 71.296 2.311 6.360 1.00 0.00 N ATOM 1081 CA CYS A 69 71.304 3.789 6.450 1.00 0.00 C ATOM 1082 C CYS A 69 70.966 4.238 7.871 1.00 0.00 C ATOM 1083 O CYS A 69 70.386 5.283 8.087 1.00 0.00 O ATOM 1084 CB CYS A 69 70.244 4.264 5.457 1.00 0.00 C ATOM 1085 SG CYS A 69 70.554 5.994 5.023 1.00 0.00 S ATOM 0 H CYS A 69 72.014 1.918 5.751 1.00 0.00 H new ATOM 0 HA CYS A 69 72.283 4.208 6.217 1.00 0.00 H new ATOM 0 HB2 CYS A 69 70.266 3.644 4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 69 69.250 4.160 5.892 1.00 0.00 H new ATOM 0 HG CYS A 69 69.653 6.397 4.177 1.00 0.00 H new ATOM 1091 N ASP A 70 71.330 3.450 8.842 1.00 0.00 N ATOM 1092 CA ASP A 70 71.039 3.820 10.256 1.00 0.00 C ATOM 1093 C ASP A 70 71.959 4.959 10.701 1.00 0.00 C ATOM 1094 O ASP A 70 71.839 5.478 11.793 1.00 0.00 O ATOM 1095 CB ASP A 70 71.322 2.554 11.064 1.00 0.00 C ATOM 1096 CG ASP A 70 72.747 2.074 10.780 1.00 0.00 C ATOM 1097 OD1 ASP A 70 73.501 2.835 10.196 1.00 0.00 O ATOM 1098 OD2 ASP A 70 73.060 0.955 11.152 1.00 0.00 O ATOM 0 H ASP A 70 71.818 2.563 8.718 1.00 0.00 H new ATOM 0 HA ASP A 70 70.015 4.167 10.391 1.00 0.00 H new ATOM 0 HB2 ASP A 70 71.200 2.755 12.128 1.00 0.00 H new ATOM 0 HB3 ASP A 70 70.606 1.775 10.802 1.00 0.00 H new ATOM 1103 N GLY A 71 72.879 5.351 9.861 1.00 0.00 N ATOM 1104 CA GLY A 71 73.808 6.455 10.235 1.00 0.00 C ATOM 1105 C GLY A 71 75.080 5.864 10.843 1.00 0.00 C ATOM 1106 O GLY A 71 76.174 6.325 10.586 1.00 0.00 O ATOM 0 H GLY A 71 73.027 4.955 8.933 1.00 0.00 H new ATOM 0 HA2 GLY A 71 74.055 7.051 9.356 1.00 0.00 H new ATOM 0 HA3 GLY A 71 73.327 7.124 10.949 1.00 0.00 H new ATOM 1110 N ALA A 72 74.945 4.844 11.646 1.00 0.00 N ATOM 1111 CA ALA A 72 76.141 4.221 12.268 1.00 0.00 C ATOM 1112 C ALA A 72 76.517 2.947 11.510 1.00 0.00 C ATOM 1113 O ALA A 72 75.715 2.377 10.797 1.00 0.00 O ATOM 1114 CB ALA A 72 75.718 3.892 13.700 1.00 0.00 C ATOM 0 H ALA A 72 74.054 4.416 11.897 1.00 0.00 H new ATOM 0 HA ALA A 72 77.012 4.876 12.245 1.00 0.00 H new ATOM 0 HB1 ALA A 72 76.551 3.427 14.228 1.00 0.00 H new ATOM 0 HB2 ALA A 72 75.430 4.809 14.214 1.00 0.00 H new ATOM 0 HB3 ALA A 72 74.872 3.205 13.681 1.00 0.00 H new ATOM 1120 N LEU A 73 77.730 2.501 11.654 1.00 0.00 N ATOM 1121 CA LEU A 73 78.162 1.267 10.938 1.00 0.00 C ATOM 1122 C LEU A 73 78.755 0.256 11.921 1.00 0.00 C ATOM 1123 O LEU A 73 79.709 0.541 12.615 1.00 0.00 O ATOM 1124 CB LEU A 73 79.234 1.737 9.954 1.00 0.00 C ATOM 1125 CG LEU A 73 78.633 2.768 8.998 1.00 0.00 C ATOM 1126 CD1 LEU A 73 79.001 4.177 9.469 1.00 0.00 C ATOM 1127 CD2 LEU A 73 79.189 2.541 7.589 1.00 0.00 C ATOM 0 H LEU A 73 78.444 2.937 12.237 1.00 0.00 H new ATOM 0 HA LEU A 73 77.329 0.773 10.438 1.00 0.00 H new ATOM 0 HB2 LEU A 73 80.073 2.173 10.495 1.00 0.00 H new ATOM 0 HB3 LEU A 73 79.624 0.888 9.392 1.00 0.00 H new ATOM 0 HG LEU A 73 77.548 2.661 8.984 1.00 0.00 H new ATOM 0 HD11 LEU A 73 78.573 4.912 8.787 1.00 0.00 H new ATOM 0 HD12 LEU A 73 78.607 4.340 10.472 1.00 0.00 H new ATOM 0 HD13 LEU A 73 80.086 4.284 9.483 1.00 0.00 H new ATOM 0 HD21 LEU A 73 78.761 3.275 6.906 1.00 0.00 H new ATOM 0 HD22 LEU A 73 80.274 2.648 7.604 1.00 0.00 H new ATOM 0 HD23 LEU A 73 78.928 1.538 7.252 1.00 0.00 H new ATOM 1139 N THR A 74 78.210 -0.928 11.977 1.00 0.00 N ATOM 1140 CA THR A 74 78.764 -1.951 12.911 1.00 0.00 C ATOM 1141 C THR A 74 80.229 -2.215 12.566 1.00 0.00 C ATOM 1142 O THR A 74 80.642 -2.062 11.434 1.00 0.00 O ATOM 1143 CB THR A 74 77.926 -3.214 12.684 1.00 0.00 C ATOM 1144 OG1 THR A 74 78.326 -3.834 11.470 1.00 0.00 O ATOM 1145 CG2 THR A 74 76.443 -2.849 12.606 1.00 0.00 C ATOM 0 H THR A 74 77.410 -1.231 11.421 1.00 0.00 H new ATOM 0 HA THR A 74 78.722 -1.627 13.951 1.00 0.00 H new ATOM 0 HB THR A 74 78.081 -3.902 13.515 1.00 0.00 H new ATOM 0 HG1 THR A 74 77.792 -4.643 11.324 1.00 0.00 H new ATOM 0 HG21 THR A 74 75.854 -3.752 12.445 1.00 0.00 H new ATOM 0 HG22 THR A 74 76.135 -2.377 13.539 1.00 0.00 H new ATOM 0 HG23 THR A 74 76.281 -2.158 11.779 1.00 0.00 H new ATOM 1153 N LEU A 75 81.024 -2.609 13.522 1.00 0.00 N ATOM 1154 CA LEU A 75 82.455 -2.881 13.212 1.00 0.00 C ATOM 1155 C LEU A 75 82.553 -3.875 12.046 1.00 0.00 C ATOM 1156 O LEU A 75 83.369 -3.705 11.162 1.00 0.00 O ATOM 1157 CB LEU A 75 83.055 -3.465 14.497 1.00 0.00 C ATOM 1158 CG LEU A 75 84.326 -4.253 14.165 1.00 0.00 C ATOM 1159 CD1 LEU A 75 85.329 -4.110 15.310 1.00 0.00 C ATOM 1160 CD2 LEU A 75 83.977 -5.731 13.976 1.00 0.00 C ATOM 0 H LEU A 75 80.749 -2.753 14.494 1.00 0.00 H new ATOM 0 HA LEU A 75 82.992 -1.983 12.908 1.00 0.00 H new ATOM 0 HB2 LEU A 75 83.286 -2.663 15.198 1.00 0.00 H new ATOM 0 HB3 LEU A 75 82.330 -4.116 14.985 1.00 0.00 H new ATOM 0 HG LEU A 75 84.764 -3.863 13.246 1.00 0.00 H new ATOM 0 HD11 LEU A 75 86.233 -4.671 15.074 1.00 0.00 H new ATOM 0 HD12 LEU A 75 85.579 -3.058 15.445 1.00 0.00 H new ATOM 0 HD13 LEU A 75 84.890 -4.499 16.229 1.00 0.00 H new ATOM 0 HD21 LEU A 75 84.882 -6.291 13.740 1.00 0.00 H new ATOM 0 HD22 LEU A 75 83.538 -6.121 14.894 1.00 0.00 H new ATOM 0 HD23 LEU A 75 83.263 -5.835 13.159 1.00 0.00 H new ATOM 1172 N PRO A 76 81.711 -4.882 12.072 1.00 0.00 N ATOM 1173 CA PRO A 76 81.718 -5.893 10.988 1.00 0.00 C ATOM 1174 C PRO A 76 81.407 -5.232 9.645 1.00 0.00 C ATOM 1175 O PRO A 76 81.894 -5.653 8.613 1.00 0.00 O ATOM 1176 CB PRO A 76 80.609 -6.874 11.373 1.00 0.00 C ATOM 1177 CG PRO A 76 80.297 -6.595 12.809 1.00 0.00 C ATOM 1178 CD PRO A 76 80.693 -5.172 13.086 1.00 0.00 C ATOM 0 HA PRO A 76 82.685 -6.384 10.880 1.00 0.00 H new ATOM 0 HB2 PRO A 76 79.728 -6.733 10.747 1.00 0.00 H new ATOM 0 HB3 PRO A 76 80.935 -7.905 11.237 1.00 0.00 H new ATOM 0 HG2 PRO A 76 79.236 -6.744 13.007 1.00 0.00 H new ATOM 0 HG3 PRO A 76 80.842 -7.279 13.460 1.00 0.00 H new ATOM 0 HD2 PRO A 76 79.841 -4.497 13.001 1.00 0.00 H new ATOM 0 HD3 PRO A 76 81.091 -5.058 14.094 1.00 0.00 H new ATOM 1186 N GLU A 77 80.608 -4.198 9.640 1.00 0.00 N ATOM 1187 CA GLU A 77 80.292 -3.528 8.347 1.00 0.00 C ATOM 1188 C GLU A 77 81.437 -2.576 7.983 1.00 0.00 C ATOM 1189 O GLU A 77 81.643 -2.242 6.833 1.00 0.00 O ATOM 1190 CB GLU A 77 78.956 -2.795 8.584 1.00 0.00 C ATOM 1191 CG GLU A 77 79.161 -1.279 8.691 1.00 0.00 C ATOM 1192 CD GLU A 77 77.804 -0.577 8.611 1.00 0.00 C ATOM 1193 OE1 GLU A 77 76.886 -1.029 9.275 1.00 0.00 O ATOM 1194 OE2 GLU A 77 77.706 0.400 7.887 1.00 0.00 O ATOM 0 H GLU A 77 80.166 -3.793 10.465 1.00 0.00 H new ATOM 0 HA GLU A 77 80.193 -4.219 7.510 1.00 0.00 H new ATOM 0 HB2 GLU A 77 78.269 -3.014 7.767 1.00 0.00 H new ATOM 0 HB3 GLU A 77 78.493 -3.166 9.498 1.00 0.00 H new ATOM 0 HG2 GLU A 77 79.655 -1.033 9.631 1.00 0.00 H new ATOM 0 HG3 GLU A 77 79.811 -0.931 7.888 1.00 0.00 H new ATOM 1201 N PHE A 78 82.192 -2.154 8.961 1.00 0.00 N ATOM 1202 CA PHE A 78 83.337 -1.241 8.681 1.00 0.00 C ATOM 1203 C PHE A 78 84.486 -2.043 8.068 1.00 0.00 C ATOM 1204 O PHE A 78 85.242 -1.545 7.257 1.00 0.00 O ATOM 1205 CB PHE A 78 83.742 -0.679 10.047 1.00 0.00 C ATOM 1206 CG PHE A 78 85.128 -0.080 9.959 1.00 0.00 C ATOM 1207 CD1 PHE A 78 86.252 -0.915 9.922 1.00 0.00 C ATOM 1208 CD2 PHE A 78 85.288 1.310 9.914 1.00 0.00 C ATOM 1209 CE1 PHE A 78 87.534 -0.361 9.840 1.00 0.00 C ATOM 1210 CE2 PHE A 78 86.571 1.865 9.832 1.00 0.00 C ATOM 1211 CZ PHE A 78 87.694 1.029 9.794 1.00 0.00 C ATOM 0 H PHE A 78 82.065 -2.402 9.942 1.00 0.00 H new ATOM 0 HA PHE A 78 83.081 -0.446 7.980 1.00 0.00 H new ATOM 0 HB2 PHE A 78 83.027 0.079 10.366 1.00 0.00 H new ATOM 0 HB3 PHE A 78 83.724 -1.470 10.797 1.00 0.00 H new ATOM 0 HD1 PHE A 78 86.129 -1.987 9.957 1.00 0.00 H new ATOM 0 HD2 PHE A 78 84.422 1.954 9.943 1.00 0.00 H new ATOM 0 HE1 PHE A 78 88.400 -1.006 9.812 1.00 0.00 H new ATOM 0 HE2 PHE A 78 86.695 2.937 9.798 1.00 0.00 H new ATOM 0 HZ PHE A 78 88.684 1.457 9.729 1.00 0.00 H new ATOM 1221 N CYS A 79 84.622 -3.285 8.451 1.00 0.00 N ATOM 1222 CA CYS A 79 85.721 -4.121 7.892 1.00 0.00 C ATOM 1223 C CYS A 79 85.670 -4.102 6.362 1.00 0.00 C ATOM 1224 O CYS A 79 86.656 -4.344 5.694 1.00 0.00 O ATOM 1225 CB CYS A 79 85.457 -5.530 8.423 1.00 0.00 C ATOM 1226 SG CYS A 79 86.962 -6.525 8.272 1.00 0.00 S ATOM 0 H CYS A 79 84.019 -3.755 9.126 1.00 0.00 H new ATOM 0 HA CYS A 79 86.707 -3.757 8.181 1.00 0.00 H new ATOM 0 HB2 CYS A 79 85.142 -5.484 9.465 1.00 0.00 H new ATOM 0 HB3 CYS A 79 84.644 -5.994 7.865 1.00 0.00 H new ATOM 0 HG CYS A 79 86.738 -7.723 8.726 1.00 0.00 H new ATOM 1232 N ALA A 80 84.528 -3.811 5.802 1.00 0.00 N ATOM 1233 CA ALA A 80 84.415 -3.772 4.315 1.00 0.00 C ATOM 1234 C ALA A 80 84.520 -2.328 3.819 1.00 0.00 C ATOM 1235 O ALA A 80 85.028 -2.063 2.748 1.00 0.00 O ATOM 1236 CB ALA A 80 83.034 -4.349 4.004 1.00 0.00 C ATOM 0 H ALA A 80 83.669 -3.599 6.309 1.00 0.00 H new ATOM 0 HA ALA A 80 85.208 -4.336 3.825 1.00 0.00 H new ATOM 0 HB1 ALA A 80 82.876 -4.353 2.926 1.00 0.00 H new ATOM 0 HB2 ALA A 80 82.972 -5.369 4.384 1.00 0.00 H new ATOM 0 HB3 ALA A 80 82.268 -3.737 4.480 1.00 0.00 H new ATOM 1242 N ALA A 81 84.044 -1.392 4.594 1.00 0.00 N ATOM 1243 CA ALA A 81 84.118 0.035 4.170 1.00 0.00 C ATOM 1244 C ALA A 81 85.544 0.383 3.738 1.00 0.00 C ATOM 1245 O ALA A 81 85.757 1.080 2.766 1.00 0.00 O ATOM 1246 CB ALA A 81 83.725 0.837 5.412 1.00 0.00 C ATOM 0 H ALA A 81 83.607 -1.553 5.502 1.00 0.00 H new ATOM 0 HA ALA A 81 83.467 0.249 3.323 1.00 0.00 H new ATOM 0 HB1 ALA A 81 83.755 1.902 5.182 1.00 0.00 H new ATOM 0 HB2 ALA A 81 82.717 0.560 5.720 1.00 0.00 H new ATOM 0 HB3 ALA A 81 84.423 0.621 6.221 1.00 0.00 H new ATOM 1252 N PHE A 82 86.522 -0.099 4.455 1.00 0.00 N ATOM 1253 CA PHE A 82 87.936 0.203 4.089 1.00 0.00 C ATOM 1254 C PHE A 82 88.279 -0.429 2.738 1.00 0.00 C ATOM 1255 O PHE A 82 88.915 0.179 1.900 1.00 0.00 O ATOM 1256 CB PHE A 82 88.774 -0.427 5.202 1.00 0.00 C ATOM 1257 CG PHE A 82 89.483 0.659 5.974 1.00 0.00 C ATOM 1258 CD1 PHE A 82 88.792 1.393 6.946 1.00 0.00 C ATOM 1259 CD2 PHE A 82 90.832 0.932 5.719 1.00 0.00 C ATOM 1260 CE1 PHE A 82 89.450 2.400 7.662 1.00 0.00 C ATOM 1261 CE2 PHE A 82 91.491 1.938 6.435 1.00 0.00 C ATOM 1262 CZ PHE A 82 90.799 2.673 7.407 1.00 0.00 C ATOM 0 H PHE A 82 86.404 -0.689 5.279 1.00 0.00 H new ATOM 0 HA PHE A 82 88.119 1.273 3.995 1.00 0.00 H new ATOM 0 HB2 PHE A 82 88.135 -1.005 5.870 1.00 0.00 H new ATOM 0 HB3 PHE A 82 89.501 -1.120 4.777 1.00 0.00 H new ATOM 0 HD1 PHE A 82 87.751 1.182 7.143 1.00 0.00 H new ATOM 0 HD2 PHE A 82 91.365 0.366 4.969 1.00 0.00 H new ATOM 0 HE1 PHE A 82 88.917 2.966 8.411 1.00 0.00 H new ATOM 0 HE2 PHE A 82 92.532 2.148 6.239 1.00 0.00 H new ATOM 0 HZ PHE A 82 91.307 3.450 7.959 1.00 0.00 H new ATOM 1272 N HIS A 83 87.865 -1.646 2.519 1.00 0.00 N ATOM 1273 CA HIS A 83 88.169 -2.317 1.224 1.00 0.00 C ATOM 1274 C HIS A 83 87.757 -1.422 0.051 1.00 0.00 C ATOM 1275 O HIS A 83 88.459 -1.312 -0.934 1.00 0.00 O ATOM 1276 CB HIS A 83 87.338 -3.602 1.242 1.00 0.00 C ATOM 1277 CG HIS A 83 88.140 -4.706 1.875 1.00 0.00 C ATOM 1278 ND1 HIS A 83 87.580 -5.611 2.764 1.00 0.00 N ATOM 1279 CD2 HIS A 83 89.461 -5.063 1.758 1.00 0.00 C ATOM 1280 CE1 HIS A 83 88.553 -6.460 3.142 1.00 0.00 C ATOM 1281 NE2 HIS A 83 89.718 -6.171 2.559 1.00 0.00 N ATOM 0 H HIS A 83 87.329 -2.206 3.182 1.00 0.00 H new ATOM 0 HA HIS A 83 89.233 -2.521 1.103 1.00 0.00 H new ATOM 0 HB2 HIS A 83 86.414 -3.443 1.799 1.00 0.00 H new ATOM 0 HB3 HIS A 83 87.055 -3.879 0.227 1.00 0.00 H new ATOM 0 HD1 HIS A 83 86.609 -5.630 3.074 1.00 0.00 H new ATOM 0 HD2 HIS A 83 90.189 -4.560 1.139 1.00 0.00 H new ATOM 0 HE1 HIS A 83 88.409 -7.277 3.834 1.00 0.00 H new ATOM 1289 N LEU A 84 86.625 -0.779 0.148 1.00 0.00 N ATOM 1290 CA LEU A 84 86.175 0.108 -0.963 1.00 0.00 C ATOM 1291 C LEU A 84 86.966 1.418 -0.947 1.00 0.00 C ATOM 1292 O LEU A 84 87.118 2.075 -1.959 1.00 0.00 O ATOM 1293 CB LEU A 84 84.694 0.371 -0.685 1.00 0.00 C ATOM 1294 CG LEU A 84 83.889 -0.900 -0.960 1.00 0.00 C ATOM 1295 CD1 LEU A 84 82.557 -0.835 -0.213 1.00 0.00 C ATOM 1296 CD2 LEU A 84 83.626 -1.020 -2.464 1.00 0.00 C ATOM 0 H LEU A 84 85.993 -0.829 0.947 1.00 0.00 H new ATOM 0 HA LEU A 84 86.331 -0.345 -1.942 1.00 0.00 H new ATOM 0 HB2 LEU A 84 84.557 0.684 0.350 1.00 0.00 H new ATOM 0 HB3 LEU A 84 84.334 1.185 -1.314 1.00 0.00 H new ATOM 0 HG LEU A 84 84.453 -1.768 -0.618 1.00 0.00 H new ATOM 0 HD11 LEU A 84 81.985 -1.741 -0.410 1.00 0.00 H new ATOM 0 HD12 LEU A 84 82.744 -0.749 0.857 1.00 0.00 H new ATOM 0 HD13 LEU A 84 81.991 0.032 -0.553 1.00 0.00 H new ATOM 0 HD21 LEU A 84 83.052 -1.925 -2.662 1.00 0.00 H new ATOM 0 HD22 LEU A 84 83.063 -0.152 -2.805 1.00 0.00 H new ATOM 0 HD23 LEU A 84 84.576 -1.069 -2.997 1.00 0.00 H new ATOM 1308 N ILE A 85 87.470 1.806 0.193 1.00 0.00 N ATOM 1309 CA ILE A 85 88.250 3.074 0.269 1.00 0.00 C ATOM 1310 C ILE A 85 89.552 2.944 -0.527 1.00 0.00 C ATOM 1311 O ILE A 85 89.996 3.877 -1.166 1.00 0.00 O ATOM 1312 CB ILE A 85 88.544 3.270 1.757 1.00 0.00 C ATOM 1313 CG1 ILE A 85 87.281 3.771 2.462 1.00 0.00 C ATOM 1314 CG2 ILE A 85 89.664 4.298 1.930 1.00 0.00 C ATOM 1315 CD1 ILE A 85 87.002 5.216 2.042 1.00 0.00 C ATOM 0 H ILE A 85 87.375 1.300 1.074 1.00 0.00 H new ATOM 0 HA ILE A 85 87.706 3.920 -0.152 1.00 0.00 H new ATOM 0 HB ILE A 85 88.855 2.320 2.192 1.00 0.00 H new ATOM 0 HG12 ILE A 85 86.433 3.136 2.206 1.00 0.00 H new ATOM 0 HG13 ILE A 85 87.408 3.713 3.543 1.00 0.00 H new ATOM 0 HG21 ILE A 85 89.871 4.435 2.991 1.00 0.00 H new ATOM 0 HG22 ILE A 85 90.564 3.944 1.428 1.00 0.00 H new ATOM 0 HG23 ILE A 85 89.356 5.249 1.494 1.00 0.00 H new ATOM 0 HD11 ILE A 85 86.103 5.574 2.544 1.00 0.00 H new ATOM 0 HD12 ILE A 85 87.847 5.845 2.320 1.00 0.00 H new ATOM 0 HD13 ILE A 85 86.857 5.260 0.963 1.00 0.00 H new ATOM 1327 N VAL A 86 90.167 1.793 -0.493 1.00 0.00 N ATOM 1328 CA VAL A 86 91.440 1.605 -1.248 1.00 0.00 C ATOM 1329 C VAL A 86 91.160 1.516 -2.751 1.00 0.00 C ATOM 1330 O VAL A 86 92.009 1.809 -3.569 1.00 0.00 O ATOM 1331 CB VAL A 86 92.015 0.287 -0.734 1.00 0.00 C ATOM 1332 CG1 VAL A 86 93.352 0.010 -1.424 1.00 0.00 C ATOM 1333 CG2 VAL A 86 92.232 0.383 0.779 1.00 0.00 C ATOM 0 H VAL A 86 89.844 0.975 0.024 1.00 0.00 H new ATOM 0 HA VAL A 86 92.130 2.437 -1.103 1.00 0.00 H new ATOM 0 HB VAL A 86 91.319 -0.523 -0.952 1.00 0.00 H new ATOM 0 HG11 VAL A 86 93.763 -0.931 -1.057 1.00 0.00 H new ATOM 0 HG12 VAL A 86 93.199 -0.056 -2.501 1.00 0.00 H new ATOM 0 HG13 VAL A 86 94.049 0.819 -1.206 1.00 0.00 H new ATOM 0 HG21 VAL A 86 92.642 -0.557 1.148 1.00 0.00 H new ATOM 0 HG22 VAL A 86 92.928 1.193 0.996 1.00 0.00 H new ATOM 0 HG23 VAL A 86 91.280 0.581 1.271 1.00 0.00 H new ATOM 1343 N ALA A 87 89.976 1.112 -3.122 1.00 0.00 N ATOM 1344 CA ALA A 87 89.647 1.005 -4.572 1.00 0.00 C ATOM 1345 C ALA A 87 90.173 2.227 -5.329 1.00 0.00 C ATOM 1346 O ALA A 87 90.959 2.110 -6.247 1.00 0.00 O ATOM 1347 CB ALA A 87 88.120 0.954 -4.630 1.00 0.00 C ATOM 0 H ALA A 87 89.223 0.852 -2.485 1.00 0.00 H new ATOM 0 HA ALA A 87 90.102 0.128 -5.033 1.00 0.00 H new ATOM 0 HB1 ALA A 87 87.798 0.875 -5.668 1.00 0.00 H new ATOM 0 HB2 ALA A 87 87.763 0.088 -4.072 1.00 0.00 H new ATOM 0 HB3 ALA A 87 87.709 1.863 -4.191 1.00 0.00 H new