USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=16 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 24 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 83 HIS : +bothHN:sc= -3.89! C(o=-3.9!,f=-8.9!) USER MOD Single : A 20 GLN : amide:sc= -0.0935 K(o=-0.094,f=-0.8) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc=-0.00241 X(o=-0.0024,f=-0.12) USER MOD Single : A 27 GLN :FLIP amide:sc= -0.884 F(o=-2.4!,f=-0.88) USER MOD Single : A 30 SER OG : rot 180:sc= -1.8! USER MOD Single : A 32 GLN : amide:sc= -2.49 K(o=-2.5,f=-6.7!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot -150:sc= -0.252 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.234 K(o=-0.23,f=-2.6!) 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= -0.927 USER MOD Single : A 65 SER OG : rot 180:sc= -2.94! USER MOD Single : A 69 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= -1.6! USER MOD Single : A 79 CYS SG : rot 110:sc= -0.244 USER MOD ----------------------------------------------------------------- ATOM 277 N GLU A 19 94.645 -11.474 8.150 1.00 0.00 N ATOM 278 CA GLU A 19 95.924 -10.914 7.646 1.00 0.00 C ATOM 279 C GLU A 19 95.702 -9.460 7.243 1.00 0.00 C ATOM 280 O GLU A 19 96.547 -8.610 7.442 1.00 0.00 O ATOM 281 CB GLU A 19 96.288 -11.765 6.429 1.00 0.00 C ATOM 282 CG GLU A 19 97.403 -12.743 6.806 1.00 0.00 C ATOM 283 CD GLU A 19 98.719 -12.286 6.175 1.00 0.00 C ATOM 284 OE1 GLU A 19 98.849 -12.408 4.968 1.00 0.00 O ATOM 285 OE2 GLU A 19 99.576 -11.822 6.909 1.00 0.00 O ATOM 0 HA GLU A 19 96.719 -10.934 8.391 1.00 0.00 H new ATOM 0 HB2 GLU A 19 95.412 -12.312 6.079 1.00 0.00 H new ATOM 0 HB3 GLU A 19 96.613 -11.125 5.608 1.00 0.00 H new ATOM 0 HG2 GLU A 19 97.506 -12.793 7.890 1.00 0.00 H new ATOM 0 HG3 GLU A 19 97.152 -13.747 6.463 1.00 0.00 H new ATOM 292 N GLN A 20 94.554 -9.168 6.699 1.00 0.00 N ATOM 293 CA GLN A 20 94.256 -7.766 6.307 1.00 0.00 C ATOM 294 C GLN A 20 93.221 -7.187 7.274 1.00 0.00 C ATOM 295 O GLN A 20 93.142 -5.993 7.478 1.00 0.00 O ATOM 296 CB GLN A 20 93.721 -7.841 4.866 1.00 0.00 C ATOM 297 CG GLN A 20 92.195 -7.982 4.856 1.00 0.00 C ATOM 298 CD GLN A 20 91.744 -8.485 3.482 1.00 0.00 C ATOM 299 OE1 GLN A 20 92.423 -8.280 2.495 1.00 0.00 O ATOM 300 NE2 GLN A 20 90.621 -9.139 3.377 1.00 0.00 N ATOM 0 H GLN A 20 93.811 -9.840 6.510 1.00 0.00 H new ATOM 0 HA GLN A 20 95.129 -7.115 6.350 1.00 0.00 H new ATOM 0 HB2 GLN A 20 94.011 -6.944 4.319 1.00 0.00 H new ATOM 0 HB3 GLN A 20 94.172 -8.689 4.350 1.00 0.00 H new ATOM 0 HG2 GLN A 20 91.877 -8.677 5.633 1.00 0.00 H new ATOM 0 HG3 GLN A 20 91.728 -7.022 5.076 1.00 0.00 H new ATOM 0 HE21 GLN A 20 90.052 -9.311 4.206 1.00 0.00 H new ATOM 0 HE22 GLN A 20 90.312 -9.479 2.466 1.00 0.00 H new ATOM 309 N ARG A 21 92.441 -8.038 7.885 1.00 0.00 N ATOM 310 CA ARG A 21 91.423 -7.553 8.856 1.00 0.00 C ATOM 311 C ARG A 21 92.123 -7.102 10.137 1.00 0.00 C ATOM 312 O ARG A 21 91.573 -6.371 10.936 1.00 0.00 O ATOM 313 CB ARG A 21 90.529 -8.763 9.126 1.00 0.00 C ATOM 314 CG ARG A 21 89.094 -8.445 8.702 1.00 0.00 C ATOM 315 CD ARG A 21 88.279 -9.739 8.648 1.00 0.00 C ATOM 316 NE ARG A 21 87.072 -9.400 7.846 1.00 0.00 N ATOM 317 CZ ARG A 21 85.884 -9.526 8.370 1.00 0.00 C ATOM 318 NH1 ARG A 21 85.580 -8.872 9.458 1.00 0.00 N ATOM 319 NH2 ARG A 21 85.001 -10.304 7.806 1.00 0.00 N ATOM 0 H ARG A 21 92.466 -9.049 7.752 1.00 0.00 H new ATOM 0 HA ARG A 21 90.849 -6.705 8.482 1.00 0.00 H new ATOM 0 HB2 ARG A 21 90.897 -9.630 8.577 1.00 0.00 H new ATOM 0 HB3 ARG A 21 90.558 -9.020 10.185 1.00 0.00 H new ATOM 0 HG2 ARG A 21 88.642 -7.747 9.406 1.00 0.00 H new ATOM 0 HG3 ARG A 21 89.091 -7.960 7.726 1.00 0.00 H new ATOM 0 HD2 ARG A 21 88.848 -10.545 8.184 1.00 0.00 H new ATOM 0 HD3 ARG A 21 88.007 -10.076 9.648 1.00 0.00 H new ATOM 0 HE ARG A 21 87.174 -9.069 6.887 1.00 0.00 H new ATOM 0 HH11 ARG A 21 86.271 -8.264 9.897 1.00 0.00 H new ATOM 0 HH12 ARG A 21 84.652 -8.969 9.869 1.00 0.00 H new ATOM 0 HH21 ARG A 21 85.240 -10.814 6.955 1.00 0.00 H new ATOM 0 HH22 ARG A 21 84.072 -10.402 8.216 1.00 0.00 H new ATOM 333 N GLU A 22 93.340 -7.532 10.332 1.00 0.00 N ATOM 334 CA GLU A 22 94.087 -7.127 11.557 1.00 0.00 C ATOM 335 C GLU A 22 94.442 -5.640 11.481 1.00 0.00 C ATOM 336 O GLU A 22 94.202 -4.886 12.402 1.00 0.00 O ATOM 337 CB GLU A 22 95.354 -7.985 11.551 1.00 0.00 C ATOM 338 CG GLU A 22 95.087 -9.295 12.294 1.00 0.00 C ATOM 339 CD GLU A 22 94.944 -9.013 13.791 1.00 0.00 C ATOM 340 OE1 GLU A 22 95.902 -8.543 14.380 1.00 0.00 O ATOM 341 OE2 GLU A 22 93.876 -9.274 14.323 1.00 0.00 O ATOM 0 H GLU A 22 93.849 -8.146 9.696 1.00 0.00 H new ATOM 0 HA GLU A 22 93.506 -7.272 12.468 1.00 0.00 H new ATOM 0 HB2 GLU A 22 95.661 -8.192 10.526 1.00 0.00 H new ATOM 0 HB3 GLU A 22 96.173 -7.446 12.026 1.00 0.00 H new ATOM 0 HG2 GLU A 22 94.179 -9.763 11.913 1.00 0.00 H new ATOM 0 HG3 GLU A 22 95.904 -9.996 12.122 1.00 0.00 H new ATOM 348 N TYR A 23 95.007 -5.214 10.384 1.00 0.00 N ATOM 349 CA TYR A 23 95.372 -3.776 10.243 1.00 0.00 C ATOM 350 C TYR A 23 94.115 -2.941 9.983 1.00 0.00 C ATOM 351 O TYR A 23 93.975 -1.842 10.479 1.00 0.00 O ATOM 352 CB TYR A 23 96.309 -3.720 9.036 1.00 0.00 C ATOM 353 CG TYR A 23 97.468 -2.799 9.336 1.00 0.00 C ATOM 354 CD1 TYR A 23 97.231 -1.468 9.700 1.00 0.00 C ATOM 355 CD2 TYR A 23 98.781 -3.278 9.251 1.00 0.00 C ATOM 356 CE1 TYR A 23 98.306 -0.615 9.978 1.00 0.00 C ATOM 357 CE2 TYR A 23 99.856 -2.425 9.528 1.00 0.00 C ATOM 358 CZ TYR A 23 99.619 -1.094 9.892 1.00 0.00 C ATOM 359 OH TYR A 23 100.679 -0.254 10.166 1.00 0.00 O ATOM 0 H TYR A 23 95.231 -5.800 9.580 1.00 0.00 H new ATOM 0 HA TYR A 23 95.843 -3.378 11.142 1.00 0.00 H new ATOM 0 HB2 TYR A 23 96.677 -4.719 8.802 1.00 0.00 H new ATOM 0 HB3 TYR A 23 95.768 -3.366 8.159 1.00 0.00 H new ATOM 0 HD1 TYR A 23 96.218 -1.099 9.766 1.00 0.00 H new ATOM 0 HD2 TYR A 23 98.964 -4.305 8.972 1.00 0.00 H new ATOM 0 HE1 TYR A 23 98.123 0.412 10.259 1.00 0.00 H new ATOM 0 HE2 TYR A 23 100.869 -2.794 9.461 1.00 0.00 H new ATOM 0 HH TYR A 23 101.521 -0.745 10.061 1.00 0.00 H new ATOM 369 N TYR A 24 93.199 -3.458 9.208 1.00 0.00 N ATOM 370 CA TYR A 24 91.952 -2.694 8.918 1.00 0.00 C ATOM 371 C TYR A 24 91.225 -2.360 10.223 1.00 0.00 C ATOM 372 O TYR A 24 90.768 -1.252 10.425 1.00 0.00 O ATOM 373 CB TYR A 24 91.102 -3.630 8.055 1.00 0.00 C ATOM 374 CG TYR A 24 91.538 -3.532 6.611 1.00 0.00 C ATOM 375 CD1 TYR A 24 91.818 -2.283 6.043 1.00 0.00 C ATOM 376 CD2 TYR A 24 91.660 -4.695 5.837 1.00 0.00 C ATOM 377 CE1 TYR A 24 92.219 -2.195 4.704 1.00 0.00 C ATOM 378 CE2 TYR A 24 92.063 -4.607 4.499 1.00 0.00 C ATOM 379 CZ TYR A 24 92.341 -3.357 3.932 1.00 0.00 C ATOM 380 OH TYR A 24 92.737 -3.270 2.613 1.00 0.00 O ATOM 0 H TYR A 24 93.261 -4.374 8.764 1.00 0.00 H new ATOM 0 HA TYR A 24 92.154 -1.749 8.414 1.00 0.00 H new ATOM 0 HB2 TYR A 24 91.204 -4.657 8.406 1.00 0.00 H new ATOM 0 HB3 TYR A 24 90.048 -3.366 8.145 1.00 0.00 H new ATOM 0 HD1 TYR A 24 91.725 -1.387 6.638 1.00 0.00 H new ATOM 0 HD2 TYR A 24 91.443 -5.659 6.273 1.00 0.00 H new ATOM 0 HE1 TYR A 24 92.434 -1.231 4.267 1.00 0.00 H new ATOM 0 HE2 TYR A 24 92.159 -5.503 3.904 1.00 0.00 H new ATOM 0 HH TYR A 24 92.772 -4.168 2.222 1.00 0.00 H new ATOM 390 N VAL A 25 91.117 -3.309 11.112 1.00 0.00 N ATOM 391 CA VAL A 25 90.422 -3.046 12.403 1.00 0.00 C ATOM 392 C VAL A 25 91.213 -2.029 13.231 1.00 0.00 C ATOM 393 O VAL A 25 90.653 -1.136 13.836 1.00 0.00 O ATOM 394 CB VAL A 25 90.380 -4.400 13.113 1.00 0.00 C ATOM 395 CG1 VAL A 25 89.899 -4.209 14.552 1.00 0.00 C ATOM 396 CG2 VAL A 25 89.417 -5.331 12.373 1.00 0.00 C ATOM 0 H VAL A 25 91.480 -4.255 11.000 1.00 0.00 H new ATOM 0 HA VAL A 25 89.425 -2.631 12.259 1.00 0.00 H new ATOM 0 HB VAL A 25 91.378 -4.838 13.120 1.00 0.00 H new ATOM 0 HG11 VAL A 25 89.869 -5.175 15.057 1.00 0.00 H new ATOM 0 HG12 VAL A 25 90.584 -3.545 15.079 1.00 0.00 H new ATOM 0 HG13 VAL A 25 88.901 -3.772 14.547 1.00 0.00 H new ATOM 0 HG21 VAL A 25 89.385 -6.297 12.877 1.00 0.00 H new ATOM 0 HG22 VAL A 25 88.419 -4.892 12.367 1.00 0.00 H new ATOM 0 HG23 VAL A 25 89.760 -5.468 11.347 1.00 0.00 H new ATOM 406 N ASN A 26 92.511 -2.157 13.262 1.00 0.00 N ATOM 407 CA ASN A 26 93.335 -1.195 14.051 1.00 0.00 C ATOM 408 C ASN A 26 92.962 0.244 13.685 1.00 0.00 C ATOM 409 O ASN A 26 93.210 1.169 14.432 1.00 0.00 O ATOM 410 CB ASN A 26 94.781 -1.494 13.654 1.00 0.00 C ATOM 411 CG ASN A 26 95.553 -1.996 14.875 1.00 0.00 C ATOM 412 OD1 ASN A 26 95.091 -2.869 15.584 1.00 0.00 O ATOM 413 ND2 ASN A 26 96.718 -1.480 15.152 1.00 0.00 N ATOM 0 H ASN A 26 93.037 -2.884 12.777 1.00 0.00 H new ATOM 0 HA ASN A 26 93.178 -1.299 15.125 1.00 0.00 H new ATOM 0 HB2 ASN A 26 94.804 -2.243 12.863 1.00 0.00 H new ATOM 0 HB3 ASN A 26 95.253 -0.596 13.256 1.00 0.00 H new ATOM 0 HD21 ASN A 26 97.242 -1.809 15.963 1.00 0.00 H new ATOM 0 HD22 ASN A 26 97.106 -0.748 14.557 1.00 0.00 H new ATOM 420 N GLN A 27 92.366 0.440 12.540 1.00 0.00 N ATOM 421 CA GLN A 27 91.975 1.813 12.127 1.00 0.00 C ATOM 422 C GLN A 27 90.571 2.126 12.662 1.00 0.00 C ATOM 423 O GLN A 27 90.318 3.194 13.184 1.00 0.00 O ATOM 424 CB GLN A 27 92.005 1.765 10.593 1.00 0.00 C ATOM 425 CG GLN A 27 90.968 2.721 10.004 1.00 0.00 C ATOM 426 CD GLN A 27 91.375 4.166 10.303 1.00 0.00 C ATOM 427 OE1 GLN A 27 90.599 4.910 11.045 1.00 0.00 O flip ATOM 428 NE2 GLN A 27 92.408 4.622 9.858 1.00 0.00 N flip ATOM 0 H GLN A 27 92.134 -0.296 11.873 1.00 0.00 H new ATOM 0 HA GLN A 27 92.631 2.593 12.514 1.00 0.00 H new ATOM 0 HB2 GLN A 27 92.999 2.033 10.235 1.00 0.00 H new ATOM 0 HB3 GLN A 27 91.806 0.749 10.252 1.00 0.00 H new ATOM 0 HG2 GLN A 27 90.889 2.570 8.927 1.00 0.00 H new ATOM 0 HG3 GLN A 27 89.985 2.514 10.428 1.00 0.00 H new ATOM 0 HE21 GLN A 27 93.014 4.041 9.279 1.00 0.00 H new ATOM 0 HE22 GLN A 27 92.670 5.586 10.063 1.00 0.00 H new ATOM 437 N PHE A 28 89.663 1.196 12.544 1.00 0.00 N ATOM 438 CA PHE A 28 88.281 1.430 13.052 1.00 0.00 C ATOM 439 C PHE A 28 88.299 1.486 14.581 1.00 0.00 C ATOM 440 O PHE A 28 87.346 1.899 15.211 1.00 0.00 O ATOM 441 CB PHE A 28 87.478 0.224 12.555 1.00 0.00 C ATOM 442 CG PHE A 28 86.176 0.105 13.316 1.00 0.00 C ATOM 443 CD1 PHE A 28 86.173 -0.327 14.650 1.00 0.00 C ATOM 444 CD2 PHE A 28 84.967 0.415 12.680 1.00 0.00 C ATOM 445 CE1 PHE A 28 84.964 -0.446 15.345 1.00 0.00 C ATOM 446 CE2 PHE A 28 83.758 0.293 13.376 1.00 0.00 C ATOM 447 CZ PHE A 28 83.756 -0.137 14.707 1.00 0.00 C ATOM 0 H PHE A 28 89.819 0.283 12.117 1.00 0.00 H new ATOM 0 HA PHE A 28 87.852 2.370 12.706 1.00 0.00 H new ATOM 0 HB2 PHE A 28 87.275 0.329 11.489 1.00 0.00 H new ATOM 0 HB3 PHE A 28 88.064 -0.687 12.680 1.00 0.00 H new ATOM 0 HD1 PHE A 28 87.104 -0.568 15.141 1.00 0.00 H new ATOM 0 HD2 PHE A 28 84.967 0.748 11.653 1.00 0.00 H new ATOM 0 HE1 PHE A 28 84.963 -0.776 16.373 1.00 0.00 H new ATOM 0 HE2 PHE A 28 82.826 0.531 12.885 1.00 0.00 H new ATOM 0 HZ PHE A 28 82.823 -0.231 15.243 1.00 0.00 H new ATOM 457 N ARG A 29 89.381 1.072 15.182 1.00 0.00 N ATOM 458 CA ARG A 29 89.469 1.100 16.668 1.00 0.00 C ATOM 459 C ARG A 29 89.800 2.514 17.154 1.00 0.00 C ATOM 460 O ARG A 29 89.297 2.966 18.164 1.00 0.00 O ATOM 461 CB ARG A 29 90.603 0.134 17.015 1.00 0.00 C ATOM 462 CG ARG A 29 90.305 -0.547 18.353 1.00 0.00 C ATOM 463 CD ARG A 29 90.861 -1.973 18.335 1.00 0.00 C ATOM 464 NE ARG A 29 91.927 -1.983 19.375 1.00 0.00 N ATOM 465 CZ ARG A 29 93.118 -2.433 19.085 1.00 0.00 C ATOM 466 NH1 ARG A 29 94.026 -1.622 18.617 1.00 0.00 N ATOM 467 NH2 ARG A 29 93.400 -3.695 19.264 1.00 0.00 N ATOM 0 H ARG A 29 90.209 0.715 14.706 1.00 0.00 H new ATOM 0 HA ARG A 29 88.530 0.815 17.142 1.00 0.00 H new ATOM 0 HB2 ARG A 29 90.710 -0.615 16.230 1.00 0.00 H new ATOM 0 HB3 ARG A 29 91.549 0.673 17.072 1.00 0.00 H new ATOM 0 HG2 ARG A 29 90.754 0.019 19.169 1.00 0.00 H new ATOM 0 HG3 ARG A 29 89.230 -0.567 18.532 1.00 0.00 H new ATOM 0 HD2 ARG A 29 90.083 -2.703 18.560 1.00 0.00 H new ATOM 0 HD3 ARG A 29 91.263 -2.228 17.355 1.00 0.00 H new ATOM 0 HE ARG A 29 91.727 -1.638 20.314 1.00 0.00 H new ATOM 0 HH11 ARG A 29 93.806 -0.636 18.477 1.00 0.00 H new ATOM 0 HH12 ARG A 29 94.956 -1.974 18.391 1.00 0.00 H new ATOM 0 HH21 ARG A 29 92.690 -4.329 19.630 1.00 0.00 H new ATOM 0 HH22 ARG A 29 94.330 -4.047 19.038 1.00 0.00 H new ATOM 481 N SER A 30 90.641 3.216 16.445 1.00 0.00 N ATOM 482 CA SER A 30 90.997 4.601 16.869 1.00 0.00 C ATOM 483 C SER A 30 89.739 5.351 17.309 1.00 0.00 C ATOM 484 O SER A 30 89.786 6.232 18.144 1.00 0.00 O ATOM 485 CB SER A 30 91.606 5.254 15.629 1.00 0.00 C ATOM 486 OG SER A 30 90.573 5.865 14.866 1.00 0.00 O ATOM 0 H SER A 30 91.097 2.892 15.592 1.00 0.00 H new ATOM 0 HA SER A 30 91.688 4.612 17.712 1.00 0.00 H new ATOM 0 HB2 SER A 30 92.347 5.998 15.922 1.00 0.00 H new ATOM 0 HB3 SER A 30 92.125 4.507 15.028 1.00 0.00 H new ATOM 0 HG SER A 30 90.960 6.286 14.070 1.00 0.00 H new ATOM 492 N LEU A 31 88.611 5.002 16.754 1.00 0.00 N ATOM 493 CA LEU A 31 87.347 5.686 17.136 1.00 0.00 C ATOM 494 C LEU A 31 86.467 4.737 17.953 1.00 0.00 C ATOM 495 O LEU A 31 85.703 5.155 18.801 1.00 0.00 O ATOM 496 CB LEU A 31 86.666 6.042 15.812 1.00 0.00 C ATOM 497 CG LEU A 31 87.700 6.604 14.834 1.00 0.00 C ATOM 498 CD1 LEU A 31 87.800 5.687 13.614 1.00 0.00 C ATOM 499 CD2 LEU A 31 87.268 8.002 14.384 1.00 0.00 C ATOM 0 H LEU A 31 88.512 4.270 16.050 1.00 0.00 H new ATOM 0 HA LEU A 31 87.524 6.570 17.749 1.00 0.00 H new ATOM 0 HB2 LEU A 31 86.192 5.157 15.386 1.00 0.00 H new ATOM 0 HB3 LEU A 31 85.877 6.775 15.983 1.00 0.00 H new ATOM 0 HG LEU A 31 88.671 6.662 15.326 1.00 0.00 H new ATOM 0 HD11 LEU A 31 88.537 6.087 12.917 1.00 0.00 H new ATOM 0 HD12 LEU A 31 88.106 4.690 13.932 1.00 0.00 H new ATOM 0 HD13 LEU A 31 86.829 5.629 13.122 1.00 0.00 H new ATOM 0 HD21 LEU A 31 88.004 8.404 13.687 1.00 0.00 H new ATOM 0 HD22 LEU A 31 86.297 7.942 13.892 1.00 0.00 H new ATOM 0 HD23 LEU A 31 87.195 8.657 15.252 1.00 0.00 H new ATOM 511 N GLN A 32 86.570 3.460 17.703 1.00 0.00 N ATOM 512 CA GLN A 32 85.743 2.480 18.459 1.00 0.00 C ATOM 513 C GLN A 32 86.627 1.640 19.386 1.00 0.00 C ATOM 514 O GLN A 32 87.432 0.852 18.930 1.00 0.00 O ATOM 515 CB GLN A 32 85.098 1.599 17.390 1.00 0.00 C ATOM 516 CG GLN A 32 83.671 1.246 17.811 1.00 0.00 C ATOM 517 CD GLN A 32 82.885 2.530 18.082 1.00 0.00 C ATOM 518 OE1 GLN A 32 83.227 3.583 17.580 1.00 0.00 O ATOM 519 NE2 GLN A 32 81.837 2.488 18.859 1.00 0.00 N ATOM 0 H GLN A 32 87.193 3.053 17.006 1.00 0.00 H new ATOM 0 HA GLN A 32 85.000 2.968 19.089 1.00 0.00 H new ATOM 0 HB2 GLN A 32 85.087 2.120 16.433 1.00 0.00 H new ATOM 0 HB3 GLN A 32 85.683 0.690 17.252 1.00 0.00 H new ATOM 0 HG2 GLN A 32 83.182 0.667 17.028 1.00 0.00 H new ATOM 0 HG3 GLN A 32 83.688 0.622 18.705 1.00 0.00 H new ATOM 0 HE21 GLN A 32 81.550 1.605 19.280 1.00 0.00 H new ATOM 0 HE22 GLN A 32 81.305 3.338 19.045 1.00 0.00 H new ATOM 528 N PRO A 33 86.447 1.839 20.665 1.00 0.00 N ATOM 529 CA PRO A 33 87.239 1.089 21.671 1.00 0.00 C ATOM 530 C PRO A 33 86.917 -0.404 21.595 1.00 0.00 C ATOM 531 O PRO A 33 87.796 -1.241 21.556 1.00 0.00 O ATOM 532 CB PRO A 33 86.790 1.670 23.011 1.00 0.00 C ATOM 533 CG PRO A 33 85.496 2.371 22.735 1.00 0.00 C ATOM 534 CD PRO A 33 85.499 2.768 21.285 1.00 0.00 C ATOM 0 HA PRO A 33 88.314 1.183 21.516 1.00 0.00 H new ATOM 0 HB2 PRO A 33 86.659 0.884 23.754 1.00 0.00 H new ATOM 0 HB3 PRO A 33 87.534 2.362 23.407 1.00 0.00 H new ATOM 0 HG2 PRO A 33 84.651 1.717 22.952 1.00 0.00 H new ATOM 0 HG3 PRO A 33 85.391 3.249 23.373 1.00 0.00 H new ATOM 0 HD2 PRO A 33 84.506 2.678 20.845 1.00 0.00 H new ATOM 0 HD3 PRO A 33 85.813 3.804 21.155 1.00 0.00 H new ATOM 542 N ASP A 34 85.659 -0.740 21.576 1.00 0.00 N ATOM 543 CA ASP A 34 85.267 -2.176 21.504 1.00 0.00 C ATOM 544 C ASP A 34 85.781 -2.802 20.203 1.00 0.00 C ATOM 545 O ASP A 34 85.589 -2.256 19.135 1.00 0.00 O ATOM 546 CB ASP A 34 83.739 -2.168 21.523 1.00 0.00 C ATOM 547 CG ASP A 34 83.244 -2.267 22.969 1.00 0.00 C ATOM 548 OD1 ASP A 34 83.837 -1.629 23.822 1.00 0.00 O ATOM 549 OD2 ASP A 34 82.280 -2.980 23.197 1.00 0.00 O ATOM 0 H ASP A 34 84.882 -0.080 21.607 1.00 0.00 H new ATOM 0 HA ASP A 34 85.685 -2.759 22.324 1.00 0.00 H new ATOM 0 HB2 ASP A 34 83.364 -1.255 21.061 1.00 0.00 H new ATOM 0 HB3 ASP A 34 83.353 -3.003 20.938 1.00 0.00 H new ATOM 554 N PRO A 35 86.422 -3.933 20.339 1.00 0.00 N ATOM 555 CA PRO A 35 86.971 -4.642 19.157 1.00 0.00 C ATOM 556 C PRO A 35 85.843 -5.008 18.186 1.00 0.00 C ATOM 557 O PRO A 35 85.948 -4.810 16.993 1.00 0.00 O ATOM 558 CB PRO A 35 87.613 -5.903 19.738 1.00 0.00 C ATOM 559 CG PRO A 35 87.744 -5.651 21.209 1.00 0.00 C ATOM 560 CD PRO A 35 86.691 -4.646 21.587 1.00 0.00 C ATOM 0 HA PRO A 35 87.682 -4.036 18.595 1.00 0.00 H new ATOM 0 HB2 PRO A 35 86.996 -6.781 19.545 1.00 0.00 H new ATOM 0 HB3 PRO A 35 88.586 -6.091 19.285 1.00 0.00 H new ATOM 0 HG2 PRO A 35 87.611 -6.576 21.770 1.00 0.00 H new ATOM 0 HG3 PRO A 35 88.738 -5.273 21.447 1.00 0.00 H new ATOM 0 HD2 PRO A 35 85.794 -5.132 21.971 1.00 0.00 H new ATOM 0 HD3 PRO A 35 87.045 -3.970 22.365 1.00 0.00 H new ATOM 568 N SER A 36 84.764 -5.539 18.693 1.00 0.00 N ATOM 569 CA SER A 36 83.629 -5.917 17.802 1.00 0.00 C ATOM 570 C SER A 36 82.452 -4.963 18.016 1.00 0.00 C ATOM 571 O SER A 36 81.402 -5.353 18.490 1.00 0.00 O ATOM 572 CB SER A 36 83.251 -7.337 18.222 1.00 0.00 C ATOM 573 OG SER A 36 82.958 -8.107 17.064 1.00 0.00 O ATOM 0 H SER A 36 84.619 -5.728 19.685 1.00 0.00 H new ATOM 0 HA SER A 36 83.896 -5.863 16.747 1.00 0.00 H new ATOM 0 HB2 SER A 36 84.069 -7.794 18.779 1.00 0.00 H new ATOM 0 HB3 SER A 36 82.387 -7.314 18.886 1.00 0.00 H new ATOM 0 HG SER A 36 82.717 -9.019 17.330 1.00 0.00 H new ATOM 579 N SER A 37 82.616 -3.715 17.673 1.00 0.00 N ATOM 580 CA SER A 37 81.505 -2.740 17.860 1.00 0.00 C ATOM 581 C SER A 37 81.256 -1.964 16.564 1.00 0.00 C ATOM 582 O SER A 37 81.776 -2.296 15.518 1.00 0.00 O ATOM 583 CB SER A 37 81.988 -1.798 18.962 1.00 0.00 C ATOM 584 OG SER A 37 81.170 -1.963 20.112 1.00 0.00 O ATOM 0 H SER A 37 83.470 -3.329 17.272 1.00 0.00 H new ATOM 0 HA SER A 37 80.567 -3.229 18.122 1.00 0.00 H new ATOM 0 HB2 SER A 37 83.028 -2.011 19.208 1.00 0.00 H new ATOM 0 HB3 SER A 37 81.947 -0.765 18.617 1.00 0.00 H new ATOM 0 HG SER A 37 81.127 -1.118 20.607 1.00 0.00 H new ATOM 590 N PHE A 38 80.460 -0.934 16.628 1.00 0.00 N ATOM 591 CA PHE A 38 80.171 -0.132 15.403 1.00 0.00 C ATOM 592 C PHE A 38 80.537 1.337 15.635 1.00 0.00 C ATOM 593 O PHE A 38 80.324 1.876 16.703 1.00 0.00 O ATOM 594 CB PHE A 38 78.664 -0.280 15.185 1.00 0.00 C ATOM 595 CG PHE A 38 77.920 0.435 16.288 1.00 0.00 C ATOM 596 CD1 PHE A 38 77.783 1.827 16.250 1.00 0.00 C ATOM 597 CD2 PHE A 38 77.367 -0.295 17.347 1.00 0.00 C ATOM 598 CE1 PHE A 38 77.090 2.490 17.271 1.00 0.00 C ATOM 599 CE2 PHE A 38 76.675 0.368 18.368 1.00 0.00 C ATOM 600 CZ PHE A 38 76.537 1.761 18.330 1.00 0.00 C ATOM 0 H PHE A 38 79.995 -0.611 17.477 1.00 0.00 H new ATOM 0 HA PHE A 38 80.745 -0.470 14.540 1.00 0.00 H new ATOM 0 HB2 PHE A 38 78.384 0.134 14.216 1.00 0.00 H new ATOM 0 HB3 PHE A 38 78.390 -1.335 15.172 1.00 0.00 H new ATOM 0 HD1 PHE A 38 78.211 2.390 15.434 1.00 0.00 H new ATOM 0 HD2 PHE A 38 77.474 -1.369 17.376 1.00 0.00 H new ATOM 0 HE1 PHE A 38 76.982 3.564 17.241 1.00 0.00 H new ATOM 0 HE2 PHE A 38 76.248 -0.195 19.185 1.00 0.00 H new ATOM 0 HZ PHE A 38 76.004 2.273 19.118 1.00 0.00 H new ATOM 610 N ILE A 39 81.076 1.992 14.643 1.00 0.00 N ATOM 611 CA ILE A 39 81.442 3.429 14.814 1.00 0.00 C ATOM 612 C ILE A 39 80.253 4.310 14.426 1.00 0.00 C ATOM 613 O ILE A 39 79.355 3.884 13.726 1.00 0.00 O ATOM 614 CB ILE A 39 82.625 3.658 13.867 1.00 0.00 C ATOM 615 CG1 ILE A 39 83.918 3.207 14.547 1.00 0.00 C ATOM 616 CG2 ILE A 39 82.738 5.144 13.517 1.00 0.00 C ATOM 617 CD1 ILE A 39 85.083 3.342 13.565 1.00 0.00 C ATOM 0 H ILE A 39 81.279 1.597 13.725 1.00 0.00 H new ATOM 0 HA ILE A 39 81.703 3.677 15.843 1.00 0.00 H new ATOM 0 HB ILE A 39 82.464 3.083 12.955 1.00 0.00 H new ATOM 0 HG12 ILE A 39 84.105 3.811 15.435 1.00 0.00 H new ATOM 0 HG13 ILE A 39 83.826 2.173 14.879 1.00 0.00 H new ATOM 0 HG21 ILE A 39 83.582 5.296 12.844 1.00 0.00 H new ATOM 0 HG22 ILE A 39 81.821 5.474 13.029 1.00 0.00 H new ATOM 0 HG23 ILE A 39 82.892 5.722 14.428 1.00 0.00 H new ATOM 0 HD11 ILE A 39 86.006 3.021 14.049 1.00 0.00 H new ATOM 0 HD12 ILE A 39 84.896 2.719 12.690 1.00 0.00 H new ATOM 0 HD13 ILE A 39 85.179 4.383 13.255 1.00 0.00 H new ATOM 629 N SER A 40 80.238 5.533 14.874 1.00 0.00 N ATOM 630 CA SER A 40 79.104 6.435 14.530 1.00 0.00 C ATOM 631 C SER A 40 79.070 6.696 13.021 1.00 0.00 C ATOM 632 O SER A 40 79.992 6.367 12.302 1.00 0.00 O ATOM 633 CB SER A 40 79.378 7.727 15.297 1.00 0.00 C ATOM 634 OG SER A 40 78.492 7.814 16.404 1.00 0.00 O ATOM 0 H SER A 40 80.961 5.947 15.463 1.00 0.00 H new ATOM 0 HA SER A 40 78.139 6.003 14.795 1.00 0.00 H new ATOM 0 HB2 SER A 40 80.412 7.746 15.642 1.00 0.00 H new ATOM 0 HB3 SER A 40 79.245 8.588 14.642 1.00 0.00 H new ATOM 0 HG SER A 40 78.667 8.642 16.899 1.00 0.00 H new ATOM 640 N GLY A 41 78.009 7.283 12.538 1.00 0.00 N ATOM 641 CA GLY A 41 77.909 7.566 11.078 1.00 0.00 C ATOM 642 C GLY A 41 78.801 8.755 10.722 1.00 0.00 C ATOM 643 O GLY A 41 79.959 8.593 10.397 1.00 0.00 O ATOM 0 H GLY A 41 77.206 7.579 13.093 1.00 0.00 H new ATOM 0 HA2 GLY A 41 78.211 6.689 10.506 1.00 0.00 H new ATOM 0 HA3 GLY A 41 76.875 7.781 10.809 1.00 0.00 H new ATOM 647 N SER A 42 78.272 9.949 10.780 1.00 0.00 N ATOM 648 CA SER A 42 79.095 11.149 10.441 1.00 0.00 C ATOM 649 C SER A 42 80.500 11.015 11.034 1.00 0.00 C ATOM 650 O SER A 42 81.478 11.418 10.437 1.00 0.00 O ATOM 651 CB SER A 42 78.358 12.327 11.077 1.00 0.00 C ATOM 652 OG SER A 42 77.135 12.547 10.386 1.00 0.00 O ATOM 0 H SER A 42 77.307 10.146 11.047 1.00 0.00 H new ATOM 0 HA SER A 42 79.215 11.274 9.365 1.00 0.00 H new ATOM 0 HB2 SER A 42 78.162 12.122 12.130 1.00 0.00 H new ATOM 0 HB3 SER A 42 78.978 13.223 11.036 1.00 0.00 H new ATOM 0 HG SER A 42 76.660 13.301 10.794 1.00 0.00 H new ATOM 658 N VAL A 43 80.606 10.452 12.205 1.00 0.00 N ATOM 659 CA VAL A 43 81.947 10.291 12.838 1.00 0.00 C ATOM 660 C VAL A 43 82.882 9.509 11.914 1.00 0.00 C ATOM 661 O VAL A 43 83.986 9.929 11.632 1.00 0.00 O ATOM 662 CB VAL A 43 81.679 9.506 14.122 1.00 0.00 C ATOM 663 CG1 VAL A 43 82.987 8.901 14.639 1.00 0.00 C ATOM 664 CG2 VAL A 43 81.099 10.446 15.181 1.00 0.00 C ATOM 0 H VAL A 43 79.822 10.096 12.752 1.00 0.00 H new ATOM 0 HA VAL A 43 82.430 11.248 13.035 1.00 0.00 H new ATOM 0 HB VAL A 43 80.968 8.706 13.915 1.00 0.00 H new ATOM 0 HG11 VAL A 43 82.793 8.342 15.554 1.00 0.00 H new ATOM 0 HG12 VAL A 43 83.401 8.231 13.886 1.00 0.00 H new ATOM 0 HG13 VAL A 43 83.700 9.699 14.846 1.00 0.00 H new ATOM 0 HG21 VAL A 43 80.907 9.888 16.097 1.00 0.00 H new ATOM 0 HG22 VAL A 43 81.810 11.246 15.386 1.00 0.00 H new ATOM 0 HG23 VAL A 43 80.166 10.875 14.815 1.00 0.00 H new ATOM 674 N ALA A 44 82.452 8.371 11.445 1.00 0.00 N ATOM 675 CA ALA A 44 83.326 7.563 10.544 1.00 0.00 C ATOM 676 C ALA A 44 83.484 8.256 9.189 1.00 0.00 C ATOM 677 O ALA A 44 84.513 8.165 8.552 1.00 0.00 O ATOM 678 CB ALA A 44 82.602 6.226 10.385 1.00 0.00 C ATOM 0 H ALA A 44 81.538 7.965 11.644 1.00 0.00 H new ATOM 0 HA ALA A 44 84.330 7.437 10.949 1.00 0.00 H new ATOM 0 HB1 ALA A 44 83.183 5.573 9.734 1.00 0.00 H new ATOM 0 HB2 ALA A 44 82.487 5.756 11.362 1.00 0.00 H new ATOM 0 HB3 ALA A 44 81.619 6.395 9.946 1.00 0.00 H new ATOM 684 N LYS A 45 82.475 8.953 8.741 1.00 0.00 N ATOM 685 CA LYS A 45 82.579 9.651 7.429 1.00 0.00 C ATOM 686 C LYS A 45 83.465 10.891 7.567 1.00 0.00 C ATOM 687 O LYS A 45 83.849 11.507 6.592 1.00 0.00 O ATOM 688 CB LYS A 45 81.148 10.052 7.075 1.00 0.00 C ATOM 689 CG LYS A 45 80.524 8.983 6.176 1.00 0.00 C ATOM 690 CD LYS A 45 79.682 9.659 5.092 1.00 0.00 C ATOM 691 CE LYS A 45 78.615 10.539 5.750 1.00 0.00 C ATOM 692 NZ LYS A 45 77.733 10.977 4.632 1.00 0.00 N ATOM 0 H LYS A 45 81.585 9.069 9.226 1.00 0.00 H new ATOM 0 HA LYS A 45 83.024 9.021 6.659 1.00 0.00 H new ATOM 0 HB2 LYS A 45 80.557 10.168 7.983 1.00 0.00 H new ATOM 0 HB3 LYS A 45 81.145 11.016 6.567 1.00 0.00 H new ATOM 0 HG2 LYS A 45 81.305 8.375 5.719 1.00 0.00 H new ATOM 0 HG3 LYS A 45 79.903 8.311 6.768 1.00 0.00 H new ATOM 0 HD2 LYS A 45 80.319 10.263 4.445 1.00 0.00 H new ATOM 0 HD3 LYS A 45 79.210 8.906 4.461 1.00 0.00 H new ATOM 0 HE2 LYS A 45 78.054 9.983 6.501 1.00 0.00 H new ATOM 0 HE3 LYS A 45 79.065 11.393 6.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 76.976 11.585 5.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 78.293 11.509 3.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 77.313 10.143 4.174 1.00 0.00 H new ATOM 706 N ASN A 46 83.792 11.260 8.775 1.00 0.00 N ATOM 707 CA ASN A 46 84.653 12.458 8.983 1.00 0.00 C ATOM 708 C ASN A 46 86.101 12.139 8.605 1.00 0.00 C ATOM 709 O ASN A 46 86.757 12.900 7.922 1.00 0.00 O ATOM 710 CB ASN A 46 84.548 12.761 10.478 1.00 0.00 C ATOM 711 CG ASN A 46 84.731 14.261 10.711 1.00 0.00 C ATOM 712 OD1 ASN A 46 84.515 15.058 9.819 1.00 0.00 O ATOM 713 ND2 ASN A 46 85.126 14.684 11.882 1.00 0.00 N ATOM 0 H ASN A 46 83.500 10.783 9.628 1.00 0.00 H new ATOM 0 HA ASN A 46 84.342 13.303 8.369 1.00 0.00 H new ATOM 0 HB2 ASN A 46 83.578 12.439 10.857 1.00 0.00 H new ATOM 0 HB3 ASN A 46 85.306 12.202 11.027 1.00 0.00 H new ATOM 0 HD21 ASN A 46 85.253 15.682 12.047 1.00 0.00 H new ATOM 0 HD22 ASN A 46 85.307 14.016 12.631 1.00 0.00 H new ATOM 720 N PHE A 47 86.605 11.020 9.048 1.00 0.00 N ATOM 721 CA PHE A 47 88.009 10.656 8.720 1.00 0.00 C ATOM 722 C PHE A 47 88.051 9.786 7.455 1.00 0.00 C ATOM 723 O PHE A 47 89.028 9.777 6.733 1.00 0.00 O ATOM 724 CB PHE A 47 88.517 9.901 9.957 1.00 0.00 C ATOM 725 CG PHE A 47 88.213 8.427 9.844 1.00 0.00 C ATOM 726 CD1 PHE A 47 89.133 7.571 9.230 1.00 0.00 C ATOM 727 CD2 PHE A 47 87.017 7.918 10.361 1.00 0.00 C ATOM 728 CE1 PHE A 47 88.856 6.204 9.132 1.00 0.00 C ATOM 729 CE2 PHE A 47 86.741 6.552 10.264 1.00 0.00 C ATOM 730 CZ PHE A 47 87.661 5.694 9.650 1.00 0.00 C ATOM 0 H PHE A 47 86.104 10.343 9.623 1.00 0.00 H new ATOM 0 HA PHE A 47 88.634 11.523 8.504 1.00 0.00 H new ATOM 0 HB2 PHE A 47 89.592 10.049 10.063 1.00 0.00 H new ATOM 0 HB3 PHE A 47 88.049 10.306 10.854 1.00 0.00 H new ATOM 0 HD1 PHE A 47 90.056 7.965 8.832 1.00 0.00 H new ATOM 0 HD2 PHE A 47 86.308 8.580 10.835 1.00 0.00 H new ATOM 0 HE1 PHE A 47 89.565 5.542 8.656 1.00 0.00 H new ATOM 0 HE2 PHE A 47 85.818 6.158 10.663 1.00 0.00 H new ATOM 0 HZ PHE A 47 87.448 4.638 9.576 1.00 0.00 H new ATOM 740 N PHE A 48 86.997 9.061 7.184 1.00 0.00 N ATOM 741 CA PHE A 48 86.971 8.201 5.964 1.00 0.00 C ATOM 742 C PHE A 48 87.611 8.934 4.783 1.00 0.00 C ATOM 743 O PHE A 48 88.625 8.520 4.257 1.00 0.00 O ATOM 744 CB PHE A 48 85.486 7.954 5.688 1.00 0.00 C ATOM 745 CG PHE A 48 85.087 6.613 6.252 1.00 0.00 C ATOM 746 CD1 PHE A 48 85.667 6.158 7.439 1.00 0.00 C ATOM 747 CD2 PHE A 48 84.141 5.822 5.585 1.00 0.00 C ATOM 748 CE1 PHE A 48 85.302 4.915 7.964 1.00 0.00 C ATOM 749 CE2 PHE A 48 83.778 4.577 6.109 1.00 0.00 C ATOM 750 CZ PHE A 48 84.358 4.122 7.300 1.00 0.00 C ATOM 0 H PHE A 48 86.153 9.027 7.755 1.00 0.00 H new ATOM 0 HA PHE A 48 87.526 7.273 6.104 1.00 0.00 H new ATOM 0 HB2 PHE A 48 84.885 8.744 6.139 1.00 0.00 H new ATOM 0 HB3 PHE A 48 85.295 7.981 4.615 1.00 0.00 H new ATOM 0 HD1 PHE A 48 86.397 6.767 7.951 1.00 0.00 H new ATOM 0 HD2 PHE A 48 83.693 6.174 4.667 1.00 0.00 H new ATOM 0 HE1 PHE A 48 85.749 4.566 8.883 1.00 0.00 H new ATOM 0 HE2 PHE A 48 83.050 3.966 5.595 1.00 0.00 H new ATOM 0 HZ PHE A 48 84.078 3.161 7.706 1.00 0.00 H new ATOM 760 N THR A 49 87.024 10.020 4.363 1.00 0.00 N ATOM 761 CA THR A 49 87.591 10.782 3.217 1.00 0.00 C ATOM 762 C THR A 49 88.638 11.786 3.707 1.00 0.00 C ATOM 763 O THR A 49 88.439 12.983 3.652 1.00 0.00 O ATOM 764 CB THR A 49 86.395 11.511 2.604 1.00 0.00 C ATOM 765 OG1 THR A 49 86.788 12.117 1.380 1.00 0.00 O ATOM 766 CG2 THR A 49 85.897 12.585 3.572 1.00 0.00 C ATOM 0 H THR A 49 86.173 10.413 4.766 1.00 0.00 H new ATOM 0 HA THR A 49 88.092 10.134 2.498 1.00 0.00 H new ATOM 0 HB THR A 49 85.593 10.798 2.415 1.00 0.00 H new ATOM 0 HG1 THR A 49 86.022 12.583 0.985 1.00 0.00 H new ATOM 0 HG21 THR A 49 85.045 13.103 3.133 1.00 0.00 H new ATOM 0 HG22 THR A 49 85.594 12.118 4.509 1.00 0.00 H new ATOM 0 HG23 THR A 49 86.697 13.300 3.765 1.00 0.00 H new ATOM 907 N LEU A 58 82.174 10.447 -1.907 1.00 0.00 N ATOM 908 CA LEU A 58 82.015 9.541 -0.733 1.00 0.00 C ATOM 909 C LEU A 58 80.555 9.090 -0.600 1.00 0.00 C ATOM 910 O LEU A 58 80.221 8.285 0.246 1.00 0.00 O ATOM 911 CB LEU A 58 82.426 10.393 0.470 1.00 0.00 C ATOM 912 CG LEU A 58 83.954 10.434 0.587 1.00 0.00 C ATOM 913 CD1 LEU A 58 84.456 9.122 1.189 1.00 0.00 C ATOM 914 CD2 LEU A 58 84.581 10.632 -0.796 1.00 0.00 C ATOM 0 HA LEU A 58 82.615 8.635 -0.822 1.00 0.00 H new ATOM 0 HB2 LEU A 58 82.034 11.404 0.360 1.00 0.00 H new ATOM 0 HB3 LEU A 58 81.994 9.981 1.382 1.00 0.00 H new ATOM 0 HG LEU A 58 84.239 11.266 1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 58 85.542 9.152 1.272 1.00 0.00 H new ATOM 0 HD12 LEU A 58 84.020 8.986 2.179 1.00 0.00 H new ATOM 0 HD13 LEU A 58 84.164 8.292 0.546 1.00 0.00 H new ATOM 0 HD21 LEU A 58 85.667 10.660 -0.703 1.00 0.00 H new ATOM 0 HD22 LEU A 58 84.294 9.806 -1.447 1.00 0.00 H new ATOM 0 HD23 LEU A 58 84.229 11.571 -1.224 1.00 0.00 H new ATOM 926 N SER A 59 79.686 9.605 -1.427 1.00 0.00 N ATOM 927 CA SER A 59 78.249 9.208 -1.347 1.00 0.00 C ATOM 928 C SER A 59 78.086 7.706 -1.602 1.00 0.00 C ATOM 929 O SER A 59 77.374 7.023 -0.894 1.00 0.00 O ATOM 930 CB SER A 59 77.559 10.015 -2.445 1.00 0.00 C ATOM 931 OG SER A 59 76.328 10.529 -1.949 1.00 0.00 O ATOM 0 H SER A 59 79.908 10.284 -2.155 1.00 0.00 H new ATOM 0 HA SER A 59 77.825 9.403 -0.362 1.00 0.00 H new ATOM 0 HB2 SER A 59 78.203 10.832 -2.770 1.00 0.00 H new ATOM 0 HB3 SER A 59 77.379 9.385 -3.316 1.00 0.00 H new ATOM 0 HG SER A 59 75.884 11.049 -2.651 1.00 0.00 H new ATOM 937 N TYR A 60 78.734 7.184 -2.609 1.00 0.00 N ATOM 938 CA TYR A 60 78.600 5.725 -2.898 1.00 0.00 C ATOM 939 C TYR A 60 79.424 4.906 -1.899 1.00 0.00 C ATOM 940 O TYR A 60 79.099 3.775 -1.594 1.00 0.00 O ATOM 941 CB TYR A 60 79.117 5.545 -4.331 1.00 0.00 C ATOM 942 CG TYR A 60 80.628 5.471 -4.341 1.00 0.00 C ATOM 943 CD1 TYR A 60 81.271 4.247 -4.116 1.00 0.00 C ATOM 944 CD2 TYR A 60 81.383 6.623 -4.584 1.00 0.00 C ATOM 945 CE1 TYR A 60 82.669 4.178 -4.132 1.00 0.00 C ATOM 946 CE2 TYR A 60 82.781 6.554 -4.600 1.00 0.00 C ATOM 947 CZ TYR A 60 83.424 5.332 -4.374 1.00 0.00 C ATOM 948 OH TYR A 60 84.803 5.264 -4.391 1.00 0.00 O ATOM 0 H TYR A 60 79.347 7.700 -3.241 1.00 0.00 H new ATOM 0 HA TYR A 60 77.571 5.378 -2.803 1.00 0.00 H new ATOM 0 HB2 TYR A 60 78.699 4.636 -4.764 1.00 0.00 H new ATOM 0 HB3 TYR A 60 78.783 6.376 -4.952 1.00 0.00 H new ATOM 0 HD1 TYR A 60 80.688 3.357 -3.930 1.00 0.00 H new ATOM 0 HD2 TYR A 60 80.887 7.566 -4.759 1.00 0.00 H new ATOM 0 HE1 TYR A 60 83.165 3.235 -3.958 1.00 0.00 H new ATOM 0 HE2 TYR A 60 83.363 7.444 -4.787 1.00 0.00 H new ATOM 0 HH TYR A 60 85.172 6.153 -4.574 1.00 0.00 H new ATOM 958 N ILE A 61 80.483 5.467 -1.382 1.00 0.00 N ATOM 959 CA ILE A 61 81.314 4.714 -0.399 1.00 0.00 C ATOM 960 C ILE A 61 80.515 4.473 0.882 1.00 0.00 C ATOM 961 O ILE A 61 80.565 3.409 1.467 1.00 0.00 O ATOM 962 CB ILE A 61 82.516 5.613 -0.116 1.00 0.00 C ATOM 963 CG1 ILE A 61 83.437 5.629 -1.337 1.00 0.00 C ATOM 964 CG2 ILE A 61 83.284 5.073 1.092 1.00 0.00 C ATOM 965 CD1 ILE A 61 83.959 4.215 -1.599 1.00 0.00 C ATOM 0 H ILE A 61 80.808 6.410 -1.596 1.00 0.00 H new ATOM 0 HA ILE A 61 81.619 3.739 -0.778 1.00 0.00 H new ATOM 0 HB ILE A 61 82.171 6.625 0.095 1.00 0.00 H new ATOM 0 HG12 ILE A 61 82.896 5.996 -2.209 1.00 0.00 H new ATOM 0 HG13 ILE A 61 84.271 6.311 -1.168 1.00 0.00 H new ATOM 0 HG21 ILE A 61 84.142 5.714 1.294 1.00 0.00 H new ATOM 0 HG22 ILE A 61 82.629 5.058 1.963 1.00 0.00 H new ATOM 0 HG23 ILE A 61 83.629 4.061 0.881 1.00 0.00 H new ATOM 0 HD11 ILE A 61 84.616 4.225 -2.469 1.00 0.00 H new ATOM 0 HD12 ILE A 61 84.515 3.865 -0.729 1.00 0.00 H new ATOM 0 HD13 ILE A 61 83.119 3.546 -1.786 1.00 0.00 H new ATOM 977 N TRP A 62 79.775 5.453 1.319 1.00 0.00 N ATOM 978 CA TRP A 62 78.968 5.281 2.558 1.00 0.00 C ATOM 979 C TRP A 62 77.723 4.441 2.255 1.00 0.00 C ATOM 980 O TRP A 62 77.359 3.560 3.008 1.00 0.00 O ATOM 981 CB TRP A 62 78.576 6.700 2.973 1.00 0.00 C ATOM 982 CG TRP A 62 77.474 6.640 3.980 1.00 0.00 C ATOM 983 CD1 TRP A 62 76.158 6.758 3.696 1.00 0.00 C ATOM 984 CD2 TRP A 62 77.567 6.450 5.422 1.00 0.00 C ATOM 985 NE1 TRP A 62 75.435 6.650 4.871 1.00 0.00 N ATOM 986 CE2 TRP A 62 76.260 6.460 5.962 1.00 0.00 C ATOM 987 CE3 TRP A 62 78.649 6.272 6.304 1.00 0.00 C ATOM 988 CZ2 TRP A 62 76.033 6.298 7.330 1.00 0.00 C ATOM 989 CZ3 TRP A 62 78.424 6.108 7.681 1.00 0.00 C ATOM 990 CH2 TRP A 62 77.119 6.122 8.193 1.00 0.00 C ATOM 0 H TRP A 62 79.694 6.366 0.871 1.00 0.00 H new ATOM 0 HA TRP A 62 79.516 4.766 3.347 1.00 0.00 H new ATOM 0 HB2 TRP A 62 79.438 7.218 3.393 1.00 0.00 H new ATOM 0 HB3 TRP A 62 78.255 7.269 2.101 1.00 0.00 H new ATOM 0 HD1 TRP A 62 75.739 6.912 2.713 1.00 0.00 H new ATOM 0 HE1 TRP A 62 74.418 6.704 4.925 1.00 0.00 H new ATOM 0 HE3 TRP A 62 79.658 6.261 5.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 75.026 6.309 7.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 79.261 5.970 8.349 1.00 0.00 H new ATOM 0 HH2 TRP A 62 76.953 5.997 9.253 1.00 0.00 H new ATOM 1001 N GLU A 63 77.072 4.703 1.153 1.00 0.00 N ATOM 1002 CA GLU A 63 75.856 3.914 0.800 1.00 0.00 C ATOM 1003 C GLU A 63 76.143 2.419 0.964 1.00 0.00 C ATOM 1004 O GLU A 63 75.286 1.650 1.349 1.00 0.00 O ATOM 1005 CB GLU A 63 75.574 4.248 -0.666 1.00 0.00 C ATOM 1006 CG GLU A 63 74.727 5.521 -0.748 1.00 0.00 C ATOM 1007 CD GLU A 63 73.638 5.342 -1.808 1.00 0.00 C ATOM 1008 OE1 GLU A 63 72.782 4.496 -1.611 1.00 0.00 O ATOM 1009 OE2 GLU A 63 73.679 6.055 -2.797 1.00 0.00 O ATOM 0 H GLU A 63 77.329 5.428 0.483 1.00 0.00 H new ATOM 0 HA GLU A 63 75.006 4.152 1.439 1.00 0.00 H new ATOM 0 HB2 GLU A 63 76.511 4.387 -1.205 1.00 0.00 H new ATOM 0 HB3 GLU A 63 75.051 3.420 -1.144 1.00 0.00 H new ATOM 0 HG2 GLU A 63 74.275 5.733 0.221 1.00 0.00 H new ATOM 0 HG3 GLU A 63 75.357 6.374 -0.999 1.00 0.00 H new ATOM 1016 N LEU A 64 77.347 2.006 0.677 1.00 0.00 N ATOM 1017 CA LEU A 64 77.697 0.563 0.819 1.00 0.00 C ATOM 1018 C LEU A 64 78.173 0.281 2.246 1.00 0.00 C ATOM 1019 O LEU A 64 78.042 -0.817 2.750 1.00 0.00 O ATOM 1020 CB LEU A 64 78.831 0.331 -0.179 1.00 0.00 C ATOM 1021 CG LEU A 64 78.324 0.593 -1.599 1.00 0.00 C ATOM 1022 CD1 LEU A 64 79.498 0.981 -2.500 1.00 0.00 C ATOM 1023 CD2 LEU A 64 77.663 -0.675 -2.144 1.00 0.00 C ATOM 0 H LEU A 64 78.105 2.606 0.350 1.00 0.00 H new ATOM 0 HA LEU A 64 76.847 -0.092 0.628 1.00 0.00 H new ATOM 0 HB2 LEU A 64 79.669 0.991 0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 64 79.199 -0.692 -0.096 1.00 0.00 H new ATOM 0 HG LEU A 64 77.598 1.406 -1.580 1.00 0.00 H new ATOM 0 HD11 LEU A 64 79.135 1.167 -3.511 1.00 0.00 H new ATOM 0 HD12 LEU A 64 79.971 1.883 -2.113 1.00 0.00 H new ATOM 0 HD13 LEU A 64 80.225 0.169 -2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 64 77.301 -0.491 -3.155 1.00 0.00 H new ATOM 0 HD22 LEU A 64 78.391 -1.486 -2.161 1.00 0.00 H new ATOM 0 HD23 LEU A 64 76.826 -0.953 -1.504 1.00 0.00 H new ATOM 1035 N SER A 65 78.726 1.266 2.899 1.00 0.00 N ATOM 1036 CA SER A 65 79.212 1.060 4.293 1.00 0.00 C ATOM 1037 C SER A 65 78.028 0.889 5.248 1.00 0.00 C ATOM 1038 O SER A 65 78.161 0.343 6.326 1.00 0.00 O ATOM 1039 CB SER A 65 79.990 2.332 4.629 1.00 0.00 C ATOM 1040 OG SER A 65 80.764 2.113 5.801 1.00 0.00 O ATOM 0 H SER A 65 78.863 2.206 2.527 1.00 0.00 H new ATOM 0 HA SER A 65 79.827 0.165 4.388 1.00 0.00 H new ATOM 0 HB2 SER A 65 80.639 2.606 3.797 1.00 0.00 H new ATOM 0 HB3 SER A 65 79.302 3.163 4.784 1.00 0.00 H new ATOM 0 HG SER A 65 81.266 2.926 6.019 1.00 0.00 H new ATOM 1046 N ASP A 66 76.870 1.351 4.864 1.00 0.00 N ATOM 1047 CA ASP A 66 75.680 1.215 5.754 1.00 0.00 C ATOM 1048 C ASP A 66 74.722 0.153 5.207 1.00 0.00 C ATOM 1049 O ASP A 66 74.340 0.182 4.053 1.00 0.00 O ATOM 1050 CB ASP A 66 75.016 2.592 5.741 1.00 0.00 C ATOM 1051 CG ASP A 66 75.096 3.211 7.138 1.00 0.00 C ATOM 1052 OD1 ASP A 66 76.166 3.675 7.498 1.00 0.00 O ATOM 1053 OD2 ASP A 66 74.087 3.211 7.824 1.00 0.00 O ATOM 0 H ASP A 66 76.695 1.817 3.973 1.00 0.00 H new ATOM 0 HA ASP A 66 75.955 0.903 6.761 1.00 0.00 H new ATOM 0 HB2 ASP A 66 75.510 3.239 5.016 1.00 0.00 H new ATOM 0 HB3 ASP A 66 73.975 2.503 5.430 1.00 0.00 H new ATOM 1058 N ALA A 67 74.332 -0.786 6.025 1.00 0.00 N ATOM 1059 CA ALA A 67 73.403 -1.849 5.555 1.00 0.00 C ATOM 1060 C ALA A 67 71.950 -1.451 5.840 1.00 0.00 C ATOM 1061 O ALA A 67 71.032 -2.209 5.601 1.00 0.00 O ATOM 1062 CB ALA A 67 73.783 -3.093 6.358 1.00 0.00 C ATOM 0 H ALA A 67 74.618 -0.862 7.001 1.00 0.00 H new ATOM 0 HA ALA A 67 73.481 -2.017 4.481 1.00 0.00 H new ATOM 0 HB1 ALA A 67 73.140 -3.924 6.068 1.00 0.00 H new ATOM 0 HB2 ALA A 67 74.823 -3.352 6.158 1.00 0.00 H new ATOM 0 HB3 ALA A 67 73.657 -2.892 7.422 1.00 0.00 H new ATOM 1068 N ASP A 68 71.735 -0.269 6.351 1.00 0.00 N ATOM 1069 CA ASP A 68 70.343 0.173 6.650 1.00 0.00 C ATOM 1070 C ASP A 68 70.365 1.651 7.016 1.00 0.00 C ATOM 1071 O ASP A 68 69.520 2.141 7.739 1.00 0.00 O ATOM 1072 CB ASP A 68 69.901 -0.674 7.844 1.00 0.00 C ATOM 1073 CG ASP A 68 70.958 -0.592 8.946 1.00 0.00 C ATOM 1074 OD1 ASP A 68 71.902 0.162 8.780 1.00 0.00 O ATOM 1075 OD2 ASP A 68 70.804 -1.286 9.940 1.00 0.00 O ATOM 0 H ASP A 68 72.463 0.410 6.574 1.00 0.00 H new ATOM 0 HA ASP A 68 69.665 0.049 5.806 1.00 0.00 H new ATOM 0 HB2 ASP A 68 68.941 -0.320 8.219 1.00 0.00 H new ATOM 0 HB3 ASP A 68 69.761 -1.710 7.536 1.00 0.00 H new ATOM 1080 N CYS A 69 71.346 2.352 6.522 1.00 0.00 N ATOM 1081 CA CYS A 69 71.481 3.795 6.825 1.00 0.00 C ATOM 1082 C CYS A 69 71.087 4.073 8.274 1.00 0.00 C ATOM 1083 O CYS A 69 70.595 5.132 8.606 1.00 0.00 O ATOM 1084 CB CYS A 69 70.539 4.507 5.853 1.00 0.00 C ATOM 1085 SG CYS A 69 71.031 4.132 4.152 1.00 0.00 S ATOM 0 H CYS A 69 72.070 1.975 5.911 1.00 0.00 H new ATOM 0 HA CYS A 69 72.508 4.143 6.709 1.00 0.00 H new ATOM 0 HB2 CYS A 69 69.512 4.186 6.025 1.00 0.00 H new ATOM 0 HB3 CYS A 69 70.570 5.583 6.023 1.00 0.00 H new ATOM 0 HG CYS A 69 70.229 4.735 3.325 1.00 0.00 H new ATOM 1091 N ASP A 70 71.306 3.123 9.137 1.00 0.00 N ATOM 1092 CA ASP A 70 70.951 3.319 10.571 1.00 0.00 C ATOM 1093 C ASP A 70 71.837 4.404 11.183 1.00 0.00 C ATOM 1094 O ASP A 70 71.585 4.888 12.269 1.00 0.00 O ATOM 1095 CB ASP A 70 71.216 1.968 11.236 1.00 0.00 C ATOM 1096 CG ASP A 70 72.718 1.677 11.223 1.00 0.00 C ATOM 1097 OD1 ASP A 70 73.412 2.286 10.425 1.00 0.00 O ATOM 1098 OD2 ASP A 70 73.149 0.851 12.011 1.00 0.00 O ATOM 0 H ASP A 70 71.716 2.217 8.912 1.00 0.00 H new ATOM 0 HA ASP A 70 69.917 3.638 10.703 1.00 0.00 H new ATOM 0 HB2 ASP A 70 70.846 1.977 12.261 1.00 0.00 H new ATOM 0 HB3 ASP A 70 70.678 1.180 10.709 1.00 0.00 H new ATOM 1103 N GLY A 71 72.875 4.791 10.494 1.00 0.00 N ATOM 1104 CA GLY A 71 73.778 5.846 11.035 1.00 0.00 C ATOM 1105 C GLY A 71 75.007 5.194 11.670 1.00 0.00 C ATOM 1106 O GLY A 71 76.092 5.741 11.648 1.00 0.00 O ATOM 0 H GLY A 71 73.137 4.422 9.580 1.00 0.00 H new ATOM 0 HA2 GLY A 71 74.084 6.521 10.236 1.00 0.00 H new ATOM 0 HA3 GLY A 71 73.249 6.447 11.775 1.00 0.00 H new ATOM 1110 N ALA A 72 74.848 4.028 12.233 1.00 0.00 N ATOM 1111 CA ALA A 72 76.004 3.343 12.863 1.00 0.00 C ATOM 1112 C ALA A 72 76.555 2.277 11.915 1.00 0.00 C ATOM 1113 O ALA A 72 75.882 1.833 11.006 1.00 0.00 O ATOM 1114 CB ALA A 72 75.443 2.700 14.132 1.00 0.00 C ATOM 0 H ALA A 72 73.964 3.522 12.282 1.00 0.00 H new ATOM 0 HA ALA A 72 76.823 4.027 13.087 1.00 0.00 H new ATOM 0 HB1 ALA A 72 76.240 2.172 14.656 1.00 0.00 H new ATOM 0 HB2 ALA A 72 75.033 3.474 14.781 1.00 0.00 H new ATOM 0 HB3 ALA A 72 74.656 1.995 13.865 1.00 0.00 H new ATOM 1120 N LEU A 73 77.773 1.866 12.119 1.00 0.00 N ATOM 1121 CA LEU A 73 78.369 0.831 11.227 1.00 0.00 C ATOM 1122 C LEU A 73 79.218 -0.149 12.040 1.00 0.00 C ATOM 1123 O LEU A 73 80.292 0.180 12.503 1.00 0.00 O ATOM 1124 CB LEU A 73 79.244 1.612 10.248 1.00 0.00 C ATOM 1125 CG LEU A 73 78.365 2.535 9.403 1.00 0.00 C ATOM 1126 CD1 LEU A 73 78.119 3.842 10.159 1.00 0.00 C ATOM 1127 CD2 LEU A 73 79.072 2.836 8.079 1.00 0.00 C ATOM 0 H LEU A 73 78.383 2.201 12.864 1.00 0.00 H new ATOM 0 HA LEU A 73 77.609 0.240 10.716 1.00 0.00 H new ATOM 0 HB2 LEU A 73 79.985 2.197 10.793 1.00 0.00 H new ATOM 0 HB3 LEU A 73 79.791 0.924 9.604 1.00 0.00 H new ATOM 0 HG LEU A 73 77.411 2.047 9.205 1.00 0.00 H new ATOM 0 HD11 LEU A 73 77.492 4.499 9.556 1.00 0.00 H new ATOM 0 HD12 LEU A 73 77.617 3.628 11.102 1.00 0.00 H new ATOM 0 HD13 LEU A 73 79.072 4.332 10.358 1.00 0.00 H new ATOM 0 HD21 LEU A 73 78.448 3.494 7.474 1.00 0.00 H new ATOM 0 HD22 LEU A 73 80.026 3.324 8.279 1.00 0.00 H new ATOM 0 HD23 LEU A 73 79.246 1.905 7.540 1.00 0.00 H new ATOM 1139 N THR A 74 78.745 -1.352 12.215 1.00 0.00 N ATOM 1140 CA THR A 74 79.524 -2.355 12.996 1.00 0.00 C ATOM 1141 C THR A 74 80.872 -2.619 12.320 1.00 0.00 C ATOM 1142 O THR A 74 81.168 -2.075 11.275 1.00 0.00 O ATOM 1143 CB THR A 74 78.665 -3.621 12.982 1.00 0.00 C ATOM 1144 OG1 THR A 74 78.643 -4.161 11.667 1.00 0.00 O ATOM 1145 CG2 THR A 74 77.241 -3.277 13.422 1.00 0.00 C ATOM 0 H THR A 74 77.852 -1.684 11.851 1.00 0.00 H new ATOM 0 HA THR A 74 79.736 -2.015 14.010 1.00 0.00 H new ATOM 0 HB THR A 74 79.086 -4.356 13.668 1.00 0.00 H new ATOM 0 HG1 THR A 74 78.095 -4.973 11.656 1.00 0.00 H new ATOM 0 HG21 THR A 74 76.629 -4.179 13.412 1.00 0.00 H new ATOM 0 HG22 THR A 74 77.262 -2.864 14.430 1.00 0.00 H new ATOM 0 HG23 THR A 74 76.816 -2.543 12.738 1.00 0.00 H new ATOM 1153 N LEU A 75 81.687 -3.452 12.905 1.00 0.00 N ATOM 1154 CA LEU A 75 83.009 -3.751 12.285 1.00 0.00 C ATOM 1155 C LEU A 75 82.802 -4.230 10.847 1.00 0.00 C ATOM 1156 O LEU A 75 83.421 -3.732 9.928 1.00 0.00 O ATOM 1157 CB LEU A 75 83.612 -4.863 13.145 1.00 0.00 C ATOM 1158 CG LEU A 75 84.991 -4.430 13.643 1.00 0.00 C ATOM 1159 CD1 LEU A 75 84.841 -3.222 14.567 1.00 0.00 C ATOM 1160 CD2 LEU A 75 85.640 -5.583 14.412 1.00 0.00 C ATOM 0 H LEU A 75 81.497 -3.937 13.782 1.00 0.00 H new ATOM 0 HA LEU A 75 83.662 -2.879 12.245 1.00 0.00 H new ATOM 0 HB2 LEU A 75 82.959 -5.078 13.991 1.00 0.00 H new ATOM 0 HB3 LEU A 75 83.695 -5.782 12.565 1.00 0.00 H new ATOM 0 HG LEU A 75 85.618 -4.162 12.793 1.00 0.00 H new ATOM 0 HD11 LEU A 75 85.823 -2.912 14.923 1.00 0.00 H new ATOM 0 HD12 LEU A 75 84.378 -2.401 14.020 1.00 0.00 H new ATOM 0 HD13 LEU A 75 84.215 -3.490 15.418 1.00 0.00 H new ATOM 0 HD21 LEU A 75 86.623 -5.275 14.768 1.00 0.00 H new ATOM 0 HD22 LEU A 75 85.014 -5.851 15.263 1.00 0.00 H new ATOM 0 HD23 LEU A 75 85.746 -6.445 13.754 1.00 0.00 H new ATOM 1172 N PRO A 76 81.923 -5.185 10.706 1.00 0.00 N ATOM 1173 CA PRO A 76 81.611 -5.740 9.369 1.00 0.00 C ATOM 1174 C PRO A 76 81.257 -4.613 8.394 1.00 0.00 C ATOM 1175 O PRO A 76 81.481 -4.715 7.205 1.00 0.00 O ATOM 1176 CB PRO A 76 80.404 -6.642 9.618 1.00 0.00 C ATOM 1177 CG PRO A 76 80.433 -6.954 11.081 1.00 0.00 C ATOM 1178 CD PRO A 76 81.143 -5.821 11.771 1.00 0.00 C ATOM 0 HA PRO A 76 82.449 -6.277 8.925 1.00 0.00 H new ATOM 0 HB2 PRO A 76 79.476 -6.141 9.342 1.00 0.00 H new ATOM 0 HB3 PRO A 76 80.465 -7.552 9.021 1.00 0.00 H new ATOM 0 HG2 PRO A 76 79.421 -7.065 11.469 1.00 0.00 H new ATOM 0 HG3 PRO A 76 80.949 -7.897 11.262 1.00 0.00 H new ATOM 0 HD2 PRO A 76 80.437 -5.122 12.219 1.00 0.00 H new ATOM 0 HD3 PRO A 76 81.786 -6.183 12.573 1.00 0.00 H new ATOM 1186 N GLU A 77 80.707 -3.537 8.889 1.00 0.00 N ATOM 1187 CA GLU A 77 80.345 -2.406 7.987 1.00 0.00 C ATOM 1188 C GLU A 77 81.602 -1.620 7.611 1.00 0.00 C ATOM 1189 O GLU A 77 81.723 -1.106 6.515 1.00 0.00 O ATOM 1190 CB GLU A 77 79.390 -1.535 8.804 1.00 0.00 C ATOM 1191 CG GLU A 77 78.023 -2.214 8.884 1.00 0.00 C ATOM 1192 CD GLU A 77 76.924 -1.188 8.601 1.00 0.00 C ATOM 1193 OE1 GLU A 77 77.253 -0.024 8.446 1.00 0.00 O ATOM 1194 OE2 GLU A 77 75.771 -1.583 8.547 1.00 0.00 O ATOM 0 H GLU A 77 80.493 -3.392 9.876 1.00 0.00 H new ATOM 0 HA GLU A 77 79.887 -2.744 7.057 1.00 0.00 H new ATOM 0 HB2 GLU A 77 79.790 -1.379 9.806 1.00 0.00 H new ATOM 0 HB3 GLU A 77 79.293 -0.552 8.343 1.00 0.00 H new ATOM 0 HG2 GLU A 77 77.968 -3.029 8.163 1.00 0.00 H new ATOM 0 HG3 GLU A 77 77.880 -2.652 9.872 1.00 0.00 H new ATOM 1201 N PHE A 78 82.541 -1.526 8.512 1.00 0.00 N ATOM 1202 CA PHE A 78 83.793 -0.777 8.212 1.00 0.00 C ATOM 1203 C PHE A 78 84.743 -1.647 7.382 1.00 0.00 C ATOM 1204 O PHE A 78 85.701 -1.165 6.810 1.00 0.00 O ATOM 1205 CB PHE A 78 84.405 -0.467 9.579 1.00 0.00 C ATOM 1206 CG PHE A 78 85.833 -0.016 9.400 1.00 0.00 C ATOM 1207 CD1 PHE A 78 86.834 -0.957 9.129 1.00 0.00 C ATOM 1208 CD2 PHE A 78 86.158 1.342 9.501 1.00 0.00 C ATOM 1209 CE1 PHE A 78 88.159 -0.539 8.960 1.00 0.00 C ATOM 1210 CE2 PHE A 78 87.483 1.760 9.331 1.00 0.00 C ATOM 1211 CZ PHE A 78 88.484 0.818 9.060 1.00 0.00 C ATOM 0 H PHE A 78 82.495 -1.937 9.445 1.00 0.00 H new ATOM 0 HA PHE A 78 83.606 0.128 7.635 1.00 0.00 H new ATOM 0 HB2 PHE A 78 83.827 0.310 10.080 1.00 0.00 H new ATOM 0 HB3 PHE A 78 84.369 -1.352 10.215 1.00 0.00 H new ATOM 0 HD1 PHE A 78 86.584 -2.005 9.050 1.00 0.00 H new ATOM 0 HD2 PHE A 78 85.386 2.068 9.710 1.00 0.00 H new ATOM 0 HE1 PHE A 78 88.931 -1.265 8.752 1.00 0.00 H new ATOM 0 HE2 PHE A 78 87.733 2.808 9.409 1.00 0.00 H new ATOM 0 HZ PHE A 78 89.507 1.139 8.928 1.00 0.00 H new ATOM 1221 N CYS A 79 84.486 -2.926 7.314 1.00 0.00 N ATOM 1222 CA CYS A 79 85.375 -3.824 6.523 1.00 0.00 C ATOM 1223 C CYS A 79 85.267 -3.499 5.031 1.00 0.00 C ATOM 1224 O CYS A 79 86.255 -3.267 4.363 1.00 0.00 O ATOM 1225 CB CYS A 79 84.860 -5.238 6.800 1.00 0.00 C ATOM 1226 SG CYS A 79 86.025 -6.107 7.878 1.00 0.00 S ATOM 0 H CYS A 79 83.700 -3.387 7.772 1.00 0.00 H new ATOM 0 HA CYS A 79 86.424 -3.710 6.798 1.00 0.00 H new ATOM 0 HB2 CYS A 79 83.878 -5.193 7.270 1.00 0.00 H new ATOM 0 HB3 CYS A 79 84.740 -5.782 5.863 1.00 0.00 H new ATOM 0 HG CYS A 79 85.493 -6.265 9.054 1.00 0.00 H new ATOM 1232 N ALA A 80 84.074 -3.481 4.501 1.00 0.00 N ATOM 1233 CA ALA A 80 83.908 -3.172 3.052 1.00 0.00 C ATOM 1234 C ALA A 80 84.117 -1.679 2.801 1.00 0.00 C ATOM 1235 O ALA A 80 84.698 -1.281 1.810 1.00 0.00 O ATOM 1236 CB ALA A 80 82.469 -3.574 2.723 1.00 0.00 C ATOM 0 H ALA A 80 83.209 -3.667 5.008 1.00 0.00 H new ATOM 0 HA ALA A 80 84.632 -3.702 2.433 1.00 0.00 H new ATOM 0 HB1 ALA A 80 82.268 -3.377 1.670 1.00 0.00 H new ATOM 0 HB2 ALA A 80 82.333 -4.636 2.926 1.00 0.00 H new ATOM 0 HB3 ALA A 80 81.780 -2.996 3.339 1.00 0.00 H new ATOM 1242 N ALA A 81 83.650 -0.851 3.690 1.00 0.00 N ATOM 1243 CA ALA A 81 83.820 0.618 3.505 1.00 0.00 C ATOM 1244 C ALA A 81 85.298 0.955 3.289 1.00 0.00 C ATOM 1245 O ALA A 81 85.658 1.641 2.354 1.00 0.00 O ATOM 1246 CB ALA A 81 83.310 1.244 4.803 1.00 0.00 C ATOM 0 H ALA A 81 83.157 -1.127 4.539 1.00 0.00 H new ATOM 0 HA ALA A 81 83.279 0.990 2.635 1.00 0.00 H new ATOM 0 HB1 ALA A 81 83.402 2.329 4.745 1.00 0.00 H new ATOM 0 HB2 ALA A 81 82.264 0.976 4.949 1.00 0.00 H new ATOM 0 HB3 ALA A 81 83.900 0.874 5.642 1.00 0.00 H new ATOM 1252 N PHE A 82 86.154 0.478 4.151 1.00 0.00 N ATOM 1253 CA PHE A 82 87.608 0.773 3.998 1.00 0.00 C ATOM 1254 C PHE A 82 88.205 -0.063 2.862 1.00 0.00 C ATOM 1255 O PHE A 82 89.135 0.348 2.198 1.00 0.00 O ATOM 1256 CB PHE A 82 88.234 0.377 5.335 1.00 0.00 C ATOM 1257 CG PHE A 82 88.961 1.562 5.923 1.00 0.00 C ATOM 1258 CD1 PHE A 82 88.238 2.602 6.519 1.00 0.00 C ATOM 1259 CD2 PHE A 82 90.359 1.622 5.872 1.00 0.00 C ATOM 1260 CE1 PHE A 82 88.913 3.702 7.064 1.00 0.00 C ATOM 1261 CE2 PHE A 82 91.034 2.721 6.417 1.00 0.00 C ATOM 1262 CZ PHE A 82 90.310 3.761 7.013 1.00 0.00 C ATOM 0 H PHE A 82 85.910 -0.102 4.954 1.00 0.00 H new ATOM 0 HA PHE A 82 87.791 1.819 3.752 1.00 0.00 H new ATOM 0 HB2 PHE A 82 87.461 0.034 6.023 1.00 0.00 H new ATOM 0 HB3 PHE A 82 88.926 -0.453 5.193 1.00 0.00 H new ATOM 0 HD1 PHE A 82 87.160 2.556 6.559 1.00 0.00 H new ATOM 0 HD2 PHE A 82 90.917 0.820 5.412 1.00 0.00 H new ATOM 0 HE1 PHE A 82 88.355 4.504 7.524 1.00 0.00 H new ATOM 0 HE2 PHE A 82 92.112 2.767 6.378 1.00 0.00 H new ATOM 0 HZ PHE A 82 90.830 4.609 7.433 1.00 0.00 H new ATOM 1272 N HIS A 83 87.678 -1.236 2.635 1.00 0.00 N ATOM 1273 CA HIS A 83 88.217 -2.099 1.544 1.00 0.00 C ATOM 1274 C HIS A 83 88.018 -1.425 0.185 1.00 0.00 C ATOM 1275 O HIS A 83 88.658 -1.769 -0.789 1.00 0.00 O ATOM 1276 CB HIS A 83 87.403 -3.392 1.627 1.00 0.00 C ATOM 1277 CG HIS A 83 88.153 -4.406 2.446 1.00 0.00 C ATOM 1278 ND1 HIS A 83 87.515 -5.257 3.335 1.00 0.00 N ATOM 1279 CD2 HIS A 83 89.488 -4.716 2.522 1.00 0.00 C ATOM 1280 CE1 HIS A 83 88.458 -6.033 3.901 1.00 0.00 C ATOM 1281 NE2 HIS A 83 89.679 -5.744 3.442 1.00 0.00 N ATOM 0 H HIS A 83 86.898 -1.634 3.158 1.00 0.00 H new ATOM 0 HA HIS A 83 89.286 -2.281 1.651 1.00 0.00 H new ATOM 0 HB2 HIS A 83 86.430 -3.193 2.077 1.00 0.00 H new ATOM 0 HB3 HIS A 83 87.218 -3.782 0.626 1.00 0.00 H new ATOM 0 HD1 HIS A 83 86.513 -5.289 3.526 1.00 0.00 H new ATOM 0 HD2 HIS A 83 90.271 -4.236 1.955 1.00 0.00 H new ATOM 0 HE1 HIS A 83 88.253 -6.796 4.637 1.00 0.00 H new ATOM 0 HE2 HIS A 83 90.561 -6.182 3.708 1.00 0.00 H new ATOM 1289 N LEU A 84 87.134 -0.468 0.110 1.00 0.00 N ATOM 1290 CA LEU A 84 86.896 0.226 -1.187 1.00 0.00 C ATOM 1291 C LEU A 84 87.797 1.456 -1.305 1.00 0.00 C ATOM 1292 O LEU A 84 88.477 1.647 -2.294 1.00 0.00 O ATOM 1293 CB LEU A 84 85.425 0.638 -1.147 1.00 0.00 C ATOM 1294 CG LEU A 84 84.549 -0.616 -1.097 1.00 0.00 C ATOM 1295 CD1 LEU A 84 83.092 -0.213 -0.870 1.00 0.00 C ATOM 1296 CD2 LEU A 84 84.669 -1.370 -2.423 1.00 0.00 C ATOM 0 H LEU A 84 86.567 -0.137 0.890 1.00 0.00 H new ATOM 0 HA LEU A 84 87.119 -0.410 -2.044 1.00 0.00 H new ATOM 0 HB2 LEU A 84 85.234 1.264 -0.275 1.00 0.00 H new ATOM 0 HB3 LEU A 84 85.178 1.233 -2.026 1.00 0.00 H new ATOM 0 HG LEU A 84 84.878 -1.258 -0.280 1.00 0.00 H new ATOM 0 HD11 LEU A 84 82.469 -1.106 -0.835 1.00 0.00 H new ATOM 0 HD12 LEU A 84 83.007 0.327 0.073 1.00 0.00 H new ATOM 0 HD13 LEU A 84 82.760 0.428 -1.687 1.00 0.00 H new ATOM 0 HD21 LEU A 84 84.046 -2.264 -2.391 1.00 0.00 H new ATOM 0 HD22 LEU A 84 84.339 -0.727 -3.239 1.00 0.00 H new ATOM 0 HD23 LEU A 84 85.708 -1.657 -2.586 1.00 0.00 H new ATOM 1308 N ILE A 85 87.812 2.293 -0.304 1.00 0.00 N ATOM 1309 CA ILE A 85 88.673 3.509 -0.361 1.00 0.00 C ATOM 1310 C ILE A 85 90.107 3.122 -0.728 1.00 0.00 C ATOM 1311 O ILE A 85 90.634 3.539 -1.741 1.00 0.00 O ATOM 1312 CB ILE A 85 88.622 4.096 1.050 1.00 0.00 C ATOM 1313 CG1 ILE A 85 87.260 4.757 1.278 1.00 0.00 C ATOM 1314 CG2 ILE A 85 89.728 5.140 1.209 1.00 0.00 C ATOM 1315 CD1 ILE A 85 86.566 4.096 2.469 1.00 0.00 C ATOM 0 H ILE A 85 87.266 2.188 0.551 1.00 0.00 H new ATOM 0 HA ILE A 85 88.333 4.222 -1.112 1.00 0.00 H new ATOM 0 HB ILE A 85 88.767 3.300 1.780 1.00 0.00 H new ATOM 0 HG12 ILE A 85 87.388 5.823 1.464 1.00 0.00 H new ATOM 0 HG13 ILE A 85 86.643 4.661 0.385 1.00 0.00 H new ATOM 0 HG21 ILE A 85 89.692 5.558 2.215 1.00 0.00 H new ATOM 0 HG22 ILE A 85 90.698 4.670 1.046 1.00 0.00 H new ATOM 0 HG23 ILE A 85 89.584 5.937 0.479 1.00 0.00 H new ATOM 0 HD11 ILE A 85 85.596 4.566 2.632 1.00 0.00 H new ATOM 0 HD12 ILE A 85 86.425 3.035 2.265 1.00 0.00 H new ATOM 0 HD13 ILE A 85 87.181 4.215 3.361 1.00 0.00 H new ATOM 1327 N VAL A 86 90.742 2.326 0.088 1.00 0.00 N ATOM 1328 CA VAL A 86 92.142 1.911 -0.210 1.00 0.00 C ATOM 1329 C VAL A 86 92.195 1.128 -1.526 1.00 0.00 C ATOM 1330 O VAL A 86 93.203 1.100 -2.203 1.00 0.00 O ATOM 1331 CB VAL A 86 92.544 1.017 0.963 1.00 0.00 C ATOM 1332 CG1 VAL A 86 93.788 0.207 0.593 1.00 0.00 C ATOM 1333 CG2 VAL A 86 92.851 1.889 2.183 1.00 0.00 C ATOM 0 H VAL A 86 90.351 1.945 0.949 1.00 0.00 H new ATOM 0 HA VAL A 86 92.812 2.764 -0.323 1.00 0.00 H new ATOM 0 HB VAL A 86 91.725 0.335 1.194 1.00 0.00 H new ATOM 0 HG11 VAL A 86 94.071 -0.429 1.432 1.00 0.00 H new ATOM 0 HG12 VAL A 86 93.572 -0.414 -0.276 1.00 0.00 H new ATOM 0 HG13 VAL A 86 94.608 0.886 0.360 1.00 0.00 H new ATOM 0 HG21 VAL A 86 93.138 1.254 3.021 1.00 0.00 H new ATOM 0 HG22 VAL A 86 93.669 2.570 1.947 1.00 0.00 H new ATOM 0 HG23 VAL A 86 91.965 2.465 2.451 1.00 0.00 H new ATOM 1343 N ALA A 87 91.117 0.490 -1.890 1.00 0.00 N ATOM 1344 CA ALA A 87 91.107 -0.293 -3.160 1.00 0.00 C ATOM 1345 C ALA A 87 91.692 0.539 -4.306 1.00 0.00 C ATOM 1346 O ALA A 87 92.414 0.037 -5.143 1.00 0.00 O ATOM 1347 CB ALA A 87 89.633 -0.605 -3.420 1.00 0.00 C ATOM 0 H ALA A 87 90.243 0.476 -1.364 1.00 0.00 H new ATOM 0 HA ALA A 87 91.710 -1.198 -3.090 1.00 0.00 H new ATOM 0 HB1 ALA A 87 89.540 -1.181 -4.340 1.00 0.00 H new ATOM 0 HB2 ALA A 87 89.231 -1.183 -2.588 1.00 0.00 H new ATOM 0 HB3 ALA A 87 89.076 0.327 -3.517 1.00 0.00 H new