USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 455 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 TYR OH : rot 165:sc= -0.864 USER MOD Set 1.2: A 83 HIS : no HD1:sc= -3.32! C(o=-4.2!,f=-5.6!) USER MOD Set 2.1: A 32 GLN : amide:sc= -0.819 K(o=-0.71,f=-4.4!) USER MOD Set 2.2: A 37 SER OG : rot 180:sc= 0.111 USER MOD Single : A 20 GLN :FLIP amide:sc= -0.0581 F(o=-1.4,f=-0.058) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.61 K(o=-1.6,f=-2.9!) USER MOD Single : A 27 GLN : amide:sc= -1.33! C(o=-1.3!,f=-2.4!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.22 USER MOD Single : A 40 SER OG : rot 160:sc= -1.55! USER MOD Single : A 42 SER OG : rot -104:sc= 0.13 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot -61:sc= -0.291 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc=-0.00413 USER MOD Single : A 65 SER OG : rot -160:sc= -4.35! USER MOD Single : A 69 CYS SG : rot 180:sc= 0 USER MOD Single : A 74 THR OG1 : rot 180:sc= -1.97! USER MOD Single : A 79 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 277 N GLU A 19 96.475 -10.437 8.321 1.00 0.00 N ATOM 278 CA GLU A 19 97.377 -9.570 7.528 1.00 0.00 C ATOM 279 C GLU A 19 96.665 -8.244 7.240 1.00 0.00 C ATOM 280 O GLU A 19 97.282 -7.204 7.121 1.00 0.00 O ATOM 281 CB GLU A 19 97.643 -10.365 6.243 1.00 0.00 C ATOM 282 CG GLU A 19 97.856 -9.413 5.067 1.00 0.00 C ATOM 283 CD GLU A 19 98.510 -10.168 3.908 1.00 0.00 C ATOM 284 OE1 GLU A 19 99.593 -10.694 4.105 1.00 0.00 O ATOM 285 OE2 GLU A 19 97.917 -10.208 2.843 1.00 0.00 O ATOM 0 HA GLU A 19 98.309 -9.323 8.036 1.00 0.00 H new ATOM 0 HB2 GLU A 19 98.522 -10.996 6.373 1.00 0.00 H new ATOM 0 HB3 GLU A 19 96.803 -11.027 6.036 1.00 0.00 H new ATOM 0 HG2 GLU A 19 96.902 -8.993 4.749 1.00 0.00 H new ATOM 0 HG3 GLU A 19 98.486 -8.577 5.372 1.00 0.00 H new ATOM 292 N GLN A 20 95.366 -8.283 7.140 1.00 0.00 N ATOM 293 CA GLN A 20 94.597 -7.040 6.875 1.00 0.00 C ATOM 294 C GLN A 20 93.576 -6.818 7.994 1.00 0.00 C ATOM 295 O GLN A 20 93.169 -5.706 8.264 1.00 0.00 O ATOM 296 CB GLN A 20 93.901 -7.273 5.531 1.00 0.00 C ATOM 297 CG GLN A 20 92.698 -8.200 5.721 1.00 0.00 C ATOM 298 CD GLN A 20 92.023 -8.449 4.369 1.00 0.00 C ATOM 299 OE1 GLN A 20 92.053 -7.517 3.455 1.00 0.00 O flip ATOM 300 NE2 GLN A 20 91.461 -9.502 4.143 1.00 0.00 N flip ATOM 0 H GLN A 20 94.803 -9.128 7.231 1.00 0.00 H new ATOM 0 HA GLN A 20 95.231 -6.154 6.842 1.00 0.00 H new ATOM 0 HB2 GLN A 20 93.575 -6.322 5.111 1.00 0.00 H new ATOM 0 HB3 GLN A 20 94.601 -7.712 4.820 1.00 0.00 H new ATOM 0 HG2 GLN A 20 93.020 -9.145 6.158 1.00 0.00 H new ATOM 0 HG3 GLN A 20 91.988 -7.753 6.417 1.00 0.00 H new ATOM 0 HE21 GLN A 20 91.437 -10.231 4.856 1.00 0.00 H new ATOM 0 HE22 GLN A 20 91.013 -9.657 3.240 1.00 0.00 H new ATOM 309 N ARG A 21 93.168 -7.870 8.657 1.00 0.00 N ATOM 310 CA ARG A 21 92.184 -7.715 9.766 1.00 0.00 C ATOM 311 C ARG A 21 92.855 -7.032 10.957 1.00 0.00 C ATOM 312 O ARG A 21 92.234 -6.289 11.693 1.00 0.00 O ATOM 313 CB ARG A 21 91.764 -9.141 10.129 1.00 0.00 C ATOM 314 CG ARG A 21 90.239 -9.256 10.069 1.00 0.00 C ATOM 315 CD ARG A 21 89.775 -10.410 10.961 1.00 0.00 C ATOM 316 NE ARG A 21 90.128 -9.993 12.346 1.00 0.00 N ATOM 317 CZ ARG A 21 89.842 -10.769 13.356 1.00 0.00 C ATOM 318 NH1 ARG A 21 90.019 -12.058 13.259 1.00 0.00 N ATOM 319 NH2 ARG A 21 89.376 -10.256 14.461 1.00 0.00 N ATOM 0 H ARG A 21 93.474 -8.826 8.478 1.00 0.00 H new ATOM 0 HA ARG A 21 91.327 -7.103 9.483 1.00 0.00 H new ATOM 0 HB2 ARG A 21 92.220 -9.852 9.440 1.00 0.00 H new ATOM 0 HB3 ARG A 21 92.119 -9.393 11.128 1.00 0.00 H new ATOM 0 HG2 ARG A 21 89.781 -8.323 10.397 1.00 0.00 H new ATOM 0 HG3 ARG A 21 89.917 -9.425 9.041 1.00 0.00 H new ATOM 0 HD2 ARG A 21 88.703 -10.580 10.861 1.00 0.00 H new ATOM 0 HD3 ARG A 21 90.272 -11.342 10.691 1.00 0.00 H new ATOM 0 HE ARG A 21 90.594 -9.100 12.506 1.00 0.00 H new ATOM 0 HH11 ARG A 21 90.381 -12.459 12.394 1.00 0.00 H new ATOM 0 HH12 ARG A 21 89.796 -12.664 14.048 1.00 0.00 H new ATOM 0 HH21 ARG A 21 89.235 -9.249 14.536 1.00 0.00 H new ATOM 0 HH22 ARG A 21 89.152 -10.862 15.250 1.00 0.00 H new ATOM 333 N GLU A 22 94.124 -7.271 11.146 1.00 0.00 N ATOM 334 CA GLU A 22 94.842 -6.630 12.284 1.00 0.00 C ATOM 335 C GLU A 22 94.957 -5.125 12.038 1.00 0.00 C ATOM 336 O GLU A 22 94.759 -4.320 12.927 1.00 0.00 O ATOM 337 CB GLU A 22 96.227 -7.277 12.293 1.00 0.00 C ATOM 338 CG GLU A 22 96.141 -8.661 12.937 1.00 0.00 C ATOM 339 CD GLU A 22 97.435 -8.949 13.699 1.00 0.00 C ATOM 340 OE1 GLU A 22 98.465 -9.064 13.055 1.00 0.00 O ATOM 341 OE2 GLU A 22 97.374 -9.049 14.914 1.00 0.00 O ATOM 0 H GLU A 22 94.694 -7.882 10.562 1.00 0.00 H new ATOM 0 HA GLU A 22 94.325 -6.765 13.234 1.00 0.00 H new ATOM 0 HB2 GLU A 22 96.607 -7.361 11.275 1.00 0.00 H new ATOM 0 HB3 GLU A 22 96.929 -6.651 12.844 1.00 0.00 H new ATOM 0 HG2 GLU A 22 95.289 -8.706 13.615 1.00 0.00 H new ATOM 0 HG3 GLU A 22 95.980 -9.421 12.172 1.00 0.00 H new ATOM 348 N TYR A 23 95.273 -4.742 10.832 1.00 0.00 N ATOM 349 CA TYR A 23 95.398 -3.293 10.515 1.00 0.00 C ATOM 350 C TYR A 23 94.009 -2.686 10.301 1.00 0.00 C ATOM 351 O TYR A 23 93.823 -1.488 10.385 1.00 0.00 O ATOM 352 CB TYR A 23 96.211 -3.244 9.223 1.00 0.00 C ATOM 353 CG TYR A 23 96.758 -1.852 9.020 1.00 0.00 C ATOM 354 CD1 TYR A 23 95.944 -0.853 8.475 1.00 0.00 C ATOM 355 CD2 TYR A 23 98.081 -1.562 9.373 1.00 0.00 C ATOM 356 CE1 TYR A 23 96.451 0.437 8.282 1.00 0.00 C ATOM 357 CE2 TYR A 23 98.589 -0.271 9.180 1.00 0.00 C ATOM 358 CZ TYR A 23 97.774 0.728 8.636 1.00 0.00 C ATOM 359 OH TYR A 23 98.275 2.000 8.445 1.00 0.00 O ATOM 0 H TYR A 23 95.450 -5.373 10.050 1.00 0.00 H new ATOM 0 HA TYR A 23 95.874 -2.728 11.316 1.00 0.00 H new ATOM 0 HB2 TYR A 23 97.028 -3.964 9.269 1.00 0.00 H new ATOM 0 HB3 TYR A 23 95.585 -3.526 8.377 1.00 0.00 H new ATOM 0 HD1 TYR A 23 94.923 -1.078 8.203 1.00 0.00 H new ATOM 0 HD2 TYR A 23 98.710 -2.333 9.794 1.00 0.00 H new ATOM 0 HE1 TYR A 23 95.822 1.207 7.860 1.00 0.00 H new ATOM 0 HE2 TYR A 23 99.610 -0.047 9.451 1.00 0.00 H new ATOM 0 HH TYR A 23 99.208 2.033 8.744 1.00 0.00 H new ATOM 369 N TYR A 24 93.032 -3.507 10.029 1.00 0.00 N ATOM 370 CA TYR A 24 91.654 -2.982 9.815 1.00 0.00 C ATOM 371 C TYR A 24 91.040 -2.582 11.159 1.00 0.00 C ATOM 372 O TYR A 24 90.486 -1.511 11.307 1.00 0.00 O ATOM 373 CB TYR A 24 90.876 -4.143 9.191 1.00 0.00 C ATOM 374 CG TYR A 24 90.874 -4.002 7.686 1.00 0.00 C ATOM 375 CD1 TYR A 24 90.655 -2.749 7.101 1.00 0.00 C ATOM 376 CD2 TYR A 24 91.089 -5.125 6.877 1.00 0.00 C ATOM 377 CE1 TYR A 24 90.653 -2.618 5.707 1.00 0.00 C ATOM 378 CE2 TYR A 24 91.087 -4.993 5.483 1.00 0.00 C ATOM 379 CZ TYR A 24 90.869 -3.740 4.898 1.00 0.00 C ATOM 380 OH TYR A 24 90.867 -3.611 3.524 1.00 0.00 O ATOM 0 H TYR A 24 93.129 -4.519 9.946 1.00 0.00 H new ATOM 0 HA TYR A 24 91.638 -2.099 9.177 1.00 0.00 H new ATOM 0 HB2 TYR A 24 91.329 -5.092 9.477 1.00 0.00 H new ATOM 0 HB3 TYR A 24 89.853 -4.152 9.567 1.00 0.00 H new ATOM 0 HD1 TYR A 24 90.488 -1.884 7.725 1.00 0.00 H new ATOM 0 HD2 TYR A 24 91.256 -6.092 7.328 1.00 0.00 H new ATOM 0 HE1 TYR A 24 90.485 -1.651 5.256 1.00 0.00 H new ATOM 0 HE2 TYR A 24 91.254 -5.858 4.859 1.00 0.00 H new ATOM 0 HH TYR A 24 91.262 -4.412 3.120 1.00 0.00 H new ATOM 390 N VAL A 25 91.142 -3.434 12.142 1.00 0.00 N ATOM 391 CA VAL A 25 90.572 -3.101 13.479 1.00 0.00 C ATOM 392 C VAL A 25 91.408 -2.002 14.141 1.00 0.00 C ATOM 393 O VAL A 25 90.922 -1.247 14.960 1.00 0.00 O ATOM 394 CB VAL A 25 90.655 -4.401 14.281 1.00 0.00 C ATOM 395 CG1 VAL A 25 90.106 -4.171 15.690 1.00 0.00 C ATOM 396 CG2 VAL A 25 89.824 -5.481 13.584 1.00 0.00 C ATOM 0 H VAL A 25 91.595 -4.346 12.078 1.00 0.00 H new ATOM 0 HA VAL A 25 89.549 -2.731 13.417 1.00 0.00 H new ATOM 0 HB VAL A 25 91.695 -4.721 14.345 1.00 0.00 H new ATOM 0 HG11 VAL A 25 90.166 -5.098 16.260 1.00 0.00 H new ATOM 0 HG12 VAL A 25 90.694 -3.400 16.188 1.00 0.00 H new ATOM 0 HG13 VAL A 25 89.066 -3.850 15.627 1.00 0.00 H new ATOM 0 HG21 VAL A 25 89.882 -6.409 14.154 1.00 0.00 H new ATOM 0 HG22 VAL A 25 88.785 -5.157 13.522 1.00 0.00 H new ATOM 0 HG23 VAL A 25 90.213 -5.647 12.579 1.00 0.00 H new ATOM 406 N ASN A 26 92.660 -1.903 13.787 1.00 0.00 N ATOM 407 CA ASN A 26 93.526 -0.849 14.390 1.00 0.00 C ATOM 408 C ASN A 26 93.042 0.538 13.957 1.00 0.00 C ATOM 409 O ASN A 26 93.223 1.516 14.653 1.00 0.00 O ATOM 410 CB ASN A 26 94.927 -1.122 13.839 1.00 0.00 C ATOM 411 CG ASN A 26 95.908 -0.090 14.401 1.00 0.00 C ATOM 412 OD1 ASN A 26 95.516 0.814 15.110 1.00 0.00 O ATOM 413 ND2 ASN A 26 97.177 -0.190 14.112 1.00 0.00 N ATOM 0 H ASN A 26 93.121 -2.506 13.106 1.00 0.00 H new ATOM 0 HA ASN A 26 93.506 -0.870 15.480 1.00 0.00 H new ATOM 0 HB2 ASN A 26 95.246 -2.128 14.111 1.00 0.00 H new ATOM 0 HB3 ASN A 26 94.917 -1.074 12.750 1.00 0.00 H new ATOM 0 HD21 ASN A 26 97.840 0.492 14.482 1.00 0.00 H new ATOM 0 HD22 ASN A 26 97.506 -0.950 13.516 1.00 0.00 H new ATOM 420 N GLN A 27 92.424 0.626 12.811 1.00 0.00 N ATOM 421 CA GLN A 27 91.924 1.941 12.329 1.00 0.00 C ATOM 422 C GLN A 27 90.524 2.199 12.902 1.00 0.00 C ATOM 423 O GLN A 27 90.304 3.147 13.630 1.00 0.00 O ATOM 424 CB GLN A 27 91.900 1.798 10.800 1.00 0.00 C ATOM 425 CG GLN A 27 90.717 2.563 10.200 1.00 0.00 C ATOM 426 CD GLN A 27 90.795 4.033 10.616 1.00 0.00 C ATOM 427 OE1 GLN A 27 89.960 4.511 11.358 1.00 0.00 O ATOM 428 NE2 GLN A 27 91.769 4.775 10.166 1.00 0.00 N ATOM 0 H GLN A 27 92.244 -0.160 12.187 1.00 0.00 H new ATOM 0 HA GLN A 27 92.541 2.784 12.640 1.00 0.00 H new ATOM 0 HB2 GLN A 27 92.833 2.175 10.380 1.00 0.00 H new ATOM 0 HB3 GLN A 27 91.832 0.744 10.530 1.00 0.00 H new ATOM 0 HG2 GLN A 27 90.731 2.481 9.113 1.00 0.00 H new ATOM 0 HG3 GLN A 27 89.778 2.127 10.541 1.00 0.00 H new ATOM 0 HE21 GLN A 27 92.470 4.374 9.543 1.00 0.00 H new ATOM 0 HE22 GLN A 27 91.830 5.756 10.437 1.00 0.00 H new ATOM 437 N PHE A 28 89.582 1.356 12.584 1.00 0.00 N ATOM 438 CA PHE A 28 88.203 1.543 13.113 1.00 0.00 C ATOM 439 C PHE A 28 88.243 1.606 14.641 1.00 0.00 C ATOM 440 O PHE A 28 87.320 2.072 15.279 1.00 0.00 O ATOM 441 CB PHE A 28 87.433 0.310 12.627 1.00 0.00 C ATOM 442 CG PHE A 28 86.165 0.131 13.433 1.00 0.00 C ATOM 443 CD1 PHE A 28 86.230 -0.303 14.763 1.00 0.00 C ATOM 444 CD2 PHE A 28 84.923 0.386 12.842 1.00 0.00 C ATOM 445 CE1 PHE A 28 85.054 -0.479 15.501 1.00 0.00 C ATOM 446 CE2 PHE A 28 83.746 0.209 13.579 1.00 0.00 C ATOM 447 CZ PHE A 28 83.811 -0.223 14.909 1.00 0.00 C ATOM 0 H PHE A 28 89.708 0.544 11.979 1.00 0.00 H new ATOM 0 HA PHE A 28 87.735 2.467 12.774 1.00 0.00 H new ATOM 0 HB2 PHE A 28 87.188 0.419 11.570 1.00 0.00 H new ATOM 0 HB3 PHE A 28 88.059 -0.578 12.719 1.00 0.00 H new ATOM 0 HD1 PHE A 28 87.188 -0.502 15.219 1.00 0.00 H new ATOM 0 HD2 PHE A 28 84.872 0.720 11.816 1.00 0.00 H new ATOM 0 HE1 PHE A 28 85.105 -0.812 16.527 1.00 0.00 H new ATOM 0 HE2 PHE A 28 82.788 0.406 13.121 1.00 0.00 H new ATOM 0 HZ PHE A 28 82.903 -0.359 15.478 1.00 0.00 H new ATOM 457 N ARG A 29 89.310 1.139 15.232 1.00 0.00 N ATOM 458 CA ARG A 29 89.415 1.171 16.719 1.00 0.00 C ATOM 459 C ARG A 29 89.668 2.602 17.199 1.00 0.00 C ATOM 460 O ARG A 29 89.125 3.037 18.195 1.00 0.00 O ATOM 461 CB ARG A 29 90.607 0.274 17.053 1.00 0.00 C ATOM 462 CG ARG A 29 91.023 0.505 18.507 1.00 0.00 C ATOM 463 CD ARG A 29 91.724 -0.744 19.045 1.00 0.00 C ATOM 464 NE ARG A 29 91.111 -0.980 20.382 1.00 0.00 N ATOM 465 CZ ARG A 29 91.522 -1.973 21.122 1.00 0.00 C ATOM 466 NH1 ARG A 29 92.651 -1.883 21.767 1.00 0.00 N ATOM 467 NH2 ARG A 29 90.800 -3.057 21.217 1.00 0.00 N ATOM 0 H ARG A 29 90.113 0.737 14.749 1.00 0.00 H new ATOM 0 HA ARG A 29 88.501 0.830 17.205 1.00 0.00 H new ATOM 0 HB2 ARG A 29 90.343 -0.772 16.900 1.00 0.00 H new ATOM 0 HB3 ARG A 29 91.440 0.493 16.385 1.00 0.00 H new ATOM 0 HG2 ARG A 29 91.689 1.365 18.573 1.00 0.00 H new ATOM 0 HG3 ARG A 29 90.147 0.733 19.115 1.00 0.00 H new ATOM 0 HD2 ARG A 29 91.573 -1.598 18.384 1.00 0.00 H new ATOM 0 HD3 ARG A 29 92.800 -0.590 19.125 1.00 0.00 H new ATOM 0 HE ARG A 29 90.370 -0.365 20.719 1.00 0.00 H new ATOM 0 HH11 ARG A 29 93.214 -1.036 21.694 1.00 0.00 H new ATOM 0 HH12 ARG A 29 92.971 -2.660 22.345 1.00 0.00 H new ATOM 0 HH21 ARG A 29 89.916 -3.127 20.713 1.00 0.00 H new ATOM 0 HH22 ARG A 29 91.120 -3.834 21.795 1.00 0.00 H new ATOM 481 N SER A 30 90.487 3.340 16.498 1.00 0.00 N ATOM 482 CA SER A 30 90.767 4.743 16.918 1.00 0.00 C ATOM 483 C SER A 30 89.463 5.433 17.325 1.00 0.00 C ATOM 484 O SER A 30 89.450 6.326 18.149 1.00 0.00 O ATOM 485 CB SER A 30 91.365 5.417 15.684 1.00 0.00 C ATOM 486 OG SER A 30 92.253 6.447 16.095 1.00 0.00 O ATOM 0 H SER A 30 90.973 3.033 15.655 1.00 0.00 H new ATOM 0 HA SER A 30 91.441 4.794 17.773 1.00 0.00 H new ATOM 0 HB2 SER A 30 91.896 4.684 15.077 1.00 0.00 H new ATOM 0 HB3 SER A 30 90.572 5.832 15.062 1.00 0.00 H new ATOM 0 HG SER A 30 92.640 6.880 15.305 1.00 0.00 H new ATOM 492 N LEU A 31 88.367 5.021 16.750 1.00 0.00 N ATOM 493 CA LEU A 31 87.060 5.644 17.096 1.00 0.00 C ATOM 494 C LEU A 31 86.228 4.672 17.935 1.00 0.00 C ATOM 495 O LEU A 31 85.332 5.065 18.656 1.00 0.00 O ATOM 496 CB LEU A 31 86.377 5.919 15.754 1.00 0.00 C ATOM 497 CG LEU A 31 87.400 6.471 14.756 1.00 0.00 C ATOM 498 CD1 LEU A 31 87.605 5.463 13.624 1.00 0.00 C ATOM 499 CD2 LEU A 31 86.886 7.791 14.176 1.00 0.00 C ATOM 0 H LEU A 31 88.321 4.277 16.053 1.00 0.00 H new ATOM 0 HA LEU A 31 87.177 6.556 17.681 1.00 0.00 H new ATOM 0 HB2 LEU A 31 85.935 5.002 15.366 1.00 0.00 H new ATOM 0 HB3 LEU A 31 85.564 6.633 15.888 1.00 0.00 H new ATOM 0 HG LEU A 31 88.348 6.642 15.266 1.00 0.00 H new ATOM 0 HD11 LEU A 31 88.333 5.856 12.914 1.00 0.00 H new ATOM 0 HD12 LEU A 31 87.971 4.523 14.036 1.00 0.00 H new ATOM 0 HD13 LEU A 31 86.657 5.291 13.114 1.00 0.00 H new ATOM 0 HD21 LEU A 31 87.613 8.184 13.466 1.00 0.00 H new ATOM 0 HD22 LEU A 31 85.938 7.620 13.667 1.00 0.00 H new ATOM 0 HD23 LEU A 31 86.740 8.510 14.982 1.00 0.00 H new ATOM 511 N GLN A 32 86.518 3.403 17.845 1.00 0.00 N ATOM 512 CA GLN A 32 85.752 2.399 18.633 1.00 0.00 C ATOM 513 C GLN A 32 86.681 1.670 19.607 1.00 0.00 C ATOM 514 O GLN A 32 87.493 0.862 19.202 1.00 0.00 O ATOM 515 CB GLN A 32 85.191 1.425 17.597 1.00 0.00 C ATOM 516 CG GLN A 32 83.907 0.791 18.136 1.00 0.00 C ATOM 517 CD GLN A 32 82.878 1.887 18.421 1.00 0.00 C ATOM 518 OE1 GLN A 32 82.597 2.707 17.570 1.00 0.00 O ATOM 519 NE2 GLN A 32 82.301 1.935 19.590 1.00 0.00 N ATOM 0 H GLN A 32 87.256 3.018 17.256 1.00 0.00 H new ATOM 0 HA GLN A 32 84.963 2.858 19.230 1.00 0.00 H new ATOM 0 HB2 GLN A 32 84.986 1.949 16.663 1.00 0.00 H new ATOM 0 HB3 GLN A 32 85.926 0.651 17.374 1.00 0.00 H new ATOM 0 HG2 GLN A 32 83.507 0.081 17.412 1.00 0.00 H new ATOM 0 HG3 GLN A 32 84.120 0.231 19.047 1.00 0.00 H new ATOM 0 HE21 GLN A 32 82.537 1.246 20.304 1.00 0.00 H new ATOM 0 HE22 GLN A 32 81.613 2.661 19.790 1.00 0.00 H new ATOM 528 N PRO A 33 86.529 1.983 20.864 1.00 0.00 N ATOM 529 CA PRO A 33 87.365 1.350 21.913 1.00 0.00 C ATOM 530 C PRO A 33 87.202 -0.170 21.876 1.00 0.00 C ATOM 531 O PRO A 33 88.165 -0.910 21.834 1.00 0.00 O ATOM 532 CB PRO A 33 86.825 1.926 23.222 1.00 0.00 C ATOM 533 CG PRO A 33 86.039 3.141 22.836 1.00 0.00 C ATOM 534 CD PRO A 33 85.574 2.945 21.419 1.00 0.00 C ATOM 0 HA PRO A 33 88.429 1.548 21.783 1.00 0.00 H new ATOM 0 HB2 PRO A 33 86.196 1.201 23.739 1.00 0.00 H new ATOM 0 HB3 PRO A 33 87.638 2.185 23.901 1.00 0.00 H new ATOM 0 HG2 PRO A 33 85.188 3.276 23.504 1.00 0.00 H new ATOM 0 HG3 PRO A 33 86.654 4.038 22.918 1.00 0.00 H new ATOM 0 HD2 PRO A 33 84.554 2.562 21.383 1.00 0.00 H new ATOM 0 HD3 PRO A 33 85.582 3.882 20.863 1.00 0.00 H new ATOM 542 N ASP A 34 85.987 -0.639 21.892 1.00 0.00 N ATOM 543 CA ASP A 34 85.753 -2.112 21.856 1.00 0.00 C ATOM 544 C ASP A 34 86.455 -2.730 20.644 1.00 0.00 C ATOM 545 O ASP A 34 86.751 -2.048 19.683 1.00 0.00 O ATOM 546 CB ASP A 34 84.237 -2.269 21.733 1.00 0.00 C ATOM 547 CG ASP A 34 83.619 -2.388 23.127 1.00 0.00 C ATOM 548 OD1 ASP A 34 84.342 -2.201 24.093 1.00 0.00 O ATOM 549 OD2 ASP A 34 82.434 -2.666 23.206 1.00 0.00 O ATOM 0 H ASP A 34 85.143 -0.067 21.928 1.00 0.00 H new ATOM 0 HA ASP A 34 86.145 -2.614 22.741 1.00 0.00 H new ATOM 0 HB2 ASP A 34 83.814 -1.412 21.208 1.00 0.00 H new ATOM 0 HB3 ASP A 34 84.000 -3.154 21.142 1.00 0.00 H new ATOM 554 N PRO A 35 86.696 -4.009 20.734 1.00 0.00 N ATOM 555 CA PRO A 35 87.371 -4.737 19.630 1.00 0.00 C ATOM 556 C PRO A 35 86.486 -4.746 18.381 1.00 0.00 C ATOM 557 O PRO A 35 86.969 -4.703 17.267 1.00 0.00 O ATOM 558 CB PRO A 35 87.551 -6.154 20.175 1.00 0.00 C ATOM 559 CG PRO A 35 86.584 -6.272 21.312 1.00 0.00 C ATOM 560 CD PRO A 35 86.367 -4.887 21.858 1.00 0.00 C ATOM 0 HA PRO A 35 88.316 -4.280 19.337 1.00 0.00 H new ATOM 0 HB2 PRO A 35 87.345 -6.899 19.406 1.00 0.00 H new ATOM 0 HB3 PRO A 35 88.575 -6.318 20.512 1.00 0.00 H new ATOM 0 HG2 PRO A 35 85.642 -6.704 20.973 1.00 0.00 H new ATOM 0 HG3 PRO A 35 86.977 -6.933 22.085 1.00 0.00 H new ATOM 0 HD2 PRO A 35 85.338 -4.745 22.188 1.00 0.00 H new ATOM 0 HD3 PRO A 35 87.008 -4.692 22.718 1.00 0.00 H new ATOM 568 N SER A 36 85.195 -4.803 18.559 1.00 0.00 N ATOM 569 CA SER A 36 84.279 -4.817 17.382 1.00 0.00 C ATOM 570 C SER A 36 83.255 -3.684 17.497 1.00 0.00 C ATOM 571 O SER A 36 83.428 -2.619 16.935 1.00 0.00 O ATOM 572 CB SER A 36 83.584 -6.176 17.441 1.00 0.00 C ATOM 573 OG SER A 36 82.520 -6.201 16.497 1.00 0.00 O ATOM 0 H SER A 36 84.734 -4.841 19.468 1.00 0.00 H new ATOM 0 HA SER A 36 84.810 -4.671 16.441 1.00 0.00 H new ATOM 0 HB2 SER A 36 84.297 -6.972 17.224 1.00 0.00 H new ATOM 0 HB3 SER A 36 83.199 -6.357 18.445 1.00 0.00 H new ATOM 0 HG SER A 36 82.073 -7.072 16.531 1.00 0.00 H new ATOM 579 N SER A 37 82.193 -3.902 18.220 1.00 0.00 N ATOM 580 CA SER A 37 81.162 -2.836 18.371 1.00 0.00 C ATOM 581 C SER A 37 80.836 -2.211 17.010 1.00 0.00 C ATOM 582 O SER A 37 81.016 -2.823 15.975 1.00 0.00 O ATOM 583 CB SER A 37 81.798 -1.801 19.297 1.00 0.00 C ATOM 584 OG SER A 37 80.776 -1.017 19.898 1.00 0.00 O ATOM 0 H SER A 37 81.993 -4.772 18.713 1.00 0.00 H new ATOM 0 HA SER A 37 80.225 -3.223 18.772 1.00 0.00 H new ATOM 0 HB2 SER A 37 82.390 -2.299 20.065 1.00 0.00 H new ATOM 0 HB3 SER A 37 82.479 -1.162 18.734 1.00 0.00 H new ATOM 0 HG SER A 37 81.181 -0.353 20.494 1.00 0.00 H new ATOM 590 N PHE A 38 80.356 -0.997 17.006 1.00 0.00 N ATOM 591 CA PHE A 38 80.013 -0.329 15.715 1.00 0.00 C ATOM 592 C PHE A 38 80.283 1.177 15.809 1.00 0.00 C ATOM 593 O PHE A 38 80.033 1.798 16.824 1.00 0.00 O ATOM 594 CB PHE A 38 78.516 -0.591 15.527 1.00 0.00 C ATOM 595 CG PHE A 38 77.728 0.265 16.489 1.00 0.00 C ATOM 596 CD1 PHE A 38 77.332 1.554 16.115 1.00 0.00 C ATOM 597 CD2 PHE A 38 77.398 -0.229 17.756 1.00 0.00 C ATOM 598 CE1 PHE A 38 76.605 2.350 17.008 1.00 0.00 C ATOM 599 CE2 PHE A 38 76.670 0.566 18.649 1.00 0.00 C ATOM 600 CZ PHE A 38 76.274 1.856 18.275 1.00 0.00 C ATOM 0 H PHE A 38 80.186 -0.437 17.841 1.00 0.00 H new ATOM 0 HA PHE A 38 80.606 -0.707 14.882 1.00 0.00 H new ATOM 0 HB2 PHE A 38 78.223 -0.367 14.501 1.00 0.00 H new ATOM 0 HB3 PHE A 38 78.297 -1.645 15.698 1.00 0.00 H new ATOM 0 HD1 PHE A 38 77.587 1.935 15.137 1.00 0.00 H new ATOM 0 HD2 PHE A 38 77.705 -1.223 18.045 1.00 0.00 H new ATOM 0 HE1 PHE A 38 76.300 3.345 16.719 1.00 0.00 H new ATOM 0 HE2 PHE A 38 76.414 0.184 19.626 1.00 0.00 H new ATOM 0 HZ PHE A 38 75.713 2.470 18.964 1.00 0.00 H new ATOM 610 N ILE A 39 80.780 1.772 14.760 1.00 0.00 N ATOM 611 CA ILE A 39 81.050 3.239 14.795 1.00 0.00 C ATOM 612 C ILE A 39 79.814 4.004 14.318 1.00 0.00 C ATOM 613 O ILE A 39 79.027 3.506 13.540 1.00 0.00 O ATOM 614 CB ILE A 39 82.223 3.450 13.834 1.00 0.00 C ATOM 615 CG1 ILE A 39 83.530 3.076 14.537 1.00 0.00 C ATOM 616 CG2 ILE A 39 82.285 4.919 13.405 1.00 0.00 C ATOM 617 CD1 ILE A 39 84.681 3.112 13.531 1.00 0.00 C ATOM 0 H ILE A 39 81.011 1.308 13.881 1.00 0.00 H new ATOM 0 HA ILE A 39 81.282 3.599 15.798 1.00 0.00 H new ATOM 0 HB ILE A 39 82.083 2.821 12.955 1.00 0.00 H new ATOM 0 HG12 ILE A 39 83.726 3.769 15.355 1.00 0.00 H new ATOM 0 HG13 ILE A 39 83.447 2.081 14.975 1.00 0.00 H new ATOM 0 HG21 ILE A 39 83.122 5.063 12.721 1.00 0.00 H new ATOM 0 HG22 ILE A 39 81.356 5.191 12.904 1.00 0.00 H new ATOM 0 HG23 ILE A 39 82.422 5.549 14.284 1.00 0.00 H new ATOM 0 HD11 ILE A 39 85.611 2.846 14.033 1.00 0.00 H new ATOM 0 HD12 ILE A 39 84.485 2.401 12.728 1.00 0.00 H new ATOM 0 HD13 ILE A 39 84.768 4.115 13.114 1.00 0.00 H new ATOM 629 N SER A 40 79.635 5.209 14.779 1.00 0.00 N ATOM 630 CA SER A 40 78.445 5.995 14.348 1.00 0.00 C ATOM 631 C SER A 40 78.457 6.186 12.828 1.00 0.00 C ATOM 632 O SER A 40 79.331 5.700 12.138 1.00 0.00 O ATOM 633 CB SER A 40 78.572 7.339 15.068 1.00 0.00 C ATOM 634 OG SER A 40 78.559 8.392 14.113 1.00 0.00 O ATOM 0 H SER A 40 80.258 5.683 15.433 1.00 0.00 H new ATOM 0 HA SER A 40 77.508 5.494 14.593 1.00 0.00 H new ATOM 0 HB2 SER A 40 77.751 7.464 15.774 1.00 0.00 H new ATOM 0 HB3 SER A 40 79.496 7.369 15.645 1.00 0.00 H new ATOM 0 HG SER A 40 78.319 9.233 14.556 1.00 0.00 H new ATOM 640 N GLY A 41 77.491 6.889 12.307 1.00 0.00 N ATOM 641 CA GLY A 41 77.437 7.113 10.834 1.00 0.00 C ATOM 642 C GLY A 41 78.316 8.309 10.466 1.00 0.00 C ATOM 643 O GLY A 41 79.298 8.175 9.767 1.00 0.00 O ATOM 0 H GLY A 41 76.734 7.320 12.838 1.00 0.00 H new ATOM 0 HA2 GLY A 41 77.778 6.222 10.307 1.00 0.00 H new ATOM 0 HA3 GLY A 41 76.409 7.294 10.521 1.00 0.00 H new ATOM 647 N SER A 42 77.972 9.478 10.931 1.00 0.00 N ATOM 648 CA SER A 42 78.794 10.679 10.606 1.00 0.00 C ATOM 649 C SER A 42 80.215 10.504 11.147 1.00 0.00 C ATOM 650 O SER A 42 81.186 10.828 10.492 1.00 0.00 O ATOM 651 CB SER A 42 78.089 11.840 11.306 1.00 0.00 C ATOM 652 OG SER A 42 77.552 11.384 12.541 1.00 0.00 O ATOM 0 H SER A 42 77.159 9.654 11.521 1.00 0.00 H new ATOM 0 HA SER A 42 78.882 10.846 9.532 1.00 0.00 H new ATOM 0 HB2 SER A 42 78.791 12.656 11.480 1.00 0.00 H new ATOM 0 HB3 SER A 42 77.294 12.233 10.673 1.00 0.00 H new ATOM 0 HG SER A 42 76.583 11.269 12.454 1.00 0.00 H new ATOM 658 N VAL A 43 80.342 9.989 12.340 1.00 0.00 N ATOM 659 CA VAL A 43 81.696 9.787 12.930 1.00 0.00 C ATOM 660 C VAL A 43 82.583 8.991 11.965 1.00 0.00 C ATOM 661 O VAL A 43 83.730 9.319 11.749 1.00 0.00 O ATOM 662 CB VAL A 43 81.447 8.993 14.216 1.00 0.00 C ATOM 663 CG1 VAL A 43 82.727 8.265 14.636 1.00 0.00 C ATOM 664 CG2 VAL A 43 81.022 9.952 15.330 1.00 0.00 C ATOM 0 H VAL A 43 79.564 9.699 12.933 1.00 0.00 H new ATOM 0 HA VAL A 43 82.210 10.728 13.124 1.00 0.00 H new ATOM 0 HB VAL A 43 80.659 8.261 14.038 1.00 0.00 H new ATOM 0 HG11 VAL A 43 82.542 7.703 15.551 1.00 0.00 H new ATOM 0 HG12 VAL A 43 83.032 7.580 13.845 1.00 0.00 H new ATOM 0 HG13 VAL A 43 83.519 8.993 14.811 1.00 0.00 H new ATOM 0 HG21 VAL A 43 80.844 9.389 16.246 1.00 0.00 H new ATOM 0 HG22 VAL A 43 81.812 10.684 15.501 1.00 0.00 H new ATOM 0 HG23 VAL A 43 80.107 10.467 15.037 1.00 0.00 H new ATOM 674 N ALA A 44 82.063 7.941 11.393 1.00 0.00 N ATOM 675 CA ALA A 44 82.886 7.125 10.454 1.00 0.00 C ATOM 676 C ALA A 44 83.128 7.889 9.147 1.00 0.00 C ATOM 677 O ALA A 44 84.241 7.983 8.670 1.00 0.00 O ATOM 678 CB ALA A 44 82.058 5.868 10.199 1.00 0.00 C ATOM 0 H ALA A 44 81.108 7.613 11.534 1.00 0.00 H new ATOM 0 HA ALA A 44 83.869 6.892 10.863 1.00 0.00 H new ATOM 0 HB1 ALA A 44 82.595 5.211 9.515 1.00 0.00 H new ATOM 0 HB2 ALA A 44 81.887 5.348 11.141 1.00 0.00 H new ATOM 0 HB3 ALA A 44 81.100 6.146 9.759 1.00 0.00 H new ATOM 684 N LYS A 45 82.095 8.436 8.565 1.00 0.00 N ATOM 685 CA LYS A 45 82.267 9.192 7.290 1.00 0.00 C ATOM 686 C LYS A 45 83.221 10.368 7.495 1.00 0.00 C ATOM 687 O LYS A 45 83.697 10.968 6.552 1.00 0.00 O ATOM 688 CB LYS A 45 80.868 9.699 6.943 1.00 0.00 C ATOM 689 CG LYS A 45 80.444 9.129 5.590 1.00 0.00 C ATOM 690 CD LYS A 45 79.142 9.795 5.140 1.00 0.00 C ATOM 691 CE LYS A 45 79.274 11.314 5.270 1.00 0.00 C ATOM 692 NZ LYS A 45 78.297 11.871 4.293 1.00 0.00 N ATOM 0 H LYS A 45 81.139 8.392 8.917 1.00 0.00 H new ATOM 0 HA LYS A 45 82.690 8.574 6.498 1.00 0.00 H new ATOM 0 HB2 LYS A 45 80.159 9.400 7.715 1.00 0.00 H new ATOM 0 HB3 LYS A 45 80.862 10.788 6.909 1.00 0.00 H new ATOM 0 HG2 LYS A 45 81.226 9.299 4.850 1.00 0.00 H new ATOM 0 HG3 LYS A 45 80.306 8.050 5.665 1.00 0.00 H new ATOM 0 HD2 LYS A 45 78.921 9.526 4.107 1.00 0.00 H new ATOM 0 HD3 LYS A 45 78.310 9.438 5.747 1.00 0.00 H new ATOM 0 HE2 LYS A 45 79.050 11.644 6.284 1.00 0.00 H new ATOM 0 HE3 LYS A 45 80.289 11.643 5.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 78.329 12.910 4.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 78.539 11.545 3.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 77.339 11.547 4.537 1.00 0.00 H new ATOM 706 N ASN A 46 83.499 10.706 8.721 1.00 0.00 N ATOM 707 CA ASN A 46 84.416 11.849 8.990 1.00 0.00 C ATOM 708 C ASN A 46 85.859 11.480 8.631 1.00 0.00 C ATOM 709 O ASN A 46 86.624 12.310 8.182 1.00 0.00 O ATOM 710 CB ASN A 46 84.286 12.113 10.490 1.00 0.00 C ATOM 711 CG ASN A 46 85.429 13.017 10.954 1.00 0.00 C ATOM 712 OD1 ASN A 46 85.442 14.197 10.667 1.00 0.00 O ATOM 713 ND2 ASN A 46 86.398 12.509 11.666 1.00 0.00 N ATOM 0 H ASN A 46 83.131 10.240 9.551 1.00 0.00 H new ATOM 0 HA ASN A 46 84.163 12.726 8.395 1.00 0.00 H new ATOM 0 HB2 ASN A 46 83.327 12.584 10.705 1.00 0.00 H new ATOM 0 HB3 ASN A 46 84.308 11.171 11.038 1.00 0.00 H new ATOM 0 HD21 ASN A 46 87.165 13.103 11.981 1.00 0.00 H new ATOM 0 HD22 ASN A 46 86.388 11.518 11.908 1.00 0.00 H new ATOM 720 N PHE A 47 86.248 10.248 8.832 1.00 0.00 N ATOM 721 CA PHE A 47 87.649 9.858 8.504 1.00 0.00 C ATOM 722 C PHE A 47 87.744 9.250 7.099 1.00 0.00 C ATOM 723 O PHE A 47 88.707 9.474 6.394 1.00 0.00 O ATOM 724 CB PHE A 47 88.056 8.851 9.581 1.00 0.00 C ATOM 725 CG PHE A 47 87.450 7.503 9.289 1.00 0.00 C ATOM 726 CD1 PHE A 47 87.974 6.707 8.267 1.00 0.00 C ATOM 727 CD2 PHE A 47 86.371 7.044 10.053 1.00 0.00 C ATOM 728 CE1 PHE A 47 87.421 5.449 8.007 1.00 0.00 C ATOM 729 CE2 PHE A 47 85.816 5.788 9.793 1.00 0.00 C ATOM 730 CZ PHE A 47 86.341 4.989 8.770 1.00 0.00 C ATOM 0 H PHE A 47 85.661 9.502 9.206 1.00 0.00 H new ATOM 0 HA PHE A 47 88.315 10.721 8.495 1.00 0.00 H new ATOM 0 HB2 PHE A 47 89.142 8.769 9.620 1.00 0.00 H new ATOM 0 HB3 PHE A 47 87.727 9.201 10.559 1.00 0.00 H new ATOM 0 HD1 PHE A 47 88.806 7.063 7.678 1.00 0.00 H new ATOM 0 HD2 PHE A 47 85.967 7.660 10.843 1.00 0.00 H new ATOM 0 HE1 PHE A 47 87.827 4.833 7.218 1.00 0.00 H new ATOM 0 HE2 PHE A 47 84.982 5.434 10.381 1.00 0.00 H new ATOM 0 HZ PHE A 47 85.913 4.018 8.570 1.00 0.00 H new ATOM 740 N PHE A 48 86.762 8.491 6.674 1.00 0.00 N ATOM 741 CA PHE A 48 86.834 7.899 5.302 1.00 0.00 C ATOM 742 C PHE A 48 87.342 8.946 4.307 1.00 0.00 C ATOM 743 O PHE A 48 87.928 8.624 3.293 1.00 0.00 O ATOM 744 CB PHE A 48 85.401 7.497 4.958 1.00 0.00 C ATOM 745 CG PHE A 48 85.089 6.164 5.587 1.00 0.00 C ATOM 746 CD1 PHE A 48 86.016 5.118 5.507 1.00 0.00 C ATOM 747 CD2 PHE A 48 83.875 5.974 6.255 1.00 0.00 C ATOM 748 CE1 PHE A 48 85.727 3.882 6.096 1.00 0.00 C ATOM 749 CE2 PHE A 48 83.587 4.740 6.844 1.00 0.00 C ATOM 750 CZ PHE A 48 84.512 3.693 6.766 1.00 0.00 C ATOM 0 H PHE A 48 85.925 8.259 7.209 1.00 0.00 H new ATOM 0 HA PHE A 48 87.515 7.049 5.258 1.00 0.00 H new ATOM 0 HB2 PHE A 48 84.703 8.253 5.318 1.00 0.00 H new ATOM 0 HB3 PHE A 48 85.278 7.439 3.877 1.00 0.00 H new ATOM 0 HD1 PHE A 48 86.953 5.265 4.991 1.00 0.00 H new ATOM 0 HD2 PHE A 48 83.160 6.781 6.316 1.00 0.00 H new ATOM 0 HE1 PHE A 48 86.441 3.074 6.034 1.00 0.00 H new ATOM 0 HE2 PHE A 48 82.649 4.594 7.360 1.00 0.00 H new ATOM 0 HZ PHE A 48 84.289 2.740 7.222 1.00 0.00 H new ATOM 760 N THR A 49 87.121 10.200 4.593 1.00 0.00 N ATOM 761 CA THR A 49 87.587 11.272 3.674 1.00 0.00 C ATOM 762 C THR A 49 88.499 12.250 4.422 1.00 0.00 C ATOM 763 O THR A 49 88.281 13.446 4.413 1.00 0.00 O ATOM 764 CB THR A 49 86.310 11.973 3.206 1.00 0.00 C ATOM 765 OG1 THR A 49 86.615 12.837 2.120 1.00 0.00 O ATOM 766 CG2 THR A 49 85.720 12.787 4.359 1.00 0.00 C ATOM 0 H THR A 49 86.635 10.528 5.428 1.00 0.00 H new ATOM 0 HA THR A 49 88.165 10.879 2.837 1.00 0.00 H new ATOM 0 HB THR A 49 85.584 11.227 2.883 1.00 0.00 H new ATOM 0 HG1 THR A 49 87.257 13.517 2.413 1.00 0.00 H new ATOM 0 HG21 THR A 49 84.810 13.286 4.024 1.00 0.00 H new ATOM 0 HG22 THR A 49 85.484 12.123 5.190 1.00 0.00 H new ATOM 0 HG23 THR A 49 86.444 13.534 4.685 1.00 0.00 H new ATOM 907 N LEU A 58 84.063 11.233 -1.420 1.00 0.00 N ATOM 908 CA LEU A 58 83.899 10.110 -0.450 1.00 0.00 C ATOM 909 C LEU A 58 82.422 9.936 -0.087 1.00 0.00 C ATOM 910 O LEU A 58 82.036 8.962 0.529 1.00 0.00 O ATOM 911 CB LEU A 58 84.701 10.536 0.779 1.00 0.00 C ATOM 912 CG LEU A 58 86.165 10.117 0.621 1.00 0.00 C ATOM 913 CD1 LEU A 58 86.307 8.628 0.936 1.00 0.00 C ATOM 914 CD2 LEU A 58 86.634 10.381 -0.814 1.00 0.00 C ATOM 0 HA LEU A 58 84.241 9.158 -0.856 1.00 0.00 H new ATOM 0 HB2 LEU A 58 84.636 11.616 0.909 1.00 0.00 H new ATOM 0 HB3 LEU A 58 84.279 10.081 1.675 1.00 0.00 H new ATOM 0 HG LEU A 58 86.778 10.698 1.310 1.00 0.00 H new ATOM 0 HD11 LEU A 58 87.349 8.330 0.823 1.00 0.00 H new ATOM 0 HD12 LEU A 58 85.985 8.440 1.960 1.00 0.00 H new ATOM 0 HD13 LEU A 58 85.688 8.050 0.249 1.00 0.00 H new ATOM 0 HD21 LEU A 58 87.677 10.080 -0.917 1.00 0.00 H new ATOM 0 HD22 LEU A 58 86.020 9.808 -1.509 1.00 0.00 H new ATOM 0 HD23 LEU A 58 86.539 11.444 -1.038 1.00 0.00 H new ATOM 926 N SER A 59 81.597 10.872 -0.460 1.00 0.00 N ATOM 927 CA SER A 59 80.148 10.759 -0.135 1.00 0.00 C ATOM 928 C SER A 59 79.578 9.469 -0.729 1.00 0.00 C ATOM 929 O SER A 59 78.942 8.689 -0.047 1.00 0.00 O ATOM 930 CB SER A 59 79.505 11.982 -0.787 1.00 0.00 C ATOM 931 OG SER A 59 80.011 13.161 -0.174 1.00 0.00 O ATOM 0 H SER A 59 81.863 11.711 -0.976 1.00 0.00 H new ATOM 0 HA SER A 59 79.961 10.724 0.938 1.00 0.00 H new ATOM 0 HB2 SER A 59 79.719 11.993 -1.856 1.00 0.00 H new ATOM 0 HB3 SER A 59 78.421 11.938 -0.679 1.00 0.00 H new ATOM 0 HG SER A 59 79.602 13.948 -0.591 1.00 0.00 H new ATOM 937 N TYR A 60 79.802 9.236 -1.993 1.00 0.00 N ATOM 938 CA TYR A 60 79.270 7.996 -2.623 1.00 0.00 C ATOM 939 C TYR A 60 79.954 6.762 -2.014 1.00 0.00 C ATOM 940 O TYR A 60 79.450 5.659 -2.093 1.00 0.00 O ATOM 941 CB TYR A 60 79.561 8.163 -4.126 1.00 0.00 C ATOM 942 CG TYR A 60 80.739 7.321 -4.570 1.00 0.00 C ATOM 943 CD1 TYR A 60 80.562 5.957 -4.833 1.00 0.00 C ATOM 944 CD2 TYR A 60 81.998 7.909 -4.735 1.00 0.00 C ATOM 945 CE1 TYR A 60 81.646 5.181 -5.260 1.00 0.00 C ATOM 946 CE2 TYR A 60 83.082 7.134 -5.166 1.00 0.00 C ATOM 947 CZ TYR A 60 82.905 5.769 -5.427 1.00 0.00 C ATOM 948 OH TYR A 60 83.973 5.005 -5.852 1.00 0.00 O ATOM 0 H TYR A 60 80.329 9.849 -2.615 1.00 0.00 H new ATOM 0 HA TYR A 60 78.203 7.847 -2.454 1.00 0.00 H new ATOM 0 HB2 TYR A 60 78.678 7.883 -4.700 1.00 0.00 H new ATOM 0 HB3 TYR A 60 79.763 9.212 -4.342 1.00 0.00 H new ATOM 0 HD1 TYR A 60 79.590 5.504 -4.706 1.00 0.00 H new ATOM 0 HD2 TYR A 60 82.134 8.961 -4.530 1.00 0.00 H new ATOM 0 HE1 TYR A 60 81.511 4.128 -5.461 1.00 0.00 H new ATOM 0 HE2 TYR A 60 84.053 7.588 -5.297 1.00 0.00 H new ATOM 0 HH TYR A 60 84.773 5.568 -5.917 1.00 0.00 H new ATOM 958 N ILE A 61 81.085 6.945 -1.385 1.00 0.00 N ATOM 959 CA ILE A 61 81.778 5.785 -0.751 1.00 0.00 C ATOM 960 C ILE A 61 80.953 5.313 0.454 1.00 0.00 C ATOM 961 O ILE A 61 80.633 4.149 0.583 1.00 0.00 O ATOM 962 CB ILE A 61 83.160 6.328 -0.327 1.00 0.00 C ATOM 963 CG1 ILE A 61 84.234 5.844 -1.310 1.00 0.00 C ATOM 964 CG2 ILE A 61 83.532 5.838 1.081 1.00 0.00 C ATOM 965 CD1 ILE A 61 83.697 5.886 -2.742 1.00 0.00 C ATOM 0 H ILE A 61 81.557 7.843 -1.283 1.00 0.00 H new ATOM 0 HA ILE A 61 81.890 4.927 -1.414 1.00 0.00 H new ATOM 0 HB ILE A 61 83.108 7.417 -0.328 1.00 0.00 H new ATOM 0 HG12 ILE A 61 85.122 6.471 -1.228 1.00 0.00 H new ATOM 0 HG13 ILE A 61 84.537 4.828 -1.057 1.00 0.00 H new ATOM 0 HG21 ILE A 61 84.509 6.233 1.357 1.00 0.00 H new ATOM 0 HG22 ILE A 61 82.785 6.184 1.796 1.00 0.00 H new ATOM 0 HG23 ILE A 61 83.566 4.749 1.090 1.00 0.00 H new ATOM 0 HD11 ILE A 61 84.468 5.540 -3.430 1.00 0.00 H new ATOM 0 HD12 ILE A 61 82.823 5.239 -2.822 1.00 0.00 H new ATOM 0 HD13 ILE A 61 83.416 6.908 -2.996 1.00 0.00 H new ATOM 977 N TRP A 62 80.600 6.218 1.327 1.00 0.00 N ATOM 978 CA TRP A 62 79.788 5.834 2.515 1.00 0.00 C ATOM 979 C TRP A 62 78.449 5.249 2.050 1.00 0.00 C ATOM 980 O TRP A 62 77.966 4.274 2.589 1.00 0.00 O ATOM 981 CB TRP A 62 79.593 7.145 3.294 1.00 0.00 C ATOM 982 CG TRP A 62 78.301 7.114 4.053 1.00 0.00 C ATOM 983 CD1 TRP A 62 77.105 7.512 3.563 1.00 0.00 C ATOM 984 CD2 TRP A 62 78.055 6.668 5.419 1.00 0.00 C ATOM 985 NE1 TRP A 62 76.141 7.339 4.540 1.00 0.00 N ATOM 986 CE2 TRP A 62 76.678 6.822 5.702 1.00 0.00 C ATOM 987 CE3 TRP A 62 78.887 6.151 6.428 1.00 0.00 C ATOM 988 CZ2 TRP A 62 76.144 6.474 6.943 1.00 0.00 C ATOM 989 CZ3 TRP A 62 78.352 5.800 7.679 1.00 0.00 C ATOM 990 CH2 TRP A 62 76.983 5.961 7.936 1.00 0.00 C ATOM 0 H TRP A 62 80.840 7.208 1.268 1.00 0.00 H new ATOM 0 HA TRP A 62 80.263 5.073 3.135 1.00 0.00 H new ATOM 0 HB2 TRP A 62 80.424 7.293 3.984 1.00 0.00 H new ATOM 0 HB3 TRP A 62 79.597 7.989 2.605 1.00 0.00 H new ATOM 0 HD1 TRP A 62 76.931 7.901 2.571 1.00 0.00 H new ATOM 0 HE1 TRP A 62 75.154 7.566 4.417 1.00 0.00 H new ATOM 0 HE3 TRP A 62 79.943 6.023 6.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 75.089 6.600 7.135 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 78.999 5.404 8.447 1.00 0.00 H new ATOM 0 HH2 TRP A 62 76.578 5.689 8.899 1.00 0.00 H new ATOM 1001 N GLU A 63 77.850 5.837 1.051 1.00 0.00 N ATOM 1002 CA GLU A 63 76.549 5.310 0.553 1.00 0.00 C ATOM 1003 C GLU A 63 76.665 3.805 0.305 1.00 0.00 C ATOM 1004 O GLU A 63 75.765 3.044 0.599 1.00 0.00 O ATOM 1005 CB GLU A 63 76.294 6.053 -0.758 1.00 0.00 C ATOM 1006 CG GLU A 63 74.806 6.388 -0.873 1.00 0.00 C ATOM 1007 CD GLU A 63 74.038 5.144 -1.320 1.00 0.00 C ATOM 1008 OE1 GLU A 63 74.076 4.840 -2.501 1.00 0.00 O ATOM 1009 OE2 GLU A 63 73.423 4.515 -0.474 1.00 0.00 O ATOM 0 H GLU A 63 78.204 6.657 0.559 1.00 0.00 H new ATOM 0 HA GLU A 63 75.737 5.459 1.265 1.00 0.00 H new ATOM 0 HB2 GLU A 63 76.887 6.967 -0.792 1.00 0.00 H new ATOM 0 HB3 GLU A 63 76.606 5.439 -1.603 1.00 0.00 H new ATOM 0 HG2 GLU A 63 74.426 6.738 0.087 1.00 0.00 H new ATOM 0 HG3 GLU A 63 74.658 7.197 -1.589 1.00 0.00 H new ATOM 1016 N LEU A 64 77.773 3.371 -0.230 1.00 0.00 N ATOM 1017 CA LEU A 64 77.954 1.914 -0.491 1.00 0.00 C ATOM 1018 C LEU A 64 78.467 1.217 0.772 1.00 0.00 C ATOM 1019 O LEU A 64 78.325 0.020 0.932 1.00 0.00 O ATOM 1020 CB LEU A 64 78.994 1.837 -1.611 1.00 0.00 C ATOM 1021 CG LEU A 64 78.542 2.708 -2.785 1.00 0.00 C ATOM 1022 CD1 LEU A 64 79.681 2.827 -3.801 1.00 0.00 C ATOM 1023 CD2 LEU A 64 77.327 2.067 -3.458 1.00 0.00 C ATOM 0 H LEU A 64 78.561 3.961 -0.498 1.00 0.00 H new ATOM 0 HA LEU A 64 77.022 1.422 -0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 64 79.964 2.175 -1.246 1.00 0.00 H new ATOM 0 HB3 LEU A 64 79.118 0.804 -1.937 1.00 0.00 H new ATOM 0 HG LEU A 64 78.275 3.699 -2.419 1.00 0.00 H new ATOM 0 HD11 LEU A 64 79.359 3.447 -4.637 1.00 0.00 H new ATOM 0 HD12 LEU A 64 80.548 3.283 -3.324 1.00 0.00 H new ATOM 0 HD13 LEU A 64 79.948 1.835 -4.166 1.00 0.00 H new ATOM 0 HD21 LEU A 64 77.005 2.687 -4.294 1.00 0.00 H new ATOM 0 HD22 LEU A 64 77.594 1.076 -3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 64 76.515 1.981 -2.736 1.00 0.00 H new ATOM 1035 N SER A 65 79.060 1.954 1.673 1.00 0.00 N ATOM 1036 CA SER A 65 79.576 1.329 2.923 1.00 0.00 C ATOM 1037 C SER A 65 78.428 1.089 3.906 1.00 0.00 C ATOM 1038 O SER A 65 78.557 0.345 4.857 1.00 0.00 O ATOM 1039 CB SER A 65 80.564 2.344 3.493 1.00 0.00 C ATOM 1040 OG SER A 65 80.946 1.941 4.803 1.00 0.00 O ATOM 0 H SER A 65 79.209 2.960 1.597 1.00 0.00 H new ATOM 0 HA SER A 65 80.045 0.362 2.739 1.00 0.00 H new ATOM 0 HB2 SER A 65 81.442 2.415 2.851 1.00 0.00 H new ATOM 0 HB3 SER A 65 80.110 3.334 3.522 1.00 0.00 H new ATOM 0 HG SER A 65 81.309 2.711 5.289 1.00 0.00 H new ATOM 1046 N ASP A 66 77.306 1.718 3.685 1.00 0.00 N ATOM 1047 CA ASP A 66 76.153 1.529 4.609 1.00 0.00 C ATOM 1048 C ASP A 66 75.311 0.330 4.167 1.00 0.00 C ATOM 1049 O ASP A 66 75.483 -0.196 3.085 1.00 0.00 O ATOM 1050 CB ASP A 66 75.346 2.822 4.505 1.00 0.00 C ATOM 1051 CG ASP A 66 74.928 3.273 5.906 1.00 0.00 C ATOM 1052 OD1 ASP A 66 74.981 2.454 6.810 1.00 0.00 O ATOM 1053 OD2 ASP A 66 74.565 4.428 6.052 1.00 0.00 O ATOM 0 H ASP A 66 77.138 2.354 2.905 1.00 0.00 H new ATOM 0 HA ASP A 66 76.472 1.330 5.632 1.00 0.00 H new ATOM 0 HB2 ASP A 66 75.941 3.598 4.024 1.00 0.00 H new ATOM 0 HB3 ASP A 66 74.465 2.665 3.883 1.00 0.00 H new ATOM 1058 N ALA A 67 74.404 -0.109 4.997 1.00 0.00 N ATOM 1059 CA ALA A 67 73.559 -1.273 4.625 1.00 0.00 C ATOM 1060 C ALA A 67 72.086 -0.986 4.930 1.00 0.00 C ATOM 1061 O ALA A 67 71.227 -1.822 4.732 1.00 0.00 O ATOM 1062 CB ALA A 67 74.072 -2.427 5.487 1.00 0.00 C ATOM 0 H ALA A 67 74.214 0.290 5.916 1.00 0.00 H new ATOM 0 HA ALA A 67 73.620 -1.500 3.561 1.00 0.00 H new ATOM 0 HB1 ALA A 67 73.496 -3.327 5.270 1.00 0.00 H new ATOM 0 HB2 ALA A 67 75.124 -2.607 5.265 1.00 0.00 H new ATOM 0 HB3 ALA A 67 73.962 -2.171 6.541 1.00 0.00 H new ATOM 1068 N ASP A 68 71.785 0.190 5.412 1.00 0.00 N ATOM 1069 CA ASP A 68 70.367 0.524 5.728 1.00 0.00 C ATOM 1070 C ASP A 68 70.303 1.955 6.252 1.00 0.00 C ATOM 1071 O ASP A 68 69.455 2.306 7.047 1.00 0.00 O ATOM 1072 CB ASP A 68 69.957 -0.468 6.817 1.00 0.00 C ATOM 1073 CG ASP A 68 71.049 -0.530 7.885 1.00 0.00 C ATOM 1074 OD1 ASP A 68 71.904 0.342 7.881 1.00 0.00 O ATOM 1075 OD2 ASP A 68 71.013 -1.446 8.690 1.00 0.00 O ATOM 0 H ASP A 68 72.459 0.932 5.600 1.00 0.00 H new ATOM 0 HA ASP A 68 69.709 0.457 4.862 1.00 0.00 H new ATOM 0 HB2 ASP A 68 69.012 -0.163 7.265 1.00 0.00 H new ATOM 0 HB3 ASP A 68 69.800 -1.456 6.384 1.00 0.00 H new ATOM 1080 N CYS A 69 71.217 2.773 5.810 1.00 0.00 N ATOM 1081 CA CYS A 69 71.265 4.180 6.265 1.00 0.00 C ATOM 1082 C CYS A 69 70.926 4.267 7.753 1.00 0.00 C ATOM 1083 O CYS A 69 70.373 5.241 8.222 1.00 0.00 O ATOM 1084 CB CYS A 69 70.229 4.921 5.420 1.00 0.00 C ATOM 1085 SG CYS A 69 71.066 5.805 4.081 1.00 0.00 S ATOM 0 H CYS A 69 71.943 2.516 5.141 1.00 0.00 H new ATOM 0 HA CYS A 69 72.257 4.616 6.145 1.00 0.00 H new ATOM 0 HB2 CYS A 69 69.507 4.215 5.009 1.00 0.00 H new ATOM 0 HB3 CYS A 69 69.672 5.622 6.041 1.00 0.00 H new ATOM 0 HG CYS A 69 70.186 6.434 3.360 1.00 0.00 H new ATOM 1091 N ASP A 70 71.261 3.251 8.494 1.00 0.00 N ATOM 1092 CA ASP A 70 70.966 3.260 9.955 1.00 0.00 C ATOM 1093 C ASP A 70 71.850 4.285 10.666 1.00 0.00 C ATOM 1094 O ASP A 70 71.636 4.613 11.817 1.00 0.00 O ATOM 1095 CB ASP A 70 71.290 1.844 10.435 1.00 0.00 C ATOM 1096 CG ASP A 70 72.780 1.561 10.230 1.00 0.00 C ATOM 1097 OD1 ASP A 70 73.356 2.147 9.329 1.00 0.00 O ATOM 1098 OD2 ASP A 70 73.319 0.763 10.979 1.00 0.00 O ATOM 0 H ASP A 70 71.728 2.411 8.152 1.00 0.00 H new ATOM 0 HA ASP A 70 69.932 3.533 10.166 1.00 0.00 H new ATOM 0 HB2 ASP A 70 71.031 1.738 11.488 1.00 0.00 H new ATOM 0 HB3 ASP A 70 70.692 1.117 9.885 1.00 0.00 H new ATOM 1103 N GLY A 71 72.842 4.799 9.991 1.00 0.00 N ATOM 1104 CA GLY A 71 73.736 5.807 10.630 1.00 0.00 C ATOM 1105 C GLY A 71 74.760 5.102 11.523 1.00 0.00 C ATOM 1106 O GLY A 71 75.363 5.708 12.386 1.00 0.00 O ATOM 0 H GLY A 71 73.072 4.565 9.025 1.00 0.00 H new ATOM 0 HA2 GLY A 71 74.248 6.389 9.864 1.00 0.00 H new ATOM 0 HA3 GLY A 71 73.146 6.507 11.221 1.00 0.00 H new ATOM 1110 N ALA A 72 74.966 3.829 11.324 1.00 0.00 N ATOM 1111 CA ALA A 72 75.956 3.093 12.159 1.00 0.00 C ATOM 1112 C ALA A 72 76.565 1.936 11.359 1.00 0.00 C ATOM 1113 O ALA A 72 75.975 1.445 10.417 1.00 0.00 O ATOM 1114 CB ALA A 72 75.156 2.565 13.351 1.00 0.00 C ATOM 0 H ALA A 72 74.491 3.266 10.618 1.00 0.00 H new ATOM 0 HA ALA A 72 76.784 3.727 12.476 1.00 0.00 H new ATOM 0 HB1 ALA A 72 75.817 2.009 14.016 1.00 0.00 H new ATOM 0 HB2 ALA A 72 74.716 3.402 13.894 1.00 0.00 H new ATOM 0 HB3 ALA A 72 74.363 1.907 12.995 1.00 0.00 H new ATOM 1120 N LEU A 73 77.742 1.499 11.721 1.00 0.00 N ATOM 1121 CA LEU A 73 78.381 0.377 10.972 1.00 0.00 C ATOM 1122 C LEU A 73 79.213 -0.501 11.914 1.00 0.00 C ATOM 1123 O LEU A 73 80.312 -0.148 12.294 1.00 0.00 O ATOM 1124 CB LEU A 73 79.289 1.052 9.944 1.00 0.00 C ATOM 1125 CG LEU A 73 78.446 1.585 8.782 1.00 0.00 C ATOM 1126 CD1 LEU A 73 78.495 3.114 8.773 1.00 0.00 C ATOM 1127 CD2 LEU A 73 79.005 1.053 7.459 1.00 0.00 C ATOM 0 H LEU A 73 78.287 1.869 12.500 1.00 0.00 H new ATOM 0 HA LEU A 73 77.639 -0.273 10.507 1.00 0.00 H new ATOM 0 HB2 LEU A 73 79.839 1.869 10.411 1.00 0.00 H new ATOM 0 HB3 LEU A 73 80.027 0.341 9.574 1.00 0.00 H new ATOM 0 HG LEU A 73 77.415 1.254 8.903 1.00 0.00 H new ATOM 0 HD11 LEU A 73 77.895 3.492 7.946 1.00 0.00 H new ATOM 0 HD12 LEU A 73 78.098 3.496 9.714 1.00 0.00 H new ATOM 0 HD13 LEU A 73 79.527 3.444 8.653 1.00 0.00 H new ATOM 0 HD21 LEU A 73 78.405 1.432 6.632 1.00 0.00 H new ATOM 0 HD22 LEU A 73 80.037 1.384 7.341 1.00 0.00 H new ATOM 0 HD23 LEU A 73 78.972 -0.036 7.462 1.00 0.00 H new ATOM 1139 N THR A 74 78.705 -1.646 12.282 1.00 0.00 N ATOM 1140 CA THR A 74 79.477 -2.550 13.187 1.00 0.00 C ATOM 1141 C THR A 74 80.862 -2.825 12.595 1.00 0.00 C ATOM 1142 O THR A 74 81.177 -2.383 11.509 1.00 0.00 O ATOM 1143 CB THR A 74 78.657 -3.841 13.245 1.00 0.00 C ATOM 1144 OG1 THR A 74 78.592 -4.415 11.947 1.00 0.00 O ATOM 1145 CG2 THR A 74 77.244 -3.532 13.736 1.00 0.00 C ATOM 0 H THR A 74 77.790 -1.996 11.996 1.00 0.00 H new ATOM 0 HA THR A 74 79.630 -2.117 14.176 1.00 0.00 H new ATOM 0 HB THR A 74 79.132 -4.541 13.932 1.00 0.00 H new ATOM 0 HG1 THR A 74 78.069 -5.243 11.981 1.00 0.00 H new ATOM 0 HG21 THR A 74 76.663 -4.453 13.776 1.00 0.00 H new ATOM 0 HG22 THR A 74 77.293 -3.090 14.731 1.00 0.00 H new ATOM 0 HG23 THR A 74 76.766 -2.831 13.051 1.00 0.00 H new ATOM 1153 N LEU A 75 81.690 -3.558 13.291 1.00 0.00 N ATOM 1154 CA LEU A 75 83.040 -3.860 12.736 1.00 0.00 C ATOM 1155 C LEU A 75 82.884 -4.518 11.363 1.00 0.00 C ATOM 1156 O LEU A 75 83.541 -4.137 10.414 1.00 0.00 O ATOM 1157 CB LEU A 75 83.691 -4.827 13.729 1.00 0.00 C ATOM 1158 CG LEU A 75 85.188 -4.527 13.823 1.00 0.00 C ATOM 1159 CD1 LEU A 75 85.409 -3.295 14.699 1.00 0.00 C ATOM 1160 CD2 LEU A 75 85.910 -5.728 14.440 1.00 0.00 C ATOM 0 H LEU A 75 81.493 -3.956 14.209 1.00 0.00 H new ATOM 0 HA LEU A 75 83.648 -2.964 12.607 1.00 0.00 H new ATOM 0 HB2 LEU A 75 83.226 -4.726 14.710 1.00 0.00 H new ATOM 0 HB3 LEU A 75 83.535 -5.856 13.407 1.00 0.00 H new ATOM 0 HG LEU A 75 85.583 -4.337 12.825 1.00 0.00 H new ATOM 0 HD11 LEU A 75 86.476 -3.082 14.765 1.00 0.00 H new ATOM 0 HD12 LEU A 75 84.895 -2.440 14.260 1.00 0.00 H new ATOM 0 HD13 LEU A 75 85.014 -3.483 15.697 1.00 0.00 H new ATOM 0 HD21 LEU A 75 86.977 -5.516 14.508 1.00 0.00 H new ATOM 0 HD22 LEU A 75 85.514 -5.918 15.438 1.00 0.00 H new ATOM 0 HD23 LEU A 75 85.754 -6.607 13.815 1.00 0.00 H new ATOM 1172 N PRO A 76 81.999 -5.480 11.300 1.00 0.00 N ATOM 1173 CA PRO A 76 81.736 -6.185 10.024 1.00 0.00 C ATOM 1174 C PRO A 76 81.322 -5.174 8.953 1.00 0.00 C ATOM 1175 O PRO A 76 81.555 -5.367 7.776 1.00 0.00 O ATOM 1176 CB PRO A 76 80.579 -7.129 10.351 1.00 0.00 C ATOM 1177 CG PRO A 76 80.580 -7.257 11.840 1.00 0.00 C ATOM 1178 CD PRO A 76 81.159 -5.985 12.391 1.00 0.00 C ATOM 0 HA PRO A 76 82.606 -6.717 9.640 1.00 0.00 H new ATOM 0 HB2 PRO A 76 79.631 -6.728 9.992 1.00 0.00 H new ATOM 0 HB3 PRO A 76 80.716 -8.099 9.873 1.00 0.00 H new ATOM 0 HG2 PRO A 76 79.568 -7.414 12.214 1.00 0.00 H new ATOM 0 HG3 PRO A 76 81.172 -8.117 12.153 1.00 0.00 H new ATOM 0 HD2 PRO A 76 80.378 -5.273 12.657 1.00 0.00 H new ATOM 0 HD3 PRO A 76 81.743 -6.169 13.293 1.00 0.00 H new ATOM 1186 N GLU A 77 80.712 -4.092 9.357 1.00 0.00 N ATOM 1187 CA GLU A 77 80.286 -3.063 8.366 1.00 0.00 C ATOM 1188 C GLU A 77 81.491 -2.215 7.950 1.00 0.00 C ATOM 1189 O GLU A 77 81.545 -1.687 6.857 1.00 0.00 O ATOM 1190 CB GLU A 77 79.250 -2.211 9.100 1.00 0.00 C ATOM 1191 CG GLU A 77 77.907 -2.944 9.116 1.00 0.00 C ATOM 1192 CD GLU A 77 76.773 -1.935 8.935 1.00 0.00 C ATOM 1193 OE1 GLU A 77 76.790 -1.224 7.944 1.00 0.00 O ATOM 1194 OE2 GLU A 77 75.904 -1.890 9.792 1.00 0.00 O ATOM 0 H GLU A 77 80.491 -3.877 10.329 1.00 0.00 H new ATOM 0 HA GLU A 77 79.874 -3.501 7.457 1.00 0.00 H new ATOM 0 HB2 GLU A 77 79.581 -2.014 10.120 1.00 0.00 H new ATOM 0 HB3 GLU A 77 79.143 -1.244 8.608 1.00 0.00 H new ATOM 0 HG2 GLU A 77 77.877 -3.688 8.320 1.00 0.00 H new ATOM 0 HG3 GLU A 77 77.784 -3.480 10.057 1.00 0.00 H new ATOM 1201 N PHE A 78 82.458 -2.087 8.817 1.00 0.00 N ATOM 1202 CA PHE A 78 83.664 -1.279 8.478 1.00 0.00 C ATOM 1203 C PHE A 78 84.633 -2.106 7.629 1.00 0.00 C ATOM 1204 O PHE A 78 85.503 -1.575 6.967 1.00 0.00 O ATOM 1205 CB PHE A 78 84.294 -0.930 9.828 1.00 0.00 C ATOM 1206 CG PHE A 78 85.686 -0.388 9.611 1.00 0.00 C ATOM 1207 CD1 PHE A 78 86.744 -1.263 9.334 1.00 0.00 C ATOM 1208 CD2 PHE A 78 85.921 0.991 9.685 1.00 0.00 C ATOM 1209 CE1 PHE A 78 88.035 -0.760 9.133 1.00 0.00 C ATOM 1210 CE2 PHE A 78 87.211 1.493 9.482 1.00 0.00 C ATOM 1211 CZ PHE A 78 88.268 0.618 9.207 1.00 0.00 C ATOM 0 H PHE A 78 82.465 -2.507 9.746 1.00 0.00 H new ATOM 0 HA PHE A 78 83.418 -0.389 7.899 1.00 0.00 H new ATOM 0 HB2 PHE A 78 83.682 -0.192 10.347 1.00 0.00 H new ATOM 0 HB3 PHE A 78 84.332 -1.815 10.463 1.00 0.00 H new ATOM 0 HD1 PHE A 78 86.564 -2.326 9.275 1.00 0.00 H new ATOM 0 HD2 PHE A 78 85.106 1.667 9.899 1.00 0.00 H new ATOM 0 HE1 PHE A 78 88.851 -1.435 8.921 1.00 0.00 H new ATOM 0 HE2 PHE A 78 87.391 2.556 9.538 1.00 0.00 H new ATOM 0 HZ PHE A 78 89.264 1.006 9.052 1.00 0.00 H new ATOM 1221 N CYS A 79 84.492 -3.405 7.641 1.00 0.00 N ATOM 1222 CA CYS A 79 85.408 -4.263 6.833 1.00 0.00 C ATOM 1223 C CYS A 79 85.178 -4.021 5.338 1.00 0.00 C ATOM 1224 O CYS A 79 86.111 -3.851 4.578 1.00 0.00 O ATOM 1225 CB CYS A 79 85.039 -5.699 7.206 1.00 0.00 C ATOM 1226 SG CYS A 79 86.464 -6.503 7.981 1.00 0.00 S ATOM 0 H CYS A 79 83.783 -3.909 8.174 1.00 0.00 H new ATOM 0 HA CYS A 79 86.458 -4.047 7.032 1.00 0.00 H new ATOM 0 HB2 CYS A 79 84.190 -5.702 7.889 1.00 0.00 H new ATOM 0 HB3 CYS A 79 84.735 -6.251 6.317 1.00 0.00 H new ATOM 0 HG CYS A 79 86.152 -7.724 8.301 1.00 0.00 H new ATOM 1232 N ALA A 80 83.946 -4.005 4.912 1.00 0.00 N ATOM 1233 CA ALA A 80 83.661 -3.775 3.466 1.00 0.00 C ATOM 1234 C ALA A 80 83.840 -2.296 3.123 1.00 0.00 C ATOM 1235 O ALA A 80 84.391 -1.945 2.098 1.00 0.00 O ATOM 1236 CB ALA A 80 82.204 -4.198 3.278 1.00 0.00 C ATOM 0 H ALA A 80 83.124 -4.141 5.501 1.00 0.00 H new ATOM 0 HA ALA A 80 84.334 -4.335 2.817 1.00 0.00 H new ATOM 0 HB1 ALA A 80 81.916 -4.059 2.236 1.00 0.00 H new ATOM 0 HB2 ALA A 80 82.092 -5.248 3.548 1.00 0.00 H new ATOM 0 HB3 ALA A 80 81.563 -3.589 3.916 1.00 0.00 H new ATOM 1242 N ALA A 81 83.378 -1.427 3.975 1.00 0.00 N ATOM 1243 CA ALA A 81 83.520 0.034 3.708 1.00 0.00 C ATOM 1244 C ALA A 81 84.952 0.353 3.272 1.00 0.00 C ATOM 1245 O ALA A 81 85.176 0.975 2.253 1.00 0.00 O ATOM 1246 CB ALA A 81 83.199 0.710 5.041 1.00 0.00 C ATOM 0 H ALA A 81 82.906 -1.664 4.848 1.00 0.00 H new ATOM 0 HA ALA A 81 82.862 0.377 2.909 1.00 0.00 H new ATOM 0 HB1 ALA A 81 83.281 1.791 4.930 1.00 0.00 H new ATOM 0 HB2 ALA A 81 82.184 0.453 5.344 1.00 0.00 H new ATOM 0 HB3 ALA A 81 83.902 0.369 5.801 1.00 0.00 H new ATOM 1252 N PHE A 82 85.922 -0.071 4.035 1.00 0.00 N ATOM 1253 CA PHE A 82 87.339 0.208 3.662 1.00 0.00 C ATOM 1254 C PHE A 82 87.691 -0.506 2.355 1.00 0.00 C ATOM 1255 O PHE A 82 88.428 0.004 1.535 1.00 0.00 O ATOM 1256 CB PHE A 82 88.170 -0.350 4.817 1.00 0.00 C ATOM 1257 CG PHE A 82 88.854 0.786 5.539 1.00 0.00 C ATOM 1258 CD1 PHE A 82 88.168 1.497 6.530 1.00 0.00 C ATOM 1259 CD2 PHE A 82 90.174 1.128 5.218 1.00 0.00 C ATOM 1260 CE1 PHE A 82 88.801 2.552 7.201 1.00 0.00 C ATOM 1261 CE2 PHE A 82 90.806 2.182 5.887 1.00 0.00 C ATOM 1262 CZ PHE A 82 90.120 2.893 6.880 1.00 0.00 C ATOM 0 H PHE A 82 85.796 -0.598 4.899 1.00 0.00 H new ATOM 0 HA PHE A 82 87.523 1.271 3.504 1.00 0.00 H new ATOM 0 HB2 PHE A 82 87.530 -0.901 5.507 1.00 0.00 H new ATOM 0 HB3 PHE A 82 88.911 -1.054 4.439 1.00 0.00 H new ATOM 0 HD1 PHE A 82 87.151 1.233 6.778 1.00 0.00 H new ATOM 0 HD2 PHE A 82 90.704 0.578 4.454 1.00 0.00 H new ATOM 0 HE1 PHE A 82 88.271 3.102 7.965 1.00 0.00 H new ATOM 0 HE2 PHE A 82 91.823 2.447 5.638 1.00 0.00 H new ATOM 0 HZ PHE A 82 90.609 3.705 7.398 1.00 0.00 H new ATOM 1272 N HIS A 83 87.170 -1.685 2.155 1.00 0.00 N ATOM 1273 CA HIS A 83 87.475 -2.433 0.902 1.00 0.00 C ATOM 1274 C HIS A 83 87.003 -1.639 -0.319 1.00 0.00 C ATOM 1275 O HIS A 83 87.371 -1.930 -1.440 1.00 0.00 O ATOM 1276 CB HIS A 83 86.694 -3.742 1.024 1.00 0.00 C ATOM 1277 CG HIS A 83 87.412 -4.666 1.971 1.00 0.00 C ATOM 1278 ND1 HIS A 83 86.734 -5.492 2.855 1.00 0.00 N ATOM 1279 CD2 HIS A 83 88.747 -4.903 2.185 1.00 0.00 C ATOM 1280 CE1 HIS A 83 87.655 -6.182 3.552 1.00 0.00 C ATOM 1281 NE2 HIS A 83 88.898 -5.861 3.184 1.00 0.00 N ATOM 0 H HIS A 83 86.546 -2.163 2.805 1.00 0.00 H new ATOM 0 HA HIS A 83 88.544 -2.605 0.774 1.00 0.00 H new ATOM 0 HB2 HIS A 83 85.685 -3.544 1.386 1.00 0.00 H new ATOM 0 HB3 HIS A 83 86.595 -4.212 0.045 1.00 0.00 H new ATOM 0 HD2 HIS A 83 89.557 -4.420 1.659 1.00 0.00 H new ATOM 0 HE1 HIS A 83 87.418 -6.907 4.316 1.00 0.00 H new ATOM 0 HE2 HIS A 83 89.771 -6.237 3.555 1.00 0.00 H new ATOM 1289 N LEU A 84 86.191 -0.639 -0.113 1.00 0.00 N ATOM 1290 CA LEU A 84 85.697 0.170 -1.264 1.00 0.00 C ATOM 1291 C LEU A 84 86.590 1.397 -1.472 1.00 0.00 C ATOM 1292 O LEU A 84 86.867 1.792 -2.587 1.00 0.00 O ATOM 1293 CB LEU A 84 84.282 0.595 -0.873 1.00 0.00 C ATOM 1294 CG LEU A 84 83.418 -0.648 -0.656 1.00 0.00 C ATOM 1295 CD1 LEU A 84 82.275 -0.313 0.304 1.00 0.00 C ATOM 1296 CD2 LEU A 84 82.837 -1.107 -1.996 1.00 0.00 C ATOM 0 H LEU A 84 85.848 -0.347 0.802 1.00 0.00 H new ATOM 0 HA LEU A 84 85.709 -0.392 -2.198 1.00 0.00 H new ATOM 0 HB2 LEU A 84 84.309 1.195 0.036 1.00 0.00 H new ATOM 0 HB3 LEU A 84 83.849 1.220 -1.654 1.00 0.00 H new ATOM 0 HG LEU A 84 84.029 -1.445 -0.232 1.00 0.00 H new ATOM 0 HD11 LEU A 84 81.659 -1.199 0.459 1.00 0.00 H new ATOM 0 HD12 LEU A 84 82.686 0.015 1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 84 81.665 0.484 -0.121 1.00 0.00 H new ATOM 0 HD21 LEU A 84 82.221 -1.993 -1.841 1.00 0.00 H new ATOM 0 HD22 LEU A 84 82.226 -0.310 -2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 84 83.650 -1.345 -2.682 1.00 0.00 H new ATOM 1308 N ILE A 85 87.041 2.003 -0.407 1.00 0.00 N ATOM 1309 CA ILE A 85 87.915 3.205 -0.548 1.00 0.00 C ATOM 1310 C ILE A 85 89.326 2.785 -0.971 1.00 0.00 C ATOM 1311 O ILE A 85 90.068 3.558 -1.543 1.00 0.00 O ATOM 1312 CB ILE A 85 87.939 3.845 0.842 1.00 0.00 C ATOM 1313 CG1 ILE A 85 86.608 4.555 1.099 1.00 0.00 C ATOM 1314 CG2 ILE A 85 89.079 4.862 0.917 1.00 0.00 C ATOM 1315 CD1 ILE A 85 85.659 3.609 1.834 1.00 0.00 C ATOM 0 H ILE A 85 86.843 1.719 0.553 1.00 0.00 H new ATOM 0 HA ILE A 85 87.548 3.896 -1.307 1.00 0.00 H new ATOM 0 HB ILE A 85 88.092 3.071 1.595 1.00 0.00 H new ATOM 0 HG12 ILE A 85 86.772 5.455 1.691 1.00 0.00 H new ATOM 0 HG13 ILE A 85 86.164 4.871 0.155 1.00 0.00 H new ATOM 0 HG21 ILE A 85 89.096 5.318 1.907 1.00 0.00 H new ATOM 0 HG22 ILE A 85 90.028 4.359 0.733 1.00 0.00 H new ATOM 0 HG23 ILE A 85 88.927 5.636 0.164 1.00 0.00 H new ATOM 0 HD11 ILE A 85 84.711 4.115 2.017 1.00 0.00 H new ATOM 0 HD12 ILE A 85 85.485 2.722 1.225 1.00 0.00 H new ATOM 0 HD13 ILE A 85 86.103 3.315 2.785 1.00 0.00 H new ATOM 1327 N VAL A 86 89.700 1.565 -0.694 1.00 0.00 N ATOM 1328 CA VAL A 86 91.062 1.096 -1.081 1.00 0.00 C ATOM 1329 C VAL A 86 91.034 0.495 -2.488 1.00 0.00 C ATOM 1330 O VAL A 86 92.012 0.525 -3.207 1.00 0.00 O ATOM 1331 CB VAL A 86 91.420 0.029 -0.045 1.00 0.00 C ATOM 1332 CG1 VAL A 86 92.742 -0.638 -0.432 1.00 0.00 C ATOM 1333 CG2 VAL A 86 91.566 0.683 1.330 1.00 0.00 C ATOM 0 H VAL A 86 89.122 0.873 -0.217 1.00 0.00 H new ATOM 0 HA VAL A 86 91.791 1.907 -1.099 1.00 0.00 H new ATOM 0 HB VAL A 86 90.630 -0.722 -0.011 1.00 0.00 H new ATOM 0 HG11 VAL A 86 92.996 -1.398 0.307 1.00 0.00 H new ATOM 0 HG12 VAL A 86 92.641 -1.104 -1.412 1.00 0.00 H new ATOM 0 HG13 VAL A 86 93.532 0.113 -0.467 1.00 0.00 H new ATOM 0 HG21 VAL A 86 91.821 -0.077 2.069 1.00 0.00 H new ATOM 0 HG22 VAL A 86 92.355 1.434 1.294 1.00 0.00 H new ATOM 0 HG23 VAL A 86 90.626 1.159 1.608 1.00 0.00 H new ATOM 1343 N ALA A 87 89.917 -0.052 -2.886 1.00 0.00 N ATOM 1344 CA ALA A 87 89.826 -0.655 -4.248 1.00 0.00 C ATOM 1345 C ALA A 87 90.506 0.253 -5.276 1.00 0.00 C ATOM 1346 O ALA A 87 91.176 -0.210 -6.179 1.00 0.00 O ATOM 1347 CB ALA A 87 88.328 -0.757 -4.535 1.00 0.00 C ATOM 0 H ALA A 87 89.065 -0.108 -2.328 1.00 0.00 H new ATOM 0 HA ALA A 87 90.321 -1.625 -4.304 1.00 0.00 H new ATOM 0 HB1 ALA A 87 88.176 -1.193 -5.522 1.00 0.00 H new ATOM 0 HB2 ALA A 87 87.856 -1.389 -3.783 1.00 0.00 H new ATOM 0 HB3 ALA A 87 87.883 0.238 -4.505 1.00 0.00 H new