USER MOD reduce.3.24.130724 H: found=0, std=0, add=395, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 396 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 Single : A 17 THR OG1 : rot -150:sc= -0.87 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 TYR OH : rot 130:sc= -0.198 USER MOD Single : A 20 GLN : amide:sc= -0.637! C(o=-0.64!,f=-6.5!) USER MOD Single : A 26 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0286) USER MOD Single : A 29 GLN : amide:sc= -0.195 X(o=-0.19,f=-0.013) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -117:sc= 0.0798 USER MOD Single : A 32 HIS : no HD1:sc= -0.03 X(o=-0.03,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0.0228 X(o=0.023,f=0) USER MOD Single : A 44 MET CE :methyl -170:sc= 0 (180deg=-0.0221) USER MOD Single : A 46 THR OG1 : rot -76:sc= 0.541 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 K(o=0,f=-2.1!) USER MOD Single : A 58 GLN : amide:sc= -0.665 K(o=-0.66,f=-10!) USER MOD Single : A 59 ASN : amide:sc= -0.0316 K(o=-0.032,f=-0.68!) USER MOD ----------------------------------------------------------------- ATOM 261 N PHE A 16 1.099 11.277 -3.618 1.00 33.22 N ATOM 262 CA PHE A 16 1.080 10.653 -2.292 1.00 43.12 C ATOM 263 C PHE A 16 1.636 11.644 -1.241 1.00 70.21 C ATOM 264 O PHE A 16 2.735 12.196 -1.425 1.00 2.03 O ATOM 265 CB PHE A 16 1.940 9.363 -2.280 1.00 74.44 C ATOM 266 CG PHE A 16 1.592 8.316 -3.341 1.00 4.32 C ATOM 267 CD1 PHE A 16 0.402 7.600 -3.274 1.00 74.32 C ATOM 268 CD2 PHE A 16 2.466 8.037 -4.394 1.00 34.13 C ATOM 269 CE1 PHE A 16 0.094 6.640 -4.220 1.00 23.00 C ATOM 270 CE2 PHE A 16 2.158 7.079 -5.340 1.00 14.34 C ATOM 271 CZ PHE A 16 0.972 6.380 -5.255 1.00 32.31 C ATOM 0 HA PHE A 16 0.050 10.393 -2.050 1.00 43.12 H new ATOM 0 HB2 PHE A 16 2.985 9.645 -2.406 1.00 74.44 H new ATOM 0 HB3 PHE A 16 1.851 8.900 -1.297 1.00 74.44 H new ATOM 0 HD1 PHE A 16 -0.292 7.797 -2.471 1.00 74.32 H new ATOM 0 HD2 PHE A 16 3.397 8.579 -4.470 1.00 34.13 H new ATOM 0 HE1 PHE A 16 -0.834 6.092 -4.150 1.00 23.00 H new ATOM 0 HE2 PHE A 16 2.847 6.877 -6.147 1.00 14.34 H new ATOM 0 HZ PHE A 16 0.730 5.632 -5.995 1.00 32.31 H new ATOM 281 N THR A 17 0.889 11.861 -0.145 1.00 30.33 N ATOM 282 CA THR A 17 1.355 12.704 0.979 1.00 34.00 C ATOM 283 C THR A 17 2.327 11.915 1.888 1.00 44.34 C ATOM 284 O THR A 17 2.534 10.711 1.695 1.00 22.33 O ATOM 285 CB THR A 17 0.166 13.250 1.849 1.00 21.21 C ATOM 286 OG1 THR A 17 -0.416 12.186 2.628 1.00 70.44 O ATOM 287 CG2 THR A 17 -0.928 13.907 0.982 1.00 51.35 C ATOM 0 H THR A 17 -0.041 11.466 -0.010 1.00 30.33 H new ATOM 0 HA THR A 17 1.871 13.555 0.535 1.00 34.00 H new ATOM 0 HB THR A 17 0.577 14.011 2.512 1.00 21.21 H new ATOM 0 HG1 THR A 17 -1.367 12.370 2.774 1.00 70.44 H new ATOM 0 HG21 THR A 17 -1.731 14.271 1.623 1.00 51.35 H new ATOM 0 HG22 THR A 17 -0.500 14.742 0.427 1.00 51.35 H new ATOM 0 HG23 THR A 17 -1.327 13.173 0.282 1.00 51.35 H new ATOM 295 N SER A 18 2.917 12.603 2.884 1.00 23.54 N ATOM 296 CA SER A 18 3.823 11.965 3.868 1.00 1.31 C ATOM 297 C SER A 18 3.092 10.883 4.709 1.00 54.41 C ATOM 298 O SER A 18 3.672 9.837 5.016 1.00 62.42 O ATOM 299 CB SER A 18 4.452 13.037 4.786 1.00 32.25 C ATOM 300 OG SER A 18 5.207 13.977 4.029 1.00 4.21 O ATOM 0 H SER A 18 2.784 13.603 3.032 1.00 23.54 H new ATOM 0 HA SER A 18 4.616 11.463 3.314 1.00 1.31 H new ATOM 0 HB2 SER A 18 3.667 13.555 5.337 1.00 32.25 H new ATOM 0 HB3 SER A 18 5.096 12.557 5.523 1.00 32.25 H new ATOM 0 HG SER A 18 5.594 14.646 4.631 1.00 4.21 H new ATOM 306 N TYR A 19 1.816 11.147 5.067 1.00 12.44 N ATOM 307 CA TYR A 19 0.944 10.163 5.762 1.00 23.42 C ATOM 308 C TYR A 19 0.623 8.947 4.855 1.00 14.22 C ATOM 309 O TYR A 19 0.709 7.801 5.303 1.00 52.14 O ATOM 310 CB TYR A 19 -0.372 10.842 6.240 1.00 71.21 C ATOM 311 CG TYR A 19 -1.432 9.873 6.824 1.00 22.53 C ATOM 312 CD1 TYR A 19 -1.282 9.305 8.098 1.00 14.13 C ATOM 313 CD2 TYR A 19 -2.574 9.513 6.090 1.00 71.23 C ATOM 314 CE1 TYR A 19 -2.227 8.426 8.613 1.00 52.30 C ATOM 315 CE2 TYR A 19 -3.516 8.635 6.603 1.00 55.35 C ATOM 316 CZ TYR A 19 -3.343 8.096 7.862 1.00 73.21 C ATOM 317 OH TYR A 19 -4.282 7.217 8.367 1.00 41.51 O ATOM 0 H TYR A 19 1.360 12.041 4.886 1.00 12.44 H new ATOM 0 HA TYR A 19 1.489 9.797 6.632 1.00 23.42 H new ATOM 0 HB2 TYR A 19 -0.125 11.586 6.997 1.00 71.21 H new ATOM 0 HB3 TYR A 19 -0.814 11.377 5.399 1.00 71.21 H new ATOM 0 HD1 TYR A 19 -0.415 9.556 8.690 1.00 14.13 H new ATOM 0 HD2 TYR A 19 -2.721 9.929 5.104 1.00 71.23 H new ATOM 0 HE1 TYR A 19 -2.092 8.001 9.597 1.00 52.30 H new ATOM 0 HE2 TYR A 19 -4.385 8.373 6.018 1.00 55.35 H new ATOM 0 HH TYR A 19 -5.177 7.607 8.277 1.00 41.51 H new ATOM 327 N GLN A 20 0.234 9.216 3.589 1.00 33.52 N ATOM 328 CA GLN A 20 -0.148 8.152 2.622 1.00 53.53 C ATOM 329 C GLN A 20 1.026 7.181 2.350 1.00 4.44 C ATOM 330 O GLN A 20 0.859 5.972 2.451 1.00 45.53 O ATOM 331 CB GLN A 20 -0.664 8.767 1.296 1.00 20.44 C ATOM 332 CG GLN A 20 -1.931 9.641 1.448 1.00 24.41 C ATOM 333 CD GLN A 20 -2.427 10.237 0.127 1.00 54.23 C ATOM 334 OE1 GLN A 20 -1.666 10.440 -0.796 1.00 43.43 O ATOM 335 NE2 GLN A 20 -3.693 10.578 0.043 1.00 30.32 N ATOM 0 H GLN A 20 0.175 10.161 3.209 1.00 33.52 H new ATOM 0 HA GLN A 20 -0.957 7.578 3.074 1.00 53.53 H new ATOM 0 HB2 GLN A 20 0.129 9.372 0.857 1.00 20.44 H new ATOM 0 HB3 GLN A 20 -0.876 7.961 0.594 1.00 20.44 H new ATOM 0 HG2 GLN A 20 -2.727 9.039 1.887 1.00 24.41 H new ATOM 0 HG3 GLN A 20 -1.722 10.451 2.147 1.00 24.41 H new ATOM 0 HE21 GLN A 20 -4.322 10.401 0.827 1.00 30.32 H new ATOM 0 HE22 GLN A 20 -4.047 11.019 -0.806 1.00 30.32 H new ATOM 344 N LEU A 21 2.218 7.739 2.045 1.00 11.44 N ATOM 345 CA LEU A 21 3.459 6.944 1.840 1.00 71.13 C ATOM 346 C LEU A 21 3.848 6.130 3.089 1.00 43.05 C ATOM 347 O LEU A 21 4.332 5.002 2.958 1.00 4.12 O ATOM 348 CB LEU A 21 4.649 7.858 1.409 1.00 13.31 C ATOM 349 CG LEU A 21 4.602 8.373 -0.059 1.00 51.51 C ATOM 350 CD1 LEU A 21 5.783 9.309 -0.367 1.00 0.11 C ATOM 351 CD2 LEU A 21 4.553 7.192 -1.054 1.00 61.23 C ATOM 0 H LEU A 21 2.352 8.744 1.934 1.00 11.44 H new ATOM 0 HA LEU A 21 3.243 6.238 1.038 1.00 71.13 H new ATOM 0 HB2 LEU A 21 4.683 8.719 2.077 1.00 13.31 H new ATOM 0 HB3 LEU A 21 5.578 7.306 1.552 1.00 13.31 H new ATOM 0 HG LEU A 21 3.687 8.954 -0.177 1.00 51.51 H new ATOM 0 HD11 LEU A 21 5.718 9.649 -1.401 1.00 0.11 H new ATOM 0 HD12 LEU A 21 5.749 10.170 0.301 1.00 0.11 H new ATOM 0 HD13 LEU A 21 6.720 8.772 -0.220 1.00 0.11 H new ATOM 0 HD21 LEU A 21 4.521 7.576 -2.074 1.00 61.23 H new ATOM 0 HD22 LEU A 21 5.441 6.573 -0.928 1.00 61.23 H new ATOM 0 HD23 LEU A 21 3.663 6.593 -0.864 1.00 61.23 H new ATOM 363 N GLU A 22 3.648 6.713 4.293 1.00 21.32 N ATOM 364 CA GLU A 22 3.928 6.036 5.559 1.00 50.32 C ATOM 365 C GLU A 22 3.031 4.791 5.722 1.00 74.11 C ATOM 366 O GLU A 22 3.533 3.709 5.979 1.00 12.30 O ATOM 367 CB GLU A 22 3.712 7.005 6.745 1.00 44.14 C ATOM 368 CG GLU A 22 4.061 6.392 8.105 1.00 51.00 C ATOM 369 CD GLU A 22 3.818 7.336 9.296 1.00 64.12 C ATOM 370 OE1 GLU A 22 4.633 8.257 9.515 1.00 63.33 O ATOM 371 OE2 GLU A 22 2.821 7.160 10.026 1.00 33.41 O ATOM 0 H GLU A 22 3.289 7.662 4.403 1.00 21.32 H new ATOM 0 HA GLU A 22 4.969 5.714 5.551 1.00 50.32 H new ATOM 0 HB2 GLU A 22 4.319 7.897 6.591 1.00 44.14 H new ATOM 0 HB3 GLU A 22 2.671 7.326 6.757 1.00 44.14 H new ATOM 0 HG2 GLU A 22 3.472 5.486 8.246 1.00 51.00 H new ATOM 0 HG3 GLU A 22 5.109 6.093 8.099 1.00 51.00 H new ATOM 378 N GLU A 23 1.712 4.973 5.543 1.00 65.20 N ATOM 379 CA GLU A 23 0.698 3.891 5.646 1.00 63.23 C ATOM 380 C GLU A 23 0.963 2.738 4.640 1.00 52.51 C ATOM 381 O GLU A 23 0.879 1.558 5.003 1.00 22.34 O ATOM 382 CB GLU A 23 -0.717 4.485 5.429 1.00 74.44 C ATOM 383 CG GLU A 23 -1.271 5.324 6.600 1.00 44.21 C ATOM 384 CD GLU A 23 -1.575 4.491 7.863 1.00 73.33 C ATOM 385 OE1 GLU A 23 -2.303 3.470 7.757 1.00 62.35 O ATOM 386 OE2 GLU A 23 -1.117 4.857 8.968 1.00 35.10 O ATOM 0 H GLU A 23 1.308 5.882 5.320 1.00 65.20 H new ATOM 0 HA GLU A 23 0.768 3.461 6.645 1.00 63.23 H new ATOM 0 HB2 GLU A 23 -0.697 5.109 4.535 1.00 74.44 H new ATOM 0 HB3 GLU A 23 -1.409 3.667 5.231 1.00 74.44 H new ATOM 0 HG2 GLU A 23 -0.550 6.102 6.852 1.00 44.21 H new ATOM 0 HG3 GLU A 23 -2.183 5.826 6.277 1.00 44.21 H new ATOM 393 N LEU A 24 1.266 3.108 3.379 1.00 23.12 N ATOM 394 CA LEU A 24 1.657 2.152 2.309 1.00 10.32 C ATOM 395 C LEU A 24 2.889 1.309 2.751 1.00 51.53 C ATOM 396 O LEU A 24 2.900 0.081 2.632 1.00 0.44 O ATOM 397 CB LEU A 24 1.965 2.937 0.999 1.00 43.42 C ATOM 398 CG LEU A 24 0.755 3.662 0.317 1.00 30.31 C ATOM 399 CD1 LEU A 24 1.220 4.640 -0.784 1.00 70.30 C ATOM 400 CD2 LEU A 24 -0.261 2.647 -0.243 1.00 45.51 C ATOM 0 H LEU A 24 1.248 4.079 3.068 1.00 23.12 H new ATOM 0 HA LEU A 24 0.832 1.464 2.124 1.00 10.32 H new ATOM 0 HB2 LEU A 24 2.729 3.683 1.220 1.00 43.42 H new ATOM 0 HB3 LEU A 24 2.396 2.242 0.278 1.00 43.42 H new ATOM 0 HG LEU A 24 0.256 4.249 1.088 1.00 30.31 H new ATOM 0 HD11 LEU A 24 0.352 5.123 -1.232 1.00 70.30 H new ATOM 0 HD12 LEU A 24 1.871 5.397 -0.347 1.00 70.30 H new ATOM 0 HD13 LEU A 24 1.767 4.091 -1.551 1.00 70.30 H new ATOM 0 HD21 LEU A 24 -1.089 3.181 -0.710 1.00 45.51 H new ATOM 0 HD22 LEU A 24 0.227 2.015 -0.984 1.00 45.51 H new ATOM 0 HD23 LEU A 24 -0.641 2.027 0.569 1.00 45.51 H new ATOM 412 N GLU A 25 3.909 2.010 3.288 1.00 71.40 N ATOM 413 CA GLU A 25 5.130 1.389 3.864 1.00 25.34 C ATOM 414 C GLU A 25 4.801 0.423 5.030 1.00 3.43 C ATOM 415 O GLU A 25 5.313 -0.685 5.057 1.00 3.23 O ATOM 416 CB GLU A 25 6.120 2.495 4.341 1.00 15.54 C ATOM 417 CG GLU A 25 7.014 3.110 3.241 1.00 60.23 C ATOM 418 CD GLU A 25 8.170 2.188 2.804 1.00 40.25 C ATOM 419 OE1 GLU A 25 8.969 1.776 3.680 1.00 70.23 O ATOM 420 OE2 GLU A 25 8.305 1.888 1.599 1.00 73.23 O ATOM 0 H GLU A 25 3.913 3.029 3.337 1.00 71.40 H new ATOM 0 HA GLU A 25 5.598 0.798 3.077 1.00 25.34 H new ATOM 0 HB2 GLU A 25 5.545 3.296 4.807 1.00 15.54 H new ATOM 0 HB3 GLU A 25 6.763 2.073 5.113 1.00 15.54 H new ATOM 0 HG2 GLU A 25 6.399 3.345 2.373 1.00 60.23 H new ATOM 0 HG3 GLU A 25 7.427 4.051 3.603 1.00 60.23 H new ATOM 427 N LYS A 26 3.926 0.859 5.964 1.00 2.20 N ATOM 428 CA LYS A 26 3.537 0.078 7.177 1.00 20.51 C ATOM 429 C LYS A 26 2.987 -1.319 6.809 1.00 51.42 C ATOM 430 O LYS A 26 3.394 -2.338 7.391 1.00 65.24 O ATOM 431 CB LYS A 26 2.471 0.862 7.992 1.00 53.13 C ATOM 432 CG LYS A 26 2.981 2.168 8.637 1.00 14.24 C ATOM 433 CD LYS A 26 1.841 3.056 9.192 1.00 74.22 C ATOM 434 CE LYS A 26 1.029 2.378 10.308 1.00 40.04 C ATOM 435 NZ LYS A 26 1.865 2.066 11.493 1.00 64.12 N ATOM 0 H LYS A 26 3.463 1.766 5.904 1.00 2.20 H new ATOM 0 HA LYS A 26 4.434 -0.064 7.780 1.00 20.51 H new ATOM 0 HB2 LYS A 26 1.635 1.100 7.335 1.00 53.13 H new ATOM 0 HB3 LYS A 26 2.084 0.212 8.777 1.00 53.13 H new ATOM 0 HG2 LYS A 26 3.669 1.922 9.446 1.00 14.24 H new ATOM 0 HG3 LYS A 26 3.548 2.734 7.898 1.00 14.24 H new ATOM 0 HD2 LYS A 26 2.266 3.984 9.574 1.00 74.22 H new ATOM 0 HD3 LYS A 26 1.170 3.325 8.376 1.00 74.22 H new ATOM 0 HE2 LYS A 26 0.207 3.030 10.605 1.00 40.04 H new ATOM 0 HE3 LYS A 26 0.585 1.459 9.926 1.00 40.04 H new ATOM 0 HZ1 LYS A 26 1.263 1.688 12.253 1.00 64.12 H new ATOM 0 HZ2 LYS A 26 2.582 1.359 11.235 1.00 64.12 H new ATOM 0 HZ3 LYS A 26 2.336 2.932 11.823 1.00 64.12 H new ATOM 449 N VAL A 27 2.073 -1.340 5.824 1.00 45.13 N ATOM 450 CA VAL A 27 1.476 -2.586 5.308 1.00 30.00 C ATOM 451 C VAL A 27 2.545 -3.452 4.592 1.00 44.25 C ATOM 452 O VAL A 27 2.535 -4.671 4.729 1.00 53.41 O ATOM 453 CB VAL A 27 0.261 -2.279 4.353 1.00 72.34 C ATOM 454 CG1 VAL A 27 -0.363 -3.573 3.768 1.00 74.21 C ATOM 455 CG2 VAL A 27 -0.813 -1.437 5.093 1.00 0.35 C ATOM 0 H VAL A 27 1.728 -0.498 5.364 1.00 45.13 H new ATOM 0 HA VAL A 27 1.095 -3.155 6.156 1.00 30.00 H new ATOM 0 HB VAL A 27 0.645 -1.700 3.513 1.00 72.34 H new ATOM 0 HG11 VAL A 27 -1.197 -3.312 3.116 1.00 74.21 H new ATOM 0 HG12 VAL A 27 0.390 -4.114 3.195 1.00 74.21 H new ATOM 0 HG13 VAL A 27 -0.722 -4.204 4.581 1.00 74.21 H new ATOM 0 HG21 VAL A 27 -1.645 -1.234 4.418 1.00 0.35 H new ATOM 0 HG22 VAL A 27 -1.175 -1.990 5.960 1.00 0.35 H new ATOM 0 HG23 VAL A 27 -0.374 -0.495 5.421 1.00 0.35 H new ATOM 465 N PHE A 28 3.495 -2.802 3.876 1.00 3.14 N ATOM 466 CA PHE A 28 4.594 -3.512 3.170 1.00 54.31 C ATOM 467 C PHE A 28 5.599 -4.167 4.156 1.00 14.42 C ATOM 468 O PHE A 28 6.107 -5.262 3.882 1.00 33.31 O ATOM 469 CB PHE A 28 5.350 -2.561 2.198 1.00 51.35 C ATOM 470 CG PHE A 28 6.407 -3.270 1.340 1.00 73.31 C ATOM 471 CD1 PHE A 28 6.024 -4.080 0.266 1.00 11.13 C ATOM 472 CD2 PHE A 28 7.773 -3.152 1.618 1.00 13.54 C ATOM 473 CE1 PHE A 28 6.970 -4.741 -0.499 1.00 13.45 C ATOM 474 CE2 PHE A 28 8.716 -3.812 0.846 1.00 1.13 C ATOM 475 CZ PHE A 28 8.314 -4.609 -0.210 1.00 51.31 C ATOM 0 H PHE A 28 3.524 -1.788 3.771 1.00 3.14 H new ATOM 0 HA PHE A 28 4.124 -4.307 2.591 1.00 54.31 H new ATOM 0 HB2 PHE A 28 4.627 -2.077 1.542 1.00 51.35 H new ATOM 0 HB3 PHE A 28 5.833 -1.773 2.776 1.00 51.35 H new ATOM 0 HD1 PHE A 28 4.976 -4.191 0.030 1.00 11.13 H new ATOM 0 HD2 PHE A 28 8.097 -2.538 2.445 1.00 13.54 H new ATOM 0 HE1 PHE A 28 6.656 -5.362 -1.325 1.00 13.45 H new ATOM 0 HE2 PHE A 28 9.767 -3.704 1.070 1.00 1.13 H new ATOM 0 HZ PHE A 28 9.049 -5.127 -0.808 1.00 51.31 H new ATOM 485 N GLN A 29 5.896 -3.490 5.288 1.00 0.45 N ATOM 486 CA GLN A 29 6.887 -3.993 6.276 1.00 64.30 C ATOM 487 C GLN A 29 6.382 -5.297 6.930 1.00 53.01 C ATOM 488 O GLN A 29 7.127 -6.273 7.058 1.00 21.23 O ATOM 489 CB GLN A 29 7.191 -2.941 7.391 1.00 15.20 C ATOM 490 CG GLN A 29 7.629 -1.533 6.913 1.00 61.32 C ATOM 491 CD GLN A 29 8.739 -1.539 5.857 1.00 72.43 C ATOM 492 OE1 GLN A 29 9.924 -1.550 6.177 1.00 73.51 O ATOM 493 NE2 GLN A 29 8.364 -1.493 4.588 1.00 25.44 N ATOM 0 H GLN A 29 5.469 -2.599 5.542 1.00 0.45 H new ATOM 0 HA GLN A 29 7.810 -4.186 5.730 1.00 64.30 H new ATOM 0 HB2 GLN A 29 6.299 -2.830 8.007 1.00 15.20 H new ATOM 0 HB3 GLN A 29 7.975 -3.342 8.034 1.00 15.20 H new ATOM 0 HG2 GLN A 29 6.761 -1.014 6.507 1.00 61.32 H new ATOM 0 HG3 GLN A 29 7.968 -0.959 7.775 1.00 61.32 H new ATOM 0 HE21 GLN A 29 7.372 -1.485 4.349 1.00 25.44 H new ATOM 0 HE22 GLN A 29 9.067 -1.466 3.849 1.00 25.44 H new ATOM 502 N LYS A 30 5.094 -5.290 7.317 1.00 1.24 N ATOM 503 CA LYS A 30 4.450 -6.415 8.022 1.00 64.00 C ATOM 504 C LYS A 30 4.083 -7.572 7.048 1.00 22.40 C ATOM 505 O LYS A 30 4.295 -8.749 7.365 1.00 62.31 O ATOM 506 CB LYS A 30 3.215 -5.879 8.791 1.00 11.32 C ATOM 507 CG LYS A 30 2.557 -6.895 9.755 1.00 3.14 C ATOM 508 CD LYS A 30 1.543 -6.238 10.729 1.00 34.41 C ATOM 509 CE LYS A 30 2.213 -5.256 11.717 1.00 1.44 C ATOM 510 NZ LYS A 30 1.237 -4.639 12.647 1.00 0.02 N ATOM 0 H LYS A 30 4.468 -4.502 7.150 1.00 1.24 H new ATOM 0 HA LYS A 30 5.152 -6.844 8.737 1.00 64.00 H new ATOM 0 HB2 LYS A 30 3.514 -5.000 9.362 1.00 11.32 H new ATOM 0 HB3 LYS A 30 2.469 -5.551 8.067 1.00 11.32 H new ATOM 0 HG2 LYS A 30 2.048 -7.663 9.173 1.00 3.14 H new ATOM 0 HG3 LYS A 30 3.334 -7.396 10.332 1.00 3.14 H new ATOM 0 HD2 LYS A 30 0.785 -5.707 10.153 1.00 34.41 H new ATOM 0 HD3 LYS A 30 1.028 -7.017 11.291 1.00 34.41 H new ATOM 0 HE2 LYS A 30 2.974 -5.785 12.291 1.00 1.44 H new ATOM 0 HE3 LYS A 30 2.723 -4.472 11.157 1.00 1.44 H new ATOM 0 HZ1 LYS A 30 1.733 -3.989 13.290 1.00 0.02 H new ATOM 0 HZ2 LYS A 30 0.525 -4.112 12.103 1.00 0.02 H new ATOM 0 HZ3 LYS A 30 0.768 -5.383 13.202 1.00 0.02 H new ATOM 524 N THR A 31 3.540 -7.223 5.863 1.00 25.14 N ATOM 525 CA THR A 31 3.327 -8.188 4.746 1.00 44.34 C ATOM 526 C THR A 31 3.834 -7.599 3.407 1.00 42.43 C ATOM 527 O THR A 31 3.359 -6.565 2.937 1.00 22.11 O ATOM 528 CB THR A 31 1.826 -8.651 4.597 1.00 52.55 C ATOM 529 OG1 THR A 31 1.692 -9.529 3.455 1.00 14.21 O ATOM 530 CG2 THR A 31 0.830 -7.476 4.462 1.00 55.43 C ATOM 0 H THR A 31 3.236 -6.273 5.647 1.00 25.14 H new ATOM 0 HA THR A 31 3.908 -9.075 5.000 1.00 44.34 H new ATOM 0 HB THR A 31 1.573 -9.177 5.518 1.00 52.55 H new ATOM 0 HG1 THR A 31 1.103 -9.114 2.791 1.00 14.21 H new ATOM 0 HG21 THR A 31 -0.183 -7.867 4.363 1.00 55.43 H new ATOM 0 HG22 THR A 31 0.890 -6.844 5.348 1.00 55.43 H new ATOM 0 HG23 THR A 31 1.079 -6.887 3.579 1.00 55.43 H new ATOM 538 N HIS A 32 4.804 -8.285 2.780 1.00 53.13 N ATOM 539 CA HIS A 32 5.397 -7.852 1.488 1.00 41.24 C ATOM 540 C HIS A 32 4.479 -8.191 0.277 1.00 34.11 C ATOM 541 O HIS A 32 4.847 -7.954 -0.876 1.00 0.34 O ATOM 542 CB HIS A 32 6.796 -8.489 1.316 1.00 44.12 C ATOM 543 CG HIS A 32 7.753 -8.181 2.442 1.00 22.03 C ATOM 544 ND1 HIS A 32 8.088 -9.096 3.419 1.00 23.41 N ATOM 545 CD2 HIS A 32 8.434 -7.050 2.750 1.00 55.02 C ATOM 546 CE1 HIS A 32 8.922 -8.543 4.274 1.00 65.34 C ATOM 547 NE2 HIS A 32 9.153 -7.305 3.893 1.00 51.00 N ATOM 0 H HIS A 32 5.202 -9.150 3.145 1.00 53.13 H new ATOM 0 HA HIS A 32 5.496 -6.767 1.511 1.00 41.24 H new ATOM 0 HB2 HIS A 32 6.684 -9.570 1.233 1.00 44.12 H new ATOM 0 HB3 HIS A 32 7.230 -8.141 0.379 1.00 44.12 H new ATOM 0 HD2 HIS A 32 8.415 -6.121 2.199 1.00 55.02 H new ATOM 0 HE1 HIS A 32 9.346 -9.025 5.143 1.00 65.34 H new ATOM 0 HE2 HIS A 32 9.766 -6.643 4.368 1.00 51.00 H new ATOM 556 N TYR A 33 3.281 -8.733 0.567 1.00 14.42 N ATOM 557 CA TYR A 33 2.255 -9.087 -0.434 1.00 44.33 C ATOM 558 C TYR A 33 0.832 -8.778 0.139 1.00 61.21 C ATOM 559 O TYR A 33 0.215 -9.625 0.788 1.00 50.21 O ATOM 560 CB TYR A 33 2.420 -10.587 -0.872 1.00 43.32 C ATOM 561 CG TYR A 33 2.442 -11.618 0.285 1.00 63.31 C ATOM 562 CD1 TYR A 33 3.567 -11.762 1.104 1.00 21.23 C ATOM 563 CD2 TYR A 33 1.336 -12.434 0.563 1.00 64.32 C ATOM 564 CE1 TYR A 33 3.591 -12.668 2.148 1.00 44.23 C ATOM 565 CE2 TYR A 33 1.355 -13.341 1.610 1.00 44.41 C ATOM 566 CZ TYR A 33 2.486 -13.457 2.398 1.00 3.15 C ATOM 567 OH TYR A 33 2.510 -14.355 3.453 1.00 21.03 O ATOM 0 H TYR A 33 2.993 -8.942 1.523 1.00 14.42 H new ATOM 0 HA TYR A 33 2.383 -8.481 -1.331 1.00 44.33 H new ATOM 0 HB2 TYR A 33 1.604 -10.842 -1.548 1.00 43.32 H new ATOM 0 HB3 TYR A 33 3.346 -10.683 -1.439 1.00 43.32 H new ATOM 0 HD1 TYR A 33 4.437 -11.151 0.916 1.00 21.23 H new ATOM 0 HD2 TYR A 33 0.452 -12.354 -0.052 1.00 64.32 H new ATOM 0 HE1 TYR A 33 4.472 -12.758 2.766 1.00 44.23 H new ATOM 0 HE2 TYR A 33 0.490 -13.955 1.810 1.00 44.41 H new ATOM 0 HH TYR A 33 1.656 -14.833 3.495 1.00 21.03 H new ATOM 577 N PRO A 34 0.302 -7.526 -0.037 1.00 42.24 N ATOM 578 CA PRO A 34 -1.032 -7.143 0.507 1.00 61.23 C ATOM 579 C PRO A 34 -2.225 -7.724 -0.311 1.00 70.41 C ATOM 580 O PRO A 34 -2.288 -7.581 -1.544 1.00 44.25 O ATOM 581 CB PRO A 34 -0.997 -5.598 0.434 1.00 33.02 C ATOM 582 CG PRO A 34 -0.127 -5.313 -0.755 1.00 74.34 C ATOM 583 CD PRO A 34 0.954 -6.385 -0.743 1.00 20.42 C ATOM 0 HA PRO A 34 -1.195 -7.538 1.510 1.00 61.23 H new ATOM 0 HB2 PRO A 34 -1.996 -5.181 0.307 1.00 33.02 H new ATOM 0 HB3 PRO A 34 -0.584 -5.164 1.345 1.00 33.02 H new ATOM 0 HG2 PRO A 34 -0.704 -5.349 -1.679 1.00 74.34 H new ATOM 0 HG3 PRO A 34 0.310 -4.316 -0.690 1.00 74.34 H new ATOM 0 HD2 PRO A 34 1.259 -6.659 -1.753 1.00 20.42 H new ATOM 0 HD3 PRO A 34 1.849 -6.047 -0.220 1.00 20.42 H new ATOM 591 N ASP A 35 -3.169 -8.379 0.390 1.00 11.33 N ATOM 592 CA ASP A 35 -4.402 -8.928 -0.222 1.00 63.12 C ATOM 593 C ASP A 35 -5.459 -7.818 -0.464 1.00 71.54 C ATOM 594 O ASP A 35 -5.169 -6.623 -0.303 1.00 40.44 O ATOM 595 CB ASP A 35 -4.970 -10.055 0.683 1.00 15.23 C ATOM 596 CG ASP A 35 -5.432 -9.559 2.065 1.00 71.12 C ATOM 597 OD1 ASP A 35 -4.575 -9.302 2.932 1.00 42.31 O ATOM 598 OD2 ASP A 35 -6.651 -9.414 2.286 1.00 0.13 O ATOM 0 H ASP A 35 -3.103 -8.544 1.394 1.00 11.33 H new ATOM 0 HA ASP A 35 -4.152 -9.346 -1.197 1.00 63.12 H new ATOM 0 HB2 ASP A 35 -5.811 -10.528 0.176 1.00 15.23 H new ATOM 0 HB3 ASP A 35 -4.207 -10.821 0.817 1.00 15.23 H new ATOM 603 N VAL A 36 -6.684 -8.230 -0.848 1.00 15.52 N ATOM 604 CA VAL A 36 -7.816 -7.303 -1.050 1.00 51.03 C ATOM 605 C VAL A 36 -8.110 -6.471 0.226 1.00 12.44 C ATOM 606 O VAL A 36 -8.076 -5.246 0.181 1.00 70.51 O ATOM 607 CB VAL A 36 -9.123 -8.055 -1.537 1.00 54.43 C ATOM 608 CG1 VAL A 36 -9.565 -9.180 -0.561 1.00 53.14 C ATOM 609 CG2 VAL A 36 -10.279 -7.051 -1.795 1.00 23.15 C ATOM 0 H VAL A 36 -6.916 -9.207 -1.026 1.00 15.52 H new ATOM 0 HA VAL A 36 -7.515 -6.616 -1.841 1.00 51.03 H new ATOM 0 HB VAL A 36 -8.873 -8.542 -2.480 1.00 54.43 H new ATOM 0 HG11 VAL A 36 -10.465 -9.661 -0.944 1.00 53.14 H new ATOM 0 HG12 VAL A 36 -8.768 -9.919 -0.472 1.00 53.14 H new ATOM 0 HG13 VAL A 36 -9.772 -8.751 0.419 1.00 53.14 H new ATOM 0 HG21 VAL A 36 -11.164 -7.593 -2.128 1.00 23.15 H new ATOM 0 HG22 VAL A 36 -10.507 -6.515 -0.874 1.00 23.15 H new ATOM 0 HG23 VAL A 36 -9.978 -6.340 -2.564 1.00 23.15 H new ATOM 619 N TYR A 37 -8.300 -7.160 1.366 1.00 74.02 N ATOM 620 CA TYR A 37 -8.741 -6.544 2.639 1.00 43.22 C ATOM 621 C TYR A 37 -7.631 -5.673 3.261 1.00 4.31 C ATOM 622 O TYR A 37 -7.918 -4.675 3.933 1.00 13.22 O ATOM 623 CB TYR A 37 -9.202 -7.655 3.614 1.00 21.02 C ATOM 624 CG TYR A 37 -9.868 -7.154 4.901 1.00 42.31 C ATOM 625 CD1 TYR A 37 -11.107 -6.516 4.855 1.00 63.11 C ATOM 626 CD2 TYR A 37 -9.270 -7.325 6.156 1.00 0.44 C ATOM 627 CE1 TYR A 37 -11.726 -6.069 6.009 1.00 74.43 C ATOM 628 CE2 TYR A 37 -9.889 -6.886 7.312 1.00 70.01 C ATOM 629 CZ TYR A 37 -11.113 -6.257 7.235 1.00 55.43 C ATOM 630 OH TYR A 37 -11.732 -5.818 8.390 1.00 52.41 O ATOM 0 H TYR A 37 -8.152 -8.167 1.434 1.00 74.02 H new ATOM 0 HA TYR A 37 -9.581 -5.880 2.436 1.00 43.22 H new ATOM 0 HB2 TYR A 37 -9.901 -8.308 3.092 1.00 21.02 H new ATOM 0 HB3 TYR A 37 -8.338 -8.263 3.883 1.00 21.02 H new ATOM 0 HD1 TYR A 37 -11.592 -6.368 3.902 1.00 63.11 H new ATOM 0 HD2 TYR A 37 -8.307 -7.809 6.222 1.00 0.44 H new ATOM 0 HE1 TYR A 37 -12.685 -5.575 5.953 1.00 74.43 H new ATOM 0 HE2 TYR A 37 -9.415 -7.035 8.271 1.00 70.01 H new ATOM 0 HH TYR A 37 -11.169 -6.029 9.164 1.00 52.41 H new ATOM 640 N ALA A 38 -6.366 -6.059 3.023 1.00 74.33 N ATOM 641 CA ALA A 38 -5.200 -5.237 3.405 1.00 51.03 C ATOM 642 C ALA A 38 -5.223 -3.861 2.699 1.00 52.20 C ATOM 643 O ALA A 38 -4.928 -2.834 3.311 1.00 45.55 O ATOM 644 CB ALA A 38 -3.893 -5.977 3.094 1.00 30.23 C ATOM 0 H ALA A 38 -6.122 -6.938 2.566 1.00 74.33 H new ATOM 0 HA ALA A 38 -5.256 -5.062 4.479 1.00 51.03 H new ATOM 0 HB1 ALA A 38 -3.045 -5.355 3.382 1.00 30.23 H new ATOM 0 HB2 ALA A 38 -3.863 -6.913 3.652 1.00 30.23 H new ATOM 0 HB3 ALA A 38 -3.840 -6.189 2.026 1.00 30.23 H new ATOM 650 N ARG A 39 -5.600 -3.863 1.408 1.00 73.11 N ATOM 651 CA ARG A 39 -5.734 -2.634 0.598 1.00 32.35 C ATOM 652 C ARG A 39 -7.100 -1.931 0.817 1.00 14.03 C ATOM 653 O ARG A 39 -7.224 -0.750 0.509 1.00 24.45 O ATOM 654 CB ARG A 39 -5.528 -2.965 -0.899 1.00 1.43 C ATOM 655 CG ARG A 39 -4.133 -3.544 -1.225 1.00 33.44 C ATOM 656 CD ARG A 39 -3.949 -3.846 -2.721 1.00 71.10 C ATOM 657 NE ARG A 39 -4.968 -4.791 -3.212 1.00 11.25 N ATOM 658 CZ ARG A 39 -4.757 -5.801 -4.018 1.00 31.42 C ATOM 659 NH1 ARG A 39 -3.567 -6.080 -4.466 1.00 70.30 N ATOM 660 NH2 ARG A 39 -5.756 -6.535 -4.368 1.00 54.54 N ATOM 0 H ARG A 39 -5.821 -4.716 0.894 1.00 73.11 H new ATOM 0 HA ARG A 39 -4.962 -1.937 0.926 1.00 32.35 H new ATOM 0 HB2 ARG A 39 -6.289 -3.680 -1.211 1.00 1.43 H new ATOM 0 HB3 ARG A 39 -5.681 -2.059 -1.486 1.00 1.43 H new ATOM 0 HG2 ARG A 39 -3.367 -2.837 -0.905 1.00 33.44 H new ATOM 0 HG3 ARG A 39 -3.982 -4.459 -0.653 1.00 33.44 H new ATOM 0 HD2 ARG A 39 -4.008 -2.918 -3.290 1.00 71.10 H new ATOM 0 HD3 ARG A 39 -2.955 -4.261 -2.890 1.00 71.10 H new ATOM 0 HE ARG A 39 -5.926 -4.645 -2.895 1.00 11.25 H new ATOM 0 HH11 ARG A 39 -2.771 -5.506 -4.190 1.00 70.30 H new ATOM 0 HH12 ARG A 39 -3.431 -6.873 -5.093 1.00 70.30 H new ATOM 0 HH21 ARG A 39 -6.691 -6.325 -4.018 1.00 54.54 H new ATOM 0 HH22 ARG A 39 -5.612 -7.326 -4.995 1.00 54.54 H new ATOM 674 N GLU A 40 -8.122 -2.661 1.329 1.00 31.31 N ATOM 675 CA GLU A 40 -9.436 -2.053 1.687 1.00 3.22 C ATOM 676 C GLU A 40 -9.277 -1.059 2.854 1.00 55.13 C ATOM 677 O GLU A 40 -9.611 0.121 2.725 1.00 32.02 O ATOM 678 CB GLU A 40 -10.492 -3.132 2.067 1.00 40.12 C ATOM 679 CG GLU A 40 -10.916 -4.072 0.923 1.00 14.11 C ATOM 680 CD GLU A 40 -11.482 -3.340 -0.304 1.00 31.13 C ATOM 681 OE1 GLU A 40 -12.661 -2.922 -0.258 1.00 33.21 O ATOM 682 OE2 GLU A 40 -10.764 -3.202 -1.322 1.00 35.34 O ATOM 0 H GLU A 40 -8.066 -3.664 1.504 1.00 31.31 H new ATOM 0 HA GLU A 40 -9.791 -1.524 0.803 1.00 3.22 H new ATOM 0 HB2 GLU A 40 -10.093 -3.736 2.882 1.00 40.12 H new ATOM 0 HB3 GLU A 40 -11.380 -2.628 2.449 1.00 40.12 H new ATOM 0 HG2 GLU A 40 -10.055 -4.666 0.615 1.00 14.11 H new ATOM 0 HG3 GLU A 40 -11.666 -4.769 1.297 1.00 14.11 H new ATOM 689 N GLN A 41 -8.720 -1.560 3.975 1.00 42.14 N ATOM 690 CA GLN A 41 -8.490 -0.757 5.202 1.00 21.12 C ATOM 691 C GLN A 41 -7.530 0.421 4.910 1.00 32.12 C ATOM 692 O GLN A 41 -7.749 1.552 5.350 1.00 0.33 O ATOM 693 CB GLN A 41 -7.894 -1.665 6.310 1.00 30.30 C ATOM 694 CG GLN A 41 -8.730 -2.921 6.627 1.00 62.32 C ATOM 695 CD GLN A 41 -8.036 -3.872 7.606 1.00 45.23 C ATOM 696 OE1 GLN A 41 -8.226 -3.792 8.813 1.00 61.33 O ATOM 697 NE2 GLN A 41 -7.210 -4.766 7.093 1.00 33.41 N ATOM 0 H GLN A 41 -8.416 -2.530 4.059 1.00 42.14 H new ATOM 0 HA GLN A 41 -9.442 -0.348 5.540 1.00 21.12 H new ATOM 0 HB2 GLN A 41 -6.894 -1.977 6.008 1.00 30.30 H new ATOM 0 HB3 GLN A 41 -7.783 -1.078 7.222 1.00 30.30 H new ATOM 0 HG2 GLN A 41 -9.690 -2.616 7.044 1.00 62.32 H new ATOM 0 HG3 GLN A 41 -8.941 -3.454 5.700 1.00 62.32 H new ATOM 0 HE21 GLN A 41 -7.070 -4.811 6.084 1.00 33.41 H new ATOM 0 HE22 GLN A 41 -6.712 -5.411 7.706 1.00 33.41 H new ATOM 706 N LEU A 42 -6.492 0.111 4.122 1.00 51.11 N ATOM 707 CA LEU A 42 -5.434 1.058 3.733 1.00 52.03 C ATOM 708 C LEU A 42 -5.975 2.221 2.862 1.00 21.32 C ATOM 709 O LEU A 42 -5.746 3.387 3.180 1.00 55.21 O ATOM 710 CB LEU A 42 -4.331 0.276 2.981 1.00 73.30 C ATOM 711 CG LEU A 42 -3.069 1.076 2.552 1.00 65.23 C ATOM 712 CD1 LEU A 42 -2.418 1.779 3.754 1.00 71.00 C ATOM 713 CD2 LEU A 42 -2.063 0.156 1.836 1.00 43.11 C ATOM 0 H LEU A 42 -6.360 -0.821 3.729 1.00 51.11 H new ATOM 0 HA LEU A 42 -5.026 1.516 4.634 1.00 52.03 H new ATOM 0 HB2 LEU A 42 -4.009 -0.551 3.615 1.00 73.30 H new ATOM 0 HB3 LEU A 42 -4.775 -0.162 2.087 1.00 73.30 H new ATOM 0 HG LEU A 42 -3.382 1.850 1.851 1.00 65.23 H new ATOM 0 HD11 LEU A 42 -1.538 2.330 3.421 1.00 71.00 H new ATOM 0 HD12 LEU A 42 -3.132 2.471 4.201 1.00 71.00 H new ATOM 0 HD13 LEU A 42 -2.122 1.035 4.494 1.00 71.00 H new ATOM 0 HD21 LEU A 42 -1.186 0.734 1.543 1.00 43.11 H new ATOM 0 HD22 LEU A 42 -1.761 -0.646 2.509 1.00 43.11 H new ATOM 0 HD23 LEU A 42 -2.529 -0.271 0.948 1.00 43.11 H new ATOM 725 N ALA A 43 -6.712 1.882 1.784 1.00 4.33 N ATOM 726 CA ALA A 43 -7.259 2.882 0.829 1.00 74.44 C ATOM 727 C ALA A 43 -8.296 3.817 1.493 1.00 44.10 C ATOM 728 O ALA A 43 -8.461 4.963 1.069 1.00 2.04 O ATOM 729 CB ALA A 43 -7.869 2.182 -0.396 1.00 11.21 C ATOM 0 H ALA A 43 -6.946 0.918 1.548 1.00 4.33 H new ATOM 0 HA ALA A 43 -6.426 3.505 0.502 1.00 74.44 H new ATOM 0 HB1 ALA A 43 -8.264 2.930 -1.083 1.00 11.21 H new ATOM 0 HB2 ALA A 43 -7.101 1.596 -0.900 1.00 11.21 H new ATOM 0 HB3 ALA A 43 -8.675 1.523 -0.074 1.00 11.21 H new ATOM 735 N MET A 44 -8.989 3.315 2.535 1.00 71.43 N ATOM 736 CA MET A 44 -9.920 4.134 3.342 1.00 41.51 C ATOM 737 C MET A 44 -9.170 5.205 4.175 1.00 12.14 C ATOM 738 O MET A 44 -9.565 6.375 4.183 1.00 40.12 O ATOM 739 CB MET A 44 -10.782 3.244 4.270 1.00 3.21 C ATOM 740 CG MET A 44 -11.784 2.319 3.556 1.00 30.15 C ATOM 741 SD MET A 44 -12.959 3.195 2.483 1.00 33.31 S ATOM 742 CE MET A 44 -12.235 2.982 0.849 1.00 74.35 C ATOM 0 H MET A 44 -8.922 2.344 2.839 1.00 71.43 H new ATOM 0 HA MET A 44 -10.577 4.651 2.643 1.00 41.51 H new ATOM 0 HB2 MET A 44 -10.116 2.630 4.877 1.00 3.21 H new ATOM 0 HB3 MET A 44 -11.333 3.889 4.954 1.00 3.21 H new ATOM 0 HG2 MET A 44 -11.232 1.594 2.958 1.00 30.15 H new ATOM 0 HG3 MET A 44 -12.341 1.756 4.305 1.00 30.15 H new ATOM 0 HE1 MET A 44 -12.758 3.617 0.134 1.00 74.35 H new ATOM 0 HE2 MET A 44 -11.182 3.260 0.879 1.00 74.35 H new ATOM 0 HE3 MET A 44 -12.326 1.940 0.544 1.00 74.35 H new ATOM 752 N ARG A 45 -8.086 4.800 4.875 1.00 43.55 N ATOM 753 CA ARG A 45 -7.302 5.725 5.738 1.00 24.14 C ATOM 754 C ARG A 45 -6.520 6.758 4.895 1.00 1.14 C ATOM 755 O ARG A 45 -6.449 7.933 5.252 1.00 50.42 O ATOM 756 CB ARG A 45 -6.314 4.947 6.654 1.00 3.35 C ATOM 757 CG ARG A 45 -6.965 3.860 7.540 1.00 41.41 C ATOM 758 CD ARG A 45 -6.038 3.384 8.680 1.00 43.14 C ATOM 759 NE ARG A 45 -5.969 4.377 9.775 1.00 53.55 N ATOM 760 CZ ARG A 45 -4.901 4.701 10.467 1.00 74.50 C ATOM 761 NH1 ARG A 45 -3.736 4.255 10.152 1.00 33.02 N ATOM 762 NH2 ARG A 45 -5.005 5.522 11.454 1.00 24.14 N ATOM 0 H ARG A 45 -7.732 3.843 4.862 1.00 43.55 H new ATOM 0 HA ARG A 45 -8.020 6.255 6.365 1.00 24.14 H new ATOM 0 HB2 ARG A 45 -5.554 4.478 6.029 1.00 3.35 H new ATOM 0 HB3 ARG A 45 -5.800 5.661 7.298 1.00 3.35 H new ATOM 0 HG2 ARG A 45 -7.888 4.251 7.968 1.00 41.41 H new ATOM 0 HG3 ARG A 45 -7.238 3.007 6.919 1.00 41.41 H new ATOM 0 HD2 ARG A 45 -6.400 2.434 9.072 1.00 43.14 H new ATOM 0 HD3 ARG A 45 -5.037 3.206 8.286 1.00 43.14 H new ATOM 0 HE ARG A 45 -6.836 4.857 10.016 1.00 53.55 H new ATOM 0 HH11 ARG A 45 -3.627 3.635 9.349 1.00 33.02 H new ATOM 0 HH12 ARG A 45 -2.921 4.521 10.705 1.00 33.02 H new ATOM 0 HH21 ARG A 45 -5.914 5.917 11.695 1.00 24.14 H new ATOM 0 HH22 ARG A 45 -4.178 5.777 11.995 1.00 24.14 H new ATOM 776 N THR A 46 -5.944 6.295 3.777 1.00 63.24 N ATOM 777 CA THR A 46 -5.120 7.135 2.869 1.00 74.33 C ATOM 778 C THR A 46 -5.974 7.981 1.900 1.00 13.22 C ATOM 779 O THR A 46 -5.501 9.007 1.414 1.00 70.32 O ATOM 780 CB THR A 46 -4.144 6.260 2.018 1.00 2.01 C ATOM 781 OG1 THR A 46 -4.890 5.337 1.198 1.00 32.33 O ATOM 782 CG2 THR A 46 -3.147 5.480 2.890 1.00 74.32 C ATOM 0 H THR A 46 -6.031 5.327 3.468 1.00 63.24 H new ATOM 0 HA THR A 46 -4.559 7.805 3.521 1.00 74.33 H new ATOM 0 HB THR A 46 -3.572 6.941 1.388 1.00 2.01 H new ATOM 0 HG1 THR A 46 -5.214 4.596 1.751 1.00 32.33 H new ATOM 0 HG21 THR A 46 -2.491 4.888 2.252 1.00 74.32 H new ATOM 0 HG22 THR A 46 -2.550 6.180 3.474 1.00 74.32 H new ATOM 0 HG23 THR A 46 -3.692 4.819 3.563 1.00 74.32 H new ATOM 790 N ASP A 47 -7.217 7.518 1.627 1.00 52.41 N ATOM 791 CA ASP A 47 -8.144 8.112 0.619 1.00 71.23 C ATOM 792 C ASP A 47 -7.635 7.900 -0.845 1.00 12.53 C ATOM 793 O ASP A 47 -8.057 8.604 -1.772 1.00 71.44 O ATOM 794 CB ASP A 47 -8.430 9.618 0.909 1.00 40.51 C ATOM 795 CG ASP A 47 -9.041 9.863 2.299 1.00 72.24 C ATOM 796 OD1 ASP A 47 -10.279 9.816 2.436 1.00 2.44 O ATOM 797 OD2 ASP A 47 -8.281 10.110 3.263 1.00 34.02 O ATOM 0 H ASP A 47 -7.615 6.710 2.105 1.00 52.41 H new ATOM 0 HA ASP A 47 -9.089 7.577 0.711 1.00 71.23 H new ATOM 0 HB2 ASP A 47 -7.500 10.180 0.824 1.00 40.51 H new ATOM 0 HB3 ASP A 47 -9.108 10.005 0.148 1.00 40.51 H new ATOM 802 N LEU A 48 -6.755 6.895 -1.042 1.00 45.44 N ATOM 803 CA LEU A 48 -6.171 6.561 -2.369 1.00 64.41 C ATOM 804 C LEU A 48 -7.039 5.549 -3.152 1.00 55.51 C ATOM 805 O LEU A 48 -7.808 4.784 -2.569 1.00 25.03 O ATOM 806 CB LEU A 48 -4.738 5.988 -2.186 1.00 62.11 C ATOM 807 CG LEU A 48 -3.650 7.005 -1.720 1.00 23.43 C ATOM 808 CD1 LEU A 48 -2.337 6.276 -1.356 1.00 23.51 C ATOM 809 CD2 LEU A 48 -3.413 8.091 -2.798 1.00 0.04 C ATOM 0 H LEU A 48 -6.426 6.290 -0.289 1.00 45.44 H new ATOM 0 HA LEU A 48 -6.134 7.483 -2.950 1.00 64.41 H new ATOM 0 HB2 LEU A 48 -4.783 5.176 -1.460 1.00 62.11 H new ATOM 0 HB3 LEU A 48 -4.418 5.552 -3.133 1.00 62.11 H new ATOM 0 HG LEU A 48 -4.012 7.505 -0.821 1.00 23.43 H new ATOM 0 HD11 LEU A 48 -1.593 7.005 -1.034 1.00 23.51 H new ATOM 0 HD12 LEU A 48 -2.525 5.569 -0.548 1.00 23.51 H new ATOM 0 HD13 LEU A 48 -1.965 5.739 -2.229 1.00 23.51 H new ATOM 0 HD21 LEU A 48 -2.651 8.788 -2.451 1.00 0.04 H new ATOM 0 HD22 LEU A 48 -3.079 7.619 -3.722 1.00 0.04 H new ATOM 0 HD23 LEU A 48 -4.342 8.631 -2.981 1.00 0.04 H new ATOM 821 N THR A 49 -6.887 5.564 -4.486 1.00 13.31 N ATOM 822 CA THR A 49 -7.506 4.571 -5.393 1.00 24.23 C ATOM 823 C THR A 49 -6.730 3.233 -5.321 1.00 52.21 C ATOM 824 O THR A 49 -5.510 3.244 -5.110 1.00 62.33 O ATOM 825 CB THR A 49 -7.514 5.099 -6.875 1.00 72.23 C ATOM 826 OG1 THR A 49 -8.092 6.415 -6.917 1.00 12.03 O ATOM 827 CG2 THR A 49 -8.299 4.179 -7.837 1.00 44.14 C ATOM 0 H THR A 49 -6.330 6.266 -4.972 1.00 13.31 H new ATOM 0 HA THR A 49 -8.536 4.411 -5.074 1.00 24.23 H new ATOM 0 HB THR A 49 -6.476 5.117 -7.208 1.00 72.23 H new ATOM 0 HG1 THR A 49 -8.094 6.742 -7.841 1.00 12.03 H new ATOM 0 HG21 THR A 49 -8.269 4.595 -8.844 1.00 44.14 H new ATOM 0 HG22 THR A 49 -7.848 3.187 -7.841 1.00 44.14 H new ATOM 0 HG23 THR A 49 -9.335 4.105 -7.506 1.00 44.14 H new ATOM 835 N GLU A 50 -7.438 2.099 -5.522 1.00 53.42 N ATOM 836 CA GLU A 50 -6.848 0.733 -5.475 1.00 74.40 C ATOM 837 C GLU A 50 -5.629 0.604 -6.423 1.00 3.02 C ATOM 838 O GLU A 50 -4.672 -0.095 -6.111 1.00 42.34 O ATOM 839 CB GLU A 50 -7.918 -0.327 -5.856 1.00 54.41 C ATOM 840 CG GLU A 50 -7.466 -1.799 -5.697 1.00 2.03 C ATOM 841 CD GLU A 50 -8.481 -2.809 -6.273 1.00 20.51 C ATOM 842 OE1 GLU A 50 -9.459 -3.156 -5.573 1.00 44.32 O ATOM 843 OE2 GLU A 50 -8.310 -3.249 -7.431 1.00 75.24 O ATOM 0 H GLU A 50 -8.438 2.100 -5.722 1.00 53.42 H new ATOM 0 HA GLU A 50 -6.505 0.558 -4.455 1.00 74.40 H new ATOM 0 HB2 GLU A 50 -8.803 -0.166 -5.240 1.00 54.41 H new ATOM 0 HB3 GLU A 50 -8.216 -0.164 -6.892 1.00 54.41 H new ATOM 0 HG2 GLU A 50 -6.506 -1.934 -6.195 1.00 2.03 H new ATOM 0 HG3 GLU A 50 -7.310 -2.013 -4.640 1.00 2.03 H new ATOM 850 N ALA A 51 -5.696 1.286 -7.578 1.00 14.42 N ATOM 851 CA ALA A 51 -4.592 1.334 -8.562 1.00 72.14 C ATOM 852 C ALA A 51 -3.325 2.022 -7.987 1.00 52.21 C ATOM 853 O ALA A 51 -2.221 1.509 -8.130 1.00 72.45 O ATOM 854 CB ALA A 51 -5.064 2.054 -9.828 1.00 12.22 C ATOM 0 H ALA A 51 -6.517 1.822 -7.860 1.00 14.42 H new ATOM 0 HA ALA A 51 -4.315 0.308 -8.805 1.00 72.14 H new ATOM 0 HB1 ALA A 51 -4.250 2.089 -10.552 1.00 12.22 H new ATOM 0 HB2 ALA A 51 -5.909 1.517 -10.258 1.00 12.22 H new ATOM 0 HB3 ALA A 51 -5.369 3.070 -9.577 1.00 12.22 H new ATOM 860 N ARG A 52 -3.504 3.185 -7.330 1.00 32.43 N ATOM 861 CA ARG A 52 -2.377 3.941 -6.707 1.00 24.20 C ATOM 862 C ARG A 52 -1.723 3.141 -5.553 1.00 63.53 C ATOM 863 O ARG A 52 -0.508 3.206 -5.354 1.00 64.25 O ATOM 864 CB ARG A 52 -2.856 5.344 -6.206 1.00 41.41 C ATOM 865 CG ARG A 52 -2.741 6.485 -7.248 1.00 53.34 C ATOM 866 CD ARG A 52 -3.569 6.248 -8.522 1.00 0.33 C ATOM 867 NE ARG A 52 -3.371 7.330 -9.508 1.00 71.53 N ATOM 868 CZ ARG A 52 -3.304 7.173 -10.815 1.00 14.13 C ATOM 869 NH1 ARG A 52 -3.378 5.995 -11.369 1.00 74.51 N ATOM 870 NH2 ARG A 52 -3.136 8.204 -11.573 1.00 22.32 N ATOM 0 H ARG A 52 -4.415 3.629 -7.212 1.00 32.43 H new ATOM 0 HA ARG A 52 -1.619 4.091 -7.476 1.00 24.20 H new ATOM 0 HB2 ARG A 52 -3.896 5.265 -5.890 1.00 41.41 H new ATOM 0 HB3 ARG A 52 -2.275 5.617 -5.325 1.00 41.41 H new ATOM 0 HG2 ARG A 52 -3.061 7.419 -6.787 1.00 53.34 H new ATOM 0 HG3 ARG A 52 -1.694 6.608 -7.524 1.00 53.34 H new ATOM 0 HD2 ARG A 52 -3.288 5.293 -8.967 1.00 0.33 H new ATOM 0 HD3 ARG A 52 -4.626 6.180 -8.263 1.00 0.33 H new ATOM 0 HE ARG A 52 -3.278 8.279 -9.147 1.00 71.53 H new ATOM 0 HH11 ARG A 52 -3.491 5.164 -10.788 1.00 74.51 H new ATOM 0 HH12 ARG A 52 -3.323 5.904 -12.383 1.00 74.51 H new ATOM 0 HH21 ARG A 52 -3.056 9.133 -11.160 1.00 22.32 H new ATOM 0 HH22 ARG A 52 -3.083 8.090 -12.585 1.00 22.32 H new ATOM 884 N VAL A 53 -2.554 2.400 -4.809 1.00 53.30 N ATOM 885 CA VAL A 53 -2.100 1.493 -3.739 1.00 40.32 C ATOM 886 C VAL A 53 -1.308 0.293 -4.336 1.00 45.01 C ATOM 887 O VAL A 53 -0.156 0.056 -3.983 1.00 54.10 O ATOM 888 CB VAL A 53 -3.334 0.976 -2.898 1.00 2.42 C ATOM 889 CG1 VAL A 53 -2.903 -0.022 -1.801 1.00 31.24 C ATOM 890 CG2 VAL A 53 -4.132 2.158 -2.283 1.00 30.42 C ATOM 0 H VAL A 53 -3.567 2.411 -4.931 1.00 53.30 H new ATOM 0 HA VAL A 53 -1.434 2.047 -3.077 1.00 40.32 H new ATOM 0 HB VAL A 53 -3.990 0.445 -3.588 1.00 2.42 H new ATOM 0 HG11 VAL A 53 -3.780 -0.353 -1.246 1.00 31.24 H new ATOM 0 HG12 VAL A 53 -2.419 -0.883 -2.262 1.00 31.24 H new ATOM 0 HG13 VAL A 53 -2.205 0.465 -1.120 1.00 31.24 H new ATOM 0 HG21 VAL A 53 -4.974 1.770 -1.711 1.00 30.42 H new ATOM 0 HG22 VAL A 53 -3.481 2.733 -1.625 1.00 30.42 H new ATOM 0 HG23 VAL A 53 -4.502 2.802 -3.081 1.00 30.42 H new ATOM 900 N GLN A 54 -1.938 -0.407 -5.298 1.00 50.52 N ATOM 901 CA GLN A 54 -1.443 -1.694 -5.850 1.00 73.55 C ATOM 902 C GLN A 54 -0.139 -1.516 -6.671 1.00 25.53 C ATOM 903 O GLN A 54 0.818 -2.268 -6.469 1.00 25.24 O ATOM 904 CB GLN A 54 -2.557 -2.368 -6.708 1.00 62.40 C ATOM 905 CG GLN A 54 -2.257 -3.816 -7.159 1.00 33.21 C ATOM 906 CD GLN A 54 -3.439 -4.468 -7.892 1.00 41.25 C ATOM 907 OE1 GLN A 54 -4.298 -5.096 -7.282 1.00 34.32 O ATOM 908 NE2 GLN A 54 -3.496 -4.326 -9.202 1.00 62.21 N ATOM 0 H GLN A 54 -2.813 -0.097 -5.721 1.00 50.52 H new ATOM 0 HA GLN A 54 -1.198 -2.345 -5.011 1.00 73.55 H new ATOM 0 HB2 GLN A 54 -3.484 -2.368 -6.135 1.00 62.40 H new ATOM 0 HB3 GLN A 54 -2.730 -1.757 -7.594 1.00 62.40 H new ATOM 0 HG2 GLN A 54 -1.386 -3.815 -7.814 1.00 33.21 H new ATOM 0 HG3 GLN A 54 -2.000 -4.417 -6.287 1.00 33.21 H new ATOM 0 HE21 GLN A 54 -2.771 -3.800 -9.690 1.00 62.21 H new ATOM 0 HE22 GLN A 54 -4.265 -4.742 -9.727 1.00 62.21 H new ATOM 917 N VAL A 55 -0.103 -0.505 -7.576 1.00 4.22 N ATOM 918 CA VAL A 55 1.104 -0.196 -8.400 1.00 22.12 C ATOM 919 C VAL A 55 2.307 0.185 -7.508 1.00 13.11 C ATOM 920 O VAL A 55 3.443 -0.199 -7.802 1.00 2.24 O ATOM 921 CB VAL A 55 0.833 0.951 -9.457 1.00 52.03 C ATOM 922 CG1 VAL A 55 2.130 1.383 -10.205 1.00 54.12 C ATOM 923 CG2 VAL A 55 -0.256 0.519 -10.470 1.00 44.24 C ATOM 0 H VAL A 55 -0.894 0.113 -7.757 1.00 4.22 H new ATOM 0 HA VAL A 55 1.343 -1.106 -8.949 1.00 22.12 H new ATOM 0 HB VAL A 55 0.475 1.817 -8.901 1.00 52.03 H new ATOM 0 HG11 VAL A 55 1.893 2.172 -10.919 1.00 54.12 H new ATOM 0 HG12 VAL A 55 2.859 1.753 -9.485 1.00 54.12 H new ATOM 0 HG13 VAL A 55 2.546 0.527 -10.735 1.00 54.12 H new ATOM 0 HG21 VAL A 55 -0.426 1.323 -11.187 1.00 44.24 H new ATOM 0 HG22 VAL A 55 0.073 -0.375 -10.999 1.00 44.24 H new ATOM 0 HG23 VAL A 55 -1.183 0.305 -9.938 1.00 44.24 H new ATOM 933 N TRP A 56 2.034 0.917 -6.409 1.00 43.44 N ATOM 934 CA TRP A 56 3.064 1.304 -5.422 1.00 72.11 C ATOM 935 C TRP A 56 3.764 0.050 -4.838 1.00 14.50 C ATOM 936 O TRP A 56 4.996 -0.014 -4.798 1.00 34.44 O ATOM 937 CB TRP A 56 2.429 2.149 -4.281 1.00 60.43 C ATOM 938 CG TRP A 56 3.430 2.738 -3.303 1.00 5.50 C ATOM 939 CD1 TRP A 56 4.002 3.978 -3.366 1.00 42.30 C ATOM 940 CD2 TRP A 56 3.981 2.106 -2.129 1.00 72.12 C ATOM 941 NE1 TRP A 56 4.858 4.156 -2.311 1.00 11.10 N ATOM 942 CE2 TRP A 56 4.858 3.027 -1.536 1.00 33.24 C ATOM 943 CE3 TRP A 56 3.809 0.854 -1.524 1.00 44.54 C ATOM 944 CZ2 TRP A 56 5.568 2.737 -0.377 1.00 33.22 C ATOM 945 CZ3 TRP A 56 4.509 0.568 -0.375 1.00 32.13 C ATOM 946 CH2 TRP A 56 5.374 1.507 0.190 1.00 20.24 C ATOM 0 H TRP A 56 1.099 1.255 -6.181 1.00 43.44 H new ATOM 0 HA TRP A 56 3.814 1.910 -5.930 1.00 72.11 H new ATOM 0 HB2 TRP A 56 1.853 2.961 -4.725 1.00 60.43 H new ATOM 0 HB3 TRP A 56 1.727 1.523 -3.730 1.00 60.43 H new ATOM 0 HD1 TRP A 56 3.808 4.711 -4.135 1.00 42.30 H new ATOM 0 HE1 TRP A 56 5.408 4.996 -2.131 1.00 11.10 H new ATOM 0 HE3 TRP A 56 3.137 0.125 -1.953 1.00 44.54 H new ATOM 0 HZ2 TRP A 56 6.247 3.455 0.059 1.00 33.22 H new ATOM 0 HZ3 TRP A 56 4.388 -0.396 0.097 1.00 32.13 H new ATOM 0 HH2 TRP A 56 5.903 1.256 1.097 1.00 20.24 H new ATOM 957 N PHE A 57 2.954 -0.935 -4.383 1.00 4.45 N ATOM 958 CA PHE A 57 3.469 -2.202 -3.806 1.00 13.05 C ATOM 959 C PHE A 57 4.228 -3.056 -4.842 1.00 23.44 C ATOM 960 O PHE A 57 5.275 -3.605 -4.523 1.00 13.31 O ATOM 961 CB PHE A 57 2.328 -3.038 -3.167 1.00 61.22 C ATOM 962 CG PHE A 57 1.841 -2.495 -1.830 1.00 61.32 C ATOM 963 CD1 PHE A 57 2.580 -2.710 -0.671 1.00 21.25 C ATOM 964 CD2 PHE A 57 0.650 -1.788 -1.726 1.00 33.44 C ATOM 965 CE1 PHE A 57 2.143 -2.226 0.541 1.00 2.32 C ATOM 966 CE2 PHE A 57 0.220 -1.307 -0.512 1.00 33.13 C ATOM 967 CZ PHE A 57 0.965 -1.525 0.619 1.00 24.02 C ATOM 0 H PHE A 57 1.936 -0.877 -4.404 1.00 4.45 H new ATOM 0 HA PHE A 57 4.177 -1.916 -3.028 1.00 13.05 H new ATOM 0 HB2 PHE A 57 1.488 -3.078 -3.860 1.00 61.22 H new ATOM 0 HB3 PHE A 57 2.675 -4.062 -3.028 1.00 61.22 H new ATOM 0 HD1 PHE A 57 3.506 -3.263 -0.723 1.00 21.25 H new ATOM 0 HD2 PHE A 57 0.054 -1.614 -2.610 1.00 33.44 H new ATOM 0 HE1 PHE A 57 2.728 -2.398 1.433 1.00 2.32 H new ATOM 0 HE2 PHE A 57 -0.707 -0.756 -0.449 1.00 33.13 H new ATOM 0 HZ PHE A 57 0.625 -1.145 1.571 1.00 24.02 H new ATOM 977 N GLN A 58 3.706 -3.157 -6.076 1.00 14.01 N ATOM 978 CA GLN A 58 4.340 -3.975 -7.143 1.00 62.10 C ATOM 979 C GLN A 58 5.684 -3.357 -7.615 1.00 73.43 C ATOM 980 O GLN A 58 6.624 -4.076 -7.966 1.00 1.31 O ATOM 981 CB GLN A 58 3.363 -4.159 -8.335 1.00 15.12 C ATOM 982 CG GLN A 58 2.003 -4.836 -7.993 1.00 54.04 C ATOM 983 CD GLN A 58 2.081 -6.292 -7.478 1.00 11.11 C ATOM 984 OE1 GLN A 58 3.039 -6.712 -6.839 1.00 30.12 O ATOM 985 NE2 GLN A 58 1.054 -7.075 -7.742 1.00 4.12 N ATOM 0 H GLN A 58 2.849 -2.686 -6.366 1.00 14.01 H new ATOM 0 HA GLN A 58 4.565 -4.956 -6.724 1.00 62.10 H new ATOM 0 HB2 GLN A 58 3.162 -3.180 -8.771 1.00 15.12 H new ATOM 0 HB3 GLN A 58 3.861 -4.753 -9.101 1.00 15.12 H new ATOM 0 HG2 GLN A 58 1.498 -4.232 -7.239 1.00 54.04 H new ATOM 0 HG3 GLN A 58 1.377 -4.820 -8.885 1.00 54.04 H new ATOM 0 HE21 GLN A 58 0.262 -6.715 -8.275 1.00 4.12 H new ATOM 0 HE22 GLN A 58 1.051 -8.041 -7.414 1.00 4.12 H new ATOM 994 N ASN A 59 5.744 -2.018 -7.606 1.00 52.44 N ATOM 995 CA ASN A 59 6.986 -1.238 -7.859 1.00 21.12 C ATOM 996 C ASN A 59 7.991 -1.454 -6.696 1.00 52.53 C ATOM 997 O ASN A 59 9.200 -1.614 -6.912 1.00 34.13 O ATOM 998 CB ASN A 59 6.615 0.272 -7.992 1.00 75.44 C ATOM 999 CG ASN A 59 7.737 1.199 -8.496 1.00 23.33 C ATOM 1000 OD1 ASN A 59 8.928 0.964 -8.302 1.00 40.35 O ATOM 1001 ND2 ASN A 59 7.348 2.283 -9.146 1.00 73.55 N ATOM 0 H ASN A 59 4.930 -1.431 -7.422 1.00 52.44 H new ATOM 0 HA ASN A 59 7.456 -1.575 -8.783 1.00 21.12 H new ATOM 0 HB2 ASN A 59 5.766 0.359 -8.670 1.00 75.44 H new ATOM 0 HB3 ASN A 59 6.283 0.632 -7.018 1.00 75.44 H new ATOM 0 HD21 ASN A 59 8.041 2.943 -9.497 1.00 73.55 H new ATOM 0 HD22 ASN A 59 6.355 2.459 -9.296 1.00 73.55 H new ATOM 1008 N ARG A 60 7.449 -1.471 -5.465 1.00 43.31 N ATOM 1009 CA ARG A 60 8.228 -1.661 -4.226 1.00 40.24 C ATOM 1010 C ARG A 60 8.875 -3.071 -4.179 1.00 14.23 C ATOM 1011 O ARG A 60 10.021 -3.218 -3.767 1.00 5.22 O ATOM 1012 CB ARG A 60 7.307 -1.446 -2.985 1.00 30.52 C ATOM 1013 CG ARG A 60 8.048 -1.226 -1.644 1.00 71.33 C ATOM 1014 CD ARG A 60 8.443 0.247 -1.390 1.00 70.05 C ATOM 1015 NE ARG A 60 9.266 0.828 -2.470 1.00 14.21 N ATOM 1016 CZ ARG A 60 9.000 1.953 -3.108 1.00 64.51 C ATOM 1017 NH1 ARG A 60 7.924 2.636 -2.860 1.00 54.22 N ATOM 1018 NH2 ARG A 60 9.806 2.381 -4.019 1.00 52.43 N ATOM 0 H ARG A 60 6.449 -1.352 -5.300 1.00 43.31 H new ATOM 0 HA ARG A 60 9.032 -0.925 -4.210 1.00 40.24 H new ATOM 0 HB2 ARG A 60 6.666 -0.585 -3.173 1.00 30.52 H new ATOM 0 HB3 ARG A 60 6.654 -2.313 -2.883 1.00 30.52 H new ATOM 0 HG2 ARG A 60 7.413 -1.569 -0.827 1.00 71.33 H new ATOM 0 HG3 ARG A 60 8.947 -1.842 -1.630 1.00 71.33 H new ATOM 0 HD2 ARG A 60 7.538 0.843 -1.272 1.00 70.05 H new ATOM 0 HD3 ARG A 60 8.992 0.311 -0.450 1.00 70.05 H new ATOM 0 HE ARG A 60 10.107 0.320 -2.745 1.00 14.21 H new ATOM 0 HH11 ARG A 60 7.261 2.306 -2.158 1.00 54.22 H new ATOM 0 HH12 ARG A 60 7.742 3.502 -3.367 1.00 54.22 H new ATOM 0 HH21 ARG A 60 10.647 1.851 -4.246 1.00 52.43 H new ATOM 0 HH22 ARG A 60 9.602 3.250 -4.513 1.00 52.43 H new ATOM 1032 N ARG A 61 8.112 -4.089 -4.638 1.00 44.54 N ATOM 1033 CA ARG A 61 8.558 -5.506 -4.704 1.00 43.41 C ATOM 1034 C ARG A 61 9.587 -5.723 -5.840 1.00 63.25 C ATOM 1035 O ARG A 61 10.554 -6.474 -5.672 1.00 23.14 O ATOM 1036 CB ARG A 61 7.336 -6.440 -4.921 1.00 1.53 C ATOM 1037 CG ARG A 61 6.314 -6.456 -3.765 1.00 64.44 C ATOM 1038 CD ARG A 61 5.040 -7.249 -4.114 1.00 54.33 C ATOM 1039 NE ARG A 61 5.320 -8.672 -4.388 1.00 20.43 N ATOM 1040 CZ ARG A 61 4.481 -9.528 -4.933 1.00 42.03 C ATOM 1041 NH1 ARG A 61 3.304 -9.159 -5.338 1.00 25.52 N ATOM 1042 NH2 ARG A 61 4.844 -10.757 -5.085 1.00 0.32 N ATOM 0 H ARG A 61 7.160 -3.952 -4.977 1.00 44.54 H new ATOM 0 HA ARG A 61 9.040 -5.748 -3.757 1.00 43.41 H new ATOM 0 HB2 ARG A 61 6.824 -6.137 -5.834 1.00 1.53 H new ATOM 0 HB3 ARG A 61 7.698 -7.456 -5.080 1.00 1.53 H new ATOM 0 HG2 ARG A 61 6.778 -6.892 -2.880 1.00 64.44 H new ATOM 0 HG3 ARG A 61 6.042 -5.432 -3.511 1.00 64.44 H new ATOM 0 HD2 ARG A 61 4.331 -7.173 -3.290 1.00 54.33 H new ATOM 0 HD3 ARG A 61 4.564 -6.801 -4.986 1.00 54.33 H new ATOM 0 HE ARG A 61 6.243 -9.023 -4.133 1.00 20.43 H new ATOM 0 HH11 ARG A 61 3.011 -8.187 -5.237 1.00 25.52 H new ATOM 0 HH12 ARG A 61 2.672 -9.841 -5.757 1.00 25.52 H new ATOM 0 HH21 ARG A 61 5.772 -11.056 -4.784 1.00 0.32 H new ATOM 0 HH22 ARG A 61 4.203 -11.430 -5.506 1.00 0.32 H new ATOM 1056 N ALA A 62 9.351 -5.064 -6.996 1.00 64.34 N ATOM 1057 CA ALA A 62 10.267 -5.117 -8.163 1.00 14.43 C ATOM 1058 C ALA A 62 11.674 -4.576 -7.804 1.00 42.44 C ATOM 1059 O ALA A 62 12.695 -5.102 -8.262 1.00 12.14 O ATOM 1060 CB ALA A 62 9.670 -4.326 -9.337 1.00 22.50 C ATOM 0 H ALA A 62 8.526 -4.483 -7.149 1.00 64.34 H new ATOM 0 HA ALA A 62 10.380 -6.160 -8.457 1.00 14.43 H new ATOM 0 HB1 ALA A 62 10.349 -4.371 -10.188 1.00 22.50 H new ATOM 0 HB2 ALA A 62 8.709 -4.759 -9.616 1.00 22.50 H new ATOM 0 HB3 ALA A 62 9.528 -3.287 -9.041 1.00 22.50 H new