USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 348 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 25 ASN : amide:sc= 1.17 K(o=1.2,f=-0.012) USER MOD Single : A 29 MET CE :methyl 143:sc= -1.46 (180deg=-4.11!) USER MOD Single : A 30 LYS NZ :NH3+ 155:sc= -0.134 (180deg=-0.562) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.11) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -38:sc= 0.964 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.58 USER MOD Single : A 49 LYS NZ :NH3+ -162:sc= 1.86 (180deg=1.13) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.483 K(o=-0.48,f=-1.9!) USER MOD Single : A 62 GLN : amide:sc= 0.337 X(o=0.34,f=0) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.639 -7.203 -0.062 1.00 61.50 N ATOM 314 CA LEU A 22 6.549 -5.759 0.091 1.00 35.21 C ATOM 315 C LEU A 22 7.819 -5.215 0.732 1.00 71.25 C ATOM 316 O LEU A 22 8.502 -5.934 1.468 1.00 41.24 O ATOM 317 CB LEU A 22 5.339 -5.376 0.948 1.00 74.11 C ATOM 318 CG LEU A 22 3.972 -5.703 0.350 1.00 74.23 C ATOM 319 CD1 LEU A 22 2.873 -5.253 1.297 1.00 32.04 C ATOM 320 CD2 LEU A 22 3.812 -5.039 -1.010 1.00 31.05 C ATOM 0 HA LEU A 22 6.429 -5.323 -0.901 1.00 35.21 H new ATOM 0 HB2 LEU A 22 5.424 -5.881 1.910 1.00 74.11 H new ATOM 0 HB3 LEU A 22 5.382 -4.305 1.146 1.00 74.11 H new ATOM 0 HG LEU A 22 3.897 -6.782 0.212 1.00 74.23 H new ATOM 0 HD11 LEU A 22 1.901 -5.489 0.864 1.00 32.04 H new ATOM 0 HD12 LEU A 22 2.981 -5.769 2.251 1.00 32.04 H new ATOM 0 HD13 LEU A 22 2.948 -4.177 1.456 1.00 32.04 H new ATOM 0 HD21 LEU A 22 2.832 -5.283 -1.421 1.00 31.05 H new ATOM 0 HD22 LEU A 22 3.900 -3.958 -0.900 1.00 31.05 H new ATOM 0 HD23 LEU A 22 4.588 -5.400 -1.685 1.00 31.05 H new ATOM 332 N PRO A 23 8.168 -3.953 0.442 1.00 53.12 N ATOM 333 CA PRO A 23 9.294 -3.282 1.090 1.00 61.12 C ATOM 334 C PRO A 23 9.077 -3.162 2.597 1.00 73.33 C ATOM 335 O PRO A 23 7.941 -3.069 3.066 1.00 34.31 O ATOM 336 CB PRO A 23 9.333 -1.895 0.429 1.00 50.25 C ATOM 337 CG PRO A 23 7.988 -1.715 -0.188 1.00 21.31 C ATOM 338 CD PRO A 23 7.504 -3.091 -0.548 1.00 24.02 C ATOM 0 HA PRO A 23 10.228 -3.832 0.971 1.00 61.12 H new ATOM 0 HB2 PRO A 23 9.537 -1.115 1.163 1.00 50.25 H new ATOM 0 HB3 PRO A 23 10.121 -1.839 -0.322 1.00 50.25 H new ATOM 0 HG2 PRO A 23 7.302 -1.231 0.507 1.00 21.31 H new ATOM 0 HG3 PRO A 23 8.047 -1.080 -1.072 1.00 21.31 H new ATOM 0 HD2 PRO A 23 6.419 -3.166 -0.483 1.00 24.02 H new ATOM 0 HD3 PRO A 23 7.781 -3.361 -1.567 1.00 24.02 H new ATOM 346 N ALA A 24 10.166 -3.171 3.350 1.00 11.31 N ATOM 347 CA ALA A 24 10.088 -3.117 4.802 1.00 54.14 C ATOM 348 C ALA A 24 9.748 -1.709 5.266 1.00 41.30 C ATOM 349 O ALA A 24 9.151 -1.513 6.327 1.00 31.44 O ATOM 350 CB ALA A 24 11.398 -3.580 5.422 1.00 5.25 C ATOM 0 H ALA A 24 11.115 -3.215 2.979 1.00 11.31 H new ATOM 0 HA ALA A 24 9.294 -3.788 5.130 1.00 54.14 H new ATOM 0 HB1 ALA A 24 11.323 -3.533 6.508 1.00 5.25 H new ATOM 0 HB2 ALA A 24 11.603 -4.606 5.116 1.00 5.25 H new ATOM 0 HB3 ALA A 24 12.208 -2.933 5.086 1.00 5.25 H new ATOM 356 N ASN A 25 10.126 -0.732 4.454 1.00 42.33 N ATOM 357 CA ASN A 25 9.871 0.664 4.768 1.00 23.31 C ATOM 358 C ASN A 25 8.654 1.165 4.002 1.00 31.42 C ATOM 359 O ASN A 25 8.788 1.837 2.985 1.00 31.22 O ATOM 360 CB ASN A 25 11.094 1.526 4.434 1.00 20.31 C ATOM 361 CG ASN A 25 12.303 1.179 5.279 1.00 11.41 C ATOM 362 OD1 ASN A 25 13.111 0.328 4.909 1.00 1.40 O ATOM 363 ND2 ASN A 25 12.437 1.839 6.416 1.00 2.13 N ATOM 0 H ASN A 25 10.612 -0.883 3.570 1.00 42.33 H new ATOM 0 HA ASN A 25 9.673 0.743 5.837 1.00 23.31 H new ATOM 0 HB2 ASN A 25 11.344 1.401 3.381 1.00 20.31 H new ATOM 0 HB3 ASN A 25 10.843 2.577 4.580 1.00 20.31 H new ATOM 0 HD21 ASN A 25 13.234 1.650 7.024 1.00 2.13 H new ATOM 0 HD22 ASN A 25 11.744 2.537 6.685 1.00 2.13 H new ATOM 370 N LEU A 26 7.468 0.813 4.484 1.00 44.32 N ATOM 371 CA LEU A 26 6.224 1.214 3.834 1.00 24.03 C ATOM 372 C LEU A 26 5.802 2.601 4.288 1.00 20.45 C ATOM 373 O LEU A 26 5.341 3.416 3.490 1.00 34.10 O ATOM 374 CB LEU A 26 5.110 0.206 4.133 1.00 75.52 C ATOM 375 CG LEU A 26 5.249 -1.145 3.433 1.00 3.25 C ATOM 376 CD1 LEU A 26 4.154 -2.094 3.888 1.00 55.24 C ATOM 377 CD2 LEU A 26 5.205 -0.968 1.921 1.00 15.23 C ATOM 0 H LEU A 26 7.340 0.249 5.325 1.00 44.32 H new ATOM 0 HA LEU A 26 6.399 1.237 2.758 1.00 24.03 H new ATOM 0 HB2 LEU A 26 5.074 0.037 5.209 1.00 75.52 H new ATOM 0 HB3 LEU A 26 4.156 0.648 3.848 1.00 75.52 H new ATOM 0 HG LEU A 26 6.213 -1.576 3.703 1.00 3.25 H new ATOM 0 HD11 LEU A 26 4.268 -3.051 3.380 1.00 55.24 H new ATOM 0 HD12 LEU A 26 4.227 -2.244 4.965 1.00 55.24 H new ATOM 0 HD13 LEU A 26 3.180 -1.668 3.646 1.00 55.24 H new ATOM 0 HD21 LEU A 26 5.305 -1.940 1.438 1.00 15.23 H new ATOM 0 HD22 LEU A 26 4.255 -0.517 1.635 1.00 15.23 H new ATOM 0 HD23 LEU A 26 6.023 -0.320 1.607 1.00 15.23 H new ATOM 389 N ASP A 27 5.985 2.872 5.570 1.00 5.43 N ATOM 390 CA ASP A 27 5.614 4.160 6.139 1.00 34.24 C ATOM 391 C ASP A 27 6.598 5.241 5.696 1.00 33.15 C ATOM 392 O ASP A 27 6.290 6.435 5.717 1.00 61.04 O ATOM 393 CB ASP A 27 5.569 4.066 7.664 1.00 50.31 C ATOM 394 CG ASP A 27 5.219 5.384 8.319 1.00 4.22 C ATOM 395 OD1 ASP A 27 4.113 5.905 8.071 1.00 22.44 O ATOM 396 OD2 ASP A 27 6.048 5.905 9.095 1.00 1.22 O ATOM 0 H ASP A 27 6.389 2.216 6.239 1.00 5.43 H new ATOM 0 HA ASP A 27 4.622 4.432 5.778 1.00 34.24 H new ATOM 0 HB2 ASP A 27 4.836 3.314 7.956 1.00 50.31 H new ATOM 0 HB3 ASP A 27 6.538 3.728 8.032 1.00 50.31 H new ATOM 401 N ASP A 28 7.782 4.810 5.280 1.00 44.45 N ATOM 402 CA ASP A 28 8.793 5.727 4.769 1.00 12.01 C ATOM 403 C ASP A 28 8.459 6.133 3.338 1.00 42.13 C ATOM 404 O ASP A 28 8.962 7.134 2.827 1.00 21.42 O ATOM 405 CB ASP A 28 10.186 5.090 4.819 1.00 44.40 C ATOM 406 CG ASP A 28 10.681 4.865 6.234 1.00 32.42 C ATOM 407 OD1 ASP A 28 11.279 5.795 6.812 1.00 23.03 O ATOM 408 OD2 ASP A 28 10.479 3.758 6.779 1.00 45.21 O ATOM 0 H ASP A 28 8.066 3.830 5.286 1.00 44.45 H new ATOM 0 HA ASP A 28 8.797 6.614 5.402 1.00 12.01 H new ATOM 0 HB2 ASP A 28 10.163 4.136 4.291 1.00 44.40 H new ATOM 0 HB3 ASP A 28 10.892 5.730 4.290 1.00 44.40 H new ATOM 413 N MET A 29 7.599 5.349 2.701 1.00 70.14 N ATOM 414 CA MET A 29 7.156 5.631 1.342 1.00 22.12 C ATOM 415 C MET A 29 6.108 6.736 1.354 1.00 1.14 C ATOM 416 O MET A 29 5.327 6.852 2.300 1.00 12.34 O ATOM 417 CB MET A 29 6.571 4.368 0.699 1.00 32.34 C ATOM 418 CG MET A 29 7.576 3.236 0.553 1.00 0.23 C ATOM 419 SD MET A 29 8.662 3.426 -0.874 1.00 65.21 S ATOM 420 CE MET A 29 7.569 2.902 -2.196 1.00 64.14 C ATOM 0 H MET A 29 7.192 4.507 3.107 1.00 70.14 H new ATOM 0 HA MET A 29 8.015 5.958 0.757 1.00 22.12 H new ATOM 0 HB2 MET A 29 5.730 4.021 1.300 1.00 32.34 H new ATOM 0 HB3 MET A 29 6.176 4.621 -0.285 1.00 32.34 H new ATOM 0 HG2 MET A 29 8.182 3.179 1.457 1.00 0.23 H new ATOM 0 HG3 MET A 29 7.039 2.291 0.469 1.00 0.23 H new ATOM 0 HE1 MET A 29 7.750 3.512 -3.081 1.00 64.14 H new ATOM 0 HE2 MET A 29 7.759 1.855 -2.432 1.00 64.14 H new ATOM 0 HE3 MET A 29 6.533 3.021 -1.880 1.00 64.14 H new ATOM 430 N LYS A 30 6.100 7.553 0.312 1.00 5.02 N ATOM 431 CA LYS A 30 5.140 8.642 0.203 1.00 25.34 C ATOM 432 C LYS A 30 3.782 8.111 -0.242 1.00 43.41 C ATOM 433 O LYS A 30 3.674 6.974 -0.699 1.00 5.41 O ATOM 434 CB LYS A 30 5.645 9.697 -0.786 1.00 72.14 C ATOM 435 CG LYS A 30 6.963 10.317 -0.394 1.00 61.31 C ATOM 436 CD LYS A 30 7.491 11.187 -1.515 1.00 33.51 C ATOM 437 CE LYS A 30 6.898 12.587 -1.483 1.00 72.33 C ATOM 438 NZ LYS A 30 7.263 13.320 -0.241 1.00 4.12 N ATOM 0 H LYS A 30 6.749 7.483 -0.472 1.00 5.02 H new ATOM 0 HA LYS A 30 5.028 9.105 1.183 1.00 25.34 H new ATOM 0 HB2 LYS A 30 5.748 9.240 -1.770 1.00 72.14 H new ATOM 0 HB3 LYS A 30 4.897 10.484 -0.877 1.00 72.14 H new ATOM 0 HG2 LYS A 30 6.837 10.914 0.509 1.00 61.31 H new ATOM 0 HG3 LYS A 30 7.685 9.535 -0.161 1.00 61.31 H new ATOM 0 HD2 LYS A 30 8.577 11.252 -1.442 1.00 33.51 H new ATOM 0 HD3 LYS A 30 7.264 10.720 -2.473 1.00 33.51 H new ATOM 0 HE2 LYS A 30 7.246 13.148 -2.350 1.00 72.33 H new ATOM 0 HE3 LYS A 30 5.813 12.523 -1.560 1.00 72.33 H new ATOM 0 HZ1 LYS A 30 7.225 14.344 -0.418 1.00 4.12 H new ATOM 0 HZ2 LYS A 30 6.594 13.075 0.516 1.00 4.12 H new ATOM 0 HZ3 LYS A 30 8.226 13.054 0.049 1.00 4.12 H new ATOM 452 N VAL A 31 2.751 8.940 -0.118 1.00 74.43 N ATOM 453 CA VAL A 31 1.399 8.546 -0.500 1.00 21.25 C ATOM 454 C VAL A 31 1.341 8.217 -1.992 1.00 64.24 C ATOM 455 O VAL A 31 0.689 7.259 -2.407 1.00 13.12 O ATOM 456 CB VAL A 31 0.372 9.656 -0.171 1.00 44.12 C ATOM 457 CG1 VAL A 31 -1.038 9.231 -0.558 1.00 51.22 C ATOM 458 CG2 VAL A 31 0.435 10.021 1.307 1.00 71.23 C ATOM 0 H VAL A 31 2.826 9.890 0.245 1.00 74.43 H new ATOM 0 HA VAL A 31 1.140 7.658 0.077 1.00 21.25 H new ATOM 0 HB VAL A 31 0.630 10.538 -0.757 1.00 44.12 H new ATOM 0 HG11 VAL A 31 -1.738 10.030 -0.315 1.00 51.22 H new ATOM 0 HG12 VAL A 31 -1.076 9.028 -1.628 1.00 51.22 H new ATOM 0 HG13 VAL A 31 -1.310 8.330 -0.008 1.00 51.22 H new ATOM 0 HG21 VAL A 31 -0.294 10.803 1.520 1.00 71.23 H new ATOM 0 HG22 VAL A 31 0.209 9.141 1.909 1.00 71.23 H new ATOM 0 HG23 VAL A 31 1.435 10.381 1.551 1.00 71.23 H new ATOM 468 N ALA A 32 2.062 9.002 -2.786 1.00 51.43 N ATOM 469 CA ALA A 32 2.130 8.789 -4.228 1.00 4.31 C ATOM 470 C ALA A 32 2.857 7.486 -4.552 1.00 65.13 C ATOM 471 O ALA A 32 2.656 6.898 -5.613 1.00 44.33 O ATOM 472 CB ALA A 32 2.820 9.966 -4.900 1.00 30.24 C ATOM 0 H ALA A 32 2.610 9.795 -2.453 1.00 51.43 H new ATOM 0 HA ALA A 32 1.113 8.712 -4.613 1.00 4.31 H new ATOM 0 HB1 ALA A 32 2.865 9.796 -5.976 1.00 30.24 H new ATOM 0 HB2 ALA A 32 2.259 10.879 -4.700 1.00 30.24 H new ATOM 0 HB3 ALA A 32 3.831 10.068 -4.506 1.00 30.24 H new ATOM 478 N GLU A 33 3.697 7.041 -3.624 1.00 52.14 N ATOM 479 CA GLU A 33 4.441 5.800 -3.790 1.00 15.31 C ATOM 480 C GLU A 33 3.545 4.610 -3.487 1.00 4.12 C ATOM 481 O GLU A 33 3.532 3.624 -4.223 1.00 4.31 O ATOM 482 CB GLU A 33 5.655 5.777 -2.858 1.00 72.20 C ATOM 483 CG GLU A 33 6.615 6.930 -3.076 1.00 43.22 C ATOM 484 CD GLU A 33 7.241 6.910 -4.453 1.00 20.40 C ATOM 485 OE1 GLU A 33 6.629 7.449 -5.396 1.00 20.32 O ATOM 486 OE2 GLU A 33 8.354 6.368 -4.594 1.00 42.44 O ATOM 0 H GLU A 33 3.880 7.525 -2.745 1.00 52.14 H new ATOM 0 HA GLU A 33 4.785 5.739 -4.823 1.00 15.31 H new ATOM 0 HB2 GLU A 33 5.309 5.795 -1.825 1.00 72.20 H new ATOM 0 HB3 GLU A 33 6.191 4.838 -2.998 1.00 72.20 H new ATOM 0 HG2 GLU A 33 6.085 7.872 -2.935 1.00 43.22 H new ATOM 0 HG3 GLU A 33 7.401 6.891 -2.322 1.00 43.22 H new ATOM 493 N LEU A 34 2.789 4.724 -2.402 1.00 40.52 N ATOM 494 CA LEU A 34 1.873 3.670 -1.985 1.00 32.24 C ATOM 495 C LEU A 34 0.846 3.389 -3.077 1.00 30.21 C ATOM 496 O LEU A 34 0.558 2.233 -3.388 1.00 43.30 O ATOM 497 CB LEU A 34 1.163 4.061 -0.684 1.00 5.53 C ATOM 498 CG LEU A 34 2.085 4.319 0.510 1.00 55.43 C ATOM 499 CD1 LEU A 34 1.285 4.819 1.701 1.00 30.40 C ATOM 500 CD2 LEU A 34 2.852 3.058 0.877 1.00 54.31 C ATOM 0 H LEU A 34 2.793 5.541 -1.792 1.00 40.52 H new ATOM 0 HA LEU A 34 2.453 2.764 -1.810 1.00 32.24 H new ATOM 0 HB2 LEU A 34 0.572 4.959 -0.867 1.00 5.53 H new ATOM 0 HB3 LEU A 34 0.464 3.268 -0.418 1.00 5.53 H new ATOM 0 HG LEU A 34 2.804 5.088 0.228 1.00 55.43 H new ATOM 0 HD11 LEU A 34 1.956 4.997 2.541 1.00 30.40 H new ATOM 0 HD12 LEU A 34 0.780 5.748 1.436 1.00 30.40 H new ATOM 0 HD13 LEU A 34 0.544 4.071 1.981 1.00 30.40 H new ATOM 0 HD21 LEU A 34 3.502 3.262 1.728 1.00 54.31 H new ATOM 0 HD22 LEU A 34 2.149 2.268 1.139 1.00 54.31 H new ATOM 0 HD23 LEU A 34 3.456 2.739 0.027 1.00 54.31 H new ATOM 512 N LYS A 35 0.316 4.458 -3.669 1.00 11.41 N ATOM 513 CA LYS A 35 -0.678 4.338 -4.729 1.00 22.21 C ATOM 514 C LYS A 35 -0.144 3.533 -5.908 1.00 63.41 C ATOM 515 O LYS A 35 -0.895 2.801 -6.552 1.00 24.11 O ATOM 516 CB LYS A 35 -1.127 5.717 -5.216 1.00 72.33 C ATOM 517 CG LYS A 35 -1.906 6.510 -4.181 1.00 24.44 C ATOM 518 CD LYS A 35 -2.462 7.791 -4.781 1.00 31.14 C ATOM 519 CE LYS A 35 -3.214 8.614 -3.751 1.00 31.53 C ATOM 520 NZ LYS A 35 -3.797 9.844 -4.348 1.00 14.02 N ATOM 0 H LYS A 35 0.561 5.419 -3.430 1.00 11.41 H new ATOM 0 HA LYS A 35 -1.533 3.811 -4.307 1.00 22.21 H new ATOM 0 HB2 LYS A 35 -0.249 6.290 -5.514 1.00 72.33 H new ATOM 0 HB3 LYS A 35 -1.744 5.594 -6.106 1.00 72.33 H new ATOM 0 HG2 LYS A 35 -2.723 5.902 -3.791 1.00 24.44 H new ATOM 0 HG3 LYS A 35 -1.258 6.750 -3.338 1.00 24.44 H new ATOM 0 HD2 LYS A 35 -1.646 8.383 -5.194 1.00 31.14 H new ATOM 0 HD3 LYS A 35 -3.129 7.546 -5.608 1.00 31.14 H new ATOM 0 HE2 LYS A 35 -4.009 8.010 -3.313 1.00 31.53 H new ATOM 0 HE3 LYS A 35 -2.538 8.888 -2.941 1.00 31.53 H new ATOM 0 HZ1 LYS A 35 -4.303 10.380 -3.614 1.00 14.02 H new ATOM 0 HZ2 LYS A 35 -3.036 10.432 -4.744 1.00 14.02 H new ATOM 0 HZ3 LYS A 35 -4.461 9.582 -5.104 1.00 14.02 H new ATOM 534 N GLN A 36 1.153 3.663 -6.176 1.00 34.44 N ATOM 535 CA GLN A 36 1.775 2.953 -7.291 1.00 1.23 C ATOM 536 C GLN A 36 1.638 1.446 -7.123 1.00 34.11 C ATOM 537 O GLN A 36 1.163 0.759 -8.023 1.00 1.02 O ATOM 538 CB GLN A 36 3.249 3.335 -7.430 1.00 73.14 C ATOM 539 CG GLN A 36 3.463 4.766 -7.898 1.00 51.23 C ATOM 540 CD GLN A 36 2.968 5.011 -9.314 1.00 3.52 C ATOM 541 OE1 GLN A 36 2.511 6.106 -9.639 1.00 71.43 O ATOM 542 NE2 GLN A 36 3.085 4.009 -10.174 1.00 65.22 N ATOM 0 H GLN A 36 1.791 4.250 -5.639 1.00 34.44 H new ATOM 0 HA GLN A 36 1.254 3.248 -8.201 1.00 1.23 H new ATOM 0 HB2 GLN A 36 3.744 3.198 -6.469 1.00 73.14 H new ATOM 0 HB3 GLN A 36 3.727 2.655 -8.135 1.00 73.14 H new ATOM 0 HG2 GLN A 36 2.949 5.445 -7.217 1.00 51.23 H new ATOM 0 HG3 GLN A 36 4.525 5.004 -7.845 1.00 51.23 H new ATOM 0 HE21 GLN A 36 3.469 3.115 -9.867 1.00 65.22 H new ATOM 0 HE22 GLN A 36 2.791 4.132 -11.143 1.00 65.22 H new ATOM 551 N GLU A 37 2.031 0.932 -5.966 1.00 61.02 N ATOM 552 CA GLU A 37 1.949 -0.502 -5.721 1.00 55.32 C ATOM 553 C GLU A 37 0.504 -0.952 -5.540 1.00 72.02 C ATOM 554 O GLU A 37 0.163 -2.092 -5.845 1.00 64.12 O ATOM 555 CB GLU A 37 2.798 -0.905 -4.516 1.00 45.02 C ATOM 556 CG GLU A 37 4.288 -0.786 -4.776 1.00 24.22 C ATOM 557 CD GLU A 37 5.115 -1.613 -3.817 1.00 33.33 C ATOM 558 OE1 GLU A 37 5.138 -2.855 -3.971 1.00 21.33 O ATOM 559 OE2 GLU A 37 5.759 -1.028 -2.925 1.00 1.33 O ATOM 0 H GLU A 37 2.406 1.478 -5.190 1.00 61.02 H new ATOM 0 HA GLU A 37 2.349 -1.008 -6.600 1.00 55.32 H new ATOM 0 HB2 GLU A 37 2.532 -0.278 -3.665 1.00 45.02 H new ATOM 0 HB3 GLU A 37 2.564 -1.933 -4.241 1.00 45.02 H new ATOM 0 HG2 GLU A 37 4.501 -1.101 -5.798 1.00 24.22 H new ATOM 0 HG3 GLU A 37 4.584 0.260 -4.696 1.00 24.22 H new ATOM 566 N LEU A 38 -0.347 -0.055 -5.060 1.00 60.34 N ATOM 567 CA LEU A 38 -1.771 -0.351 -4.936 1.00 40.45 C ATOM 568 C LEU A 38 -2.383 -0.624 -6.306 1.00 24.40 C ATOM 569 O LEU A 38 -2.933 -1.700 -6.544 1.00 64.14 O ATOM 570 CB LEU A 38 -2.511 0.803 -4.251 1.00 71.41 C ATOM 571 CG LEU A 38 -2.230 0.969 -2.757 1.00 72.15 C ATOM 572 CD1 LEU A 38 -2.789 2.293 -2.267 1.00 23.23 C ATOM 573 CD2 LEU A 38 -2.827 -0.189 -1.965 1.00 22.35 C ATOM 0 H LEU A 38 -0.080 0.880 -4.751 1.00 60.34 H new ATOM 0 HA LEU A 38 -1.876 -1.244 -4.320 1.00 40.45 H new ATOM 0 HB2 LEU A 38 -2.249 1.732 -4.758 1.00 71.41 H new ATOM 0 HB3 LEU A 38 -3.582 0.657 -4.388 1.00 71.41 H new ATOM 0 HG LEU A 38 -1.151 0.965 -2.603 1.00 72.15 H new ATOM 0 HD11 LEU A 38 -2.584 2.403 -1.202 1.00 23.23 H new ATOM 0 HD12 LEU A 38 -2.319 3.111 -2.813 1.00 23.23 H new ATOM 0 HD13 LEU A 38 -3.866 2.317 -2.434 1.00 23.23 H new ATOM 0 HD21 LEU A 38 -2.616 -0.052 -0.905 1.00 22.35 H new ATOM 0 HD22 LEU A 38 -3.906 -0.218 -2.119 1.00 22.35 H new ATOM 0 HD23 LEU A 38 -2.387 -1.127 -2.304 1.00 22.35 H new ATOM 585 N LYS A 39 -2.246 0.333 -7.218 1.00 31.54 N ATOM 586 CA LYS A 39 -2.873 0.231 -8.533 1.00 74.33 C ATOM 587 C LYS A 39 -2.292 -0.931 -9.340 1.00 24.31 C ATOM 588 O LYS A 39 -2.975 -1.504 -10.187 1.00 4.13 O ATOM 589 CB LYS A 39 -2.733 1.550 -9.309 1.00 64.21 C ATOM 590 CG LYS A 39 -1.299 1.965 -9.598 1.00 33.41 C ATOM 591 CD LYS A 39 -1.237 3.338 -10.256 1.00 52.05 C ATOM 592 CE LYS A 39 -1.760 4.428 -9.331 1.00 0.31 C ATOM 593 NZ LYS A 39 -1.856 5.745 -10.013 1.00 41.53 N ATOM 0 H LYS A 39 -1.708 1.187 -7.072 1.00 31.54 H new ATOM 0 HA LYS A 39 -3.933 0.033 -8.377 1.00 74.33 H new ATOM 0 HB2 LYS A 39 -3.269 1.459 -10.254 1.00 64.21 H new ATOM 0 HB3 LYS A 39 -3.220 2.343 -8.742 1.00 64.21 H new ATOM 0 HG2 LYS A 39 -0.729 1.979 -8.669 1.00 33.41 H new ATOM 0 HG3 LYS A 39 -0.830 1.227 -10.249 1.00 33.41 H new ATOM 0 HD2 LYS A 39 -0.208 3.561 -10.536 1.00 52.05 H new ATOM 0 HD3 LYS A 39 -1.823 3.328 -11.175 1.00 52.05 H new ATOM 0 HE2 LYS A 39 -2.743 4.143 -8.955 1.00 0.31 H new ATOM 0 HE3 LYS A 39 -1.102 4.515 -8.467 1.00 0.31 H new ATOM 0 HZ1 LYS A 39 -2.216 6.456 -9.345 1.00 41.53 H new ATOM 0 HZ2 LYS A 39 -0.914 6.031 -10.349 1.00 41.53 H new ATOM 0 HZ3 LYS A 39 -2.505 5.670 -10.823 1.00 41.53 H new ATOM 607 N LEU A 40 -1.045 -1.290 -9.059 1.00 45.24 N ATOM 608 CA LEU A 40 -0.390 -2.383 -9.774 1.00 14.44 C ATOM 609 C LEU A 40 -0.810 -3.740 -9.218 1.00 2.20 C ATOM 610 O LEU A 40 -0.632 -4.765 -9.871 1.00 45.32 O ATOM 611 CB LEU A 40 1.134 -2.241 -9.701 1.00 1.55 C ATOM 612 CG LEU A 40 1.714 -1.025 -10.427 1.00 51.13 C ATOM 613 CD1 LEU A 40 3.223 -0.967 -10.242 1.00 62.52 C ATOM 614 CD2 LEU A 40 1.360 -1.060 -11.906 1.00 13.31 C ATOM 0 H LEU A 40 -0.468 -0.844 -8.346 1.00 45.24 H new ATOM 0 HA LEU A 40 -0.703 -2.327 -10.816 1.00 14.44 H new ATOM 0 HB2 LEU A 40 1.428 -2.191 -8.653 1.00 1.55 H new ATOM 0 HB3 LEU A 40 1.586 -3.141 -10.117 1.00 1.55 H new ATOM 0 HG LEU A 40 1.276 -0.126 -9.993 1.00 51.13 H new ATOM 0 HD11 LEU A 40 3.620 -0.097 -10.764 1.00 62.52 H new ATOM 0 HD12 LEU A 40 3.457 -0.891 -9.180 1.00 62.52 H new ATOM 0 HD13 LEU A 40 3.675 -1.872 -10.649 1.00 62.52 H new ATOM 0 HD21 LEU A 40 1.783 -0.186 -12.402 1.00 13.31 H new ATOM 0 HD22 LEU A 40 1.767 -1.965 -12.356 1.00 13.31 H new ATOM 0 HD23 LEU A 40 0.276 -1.054 -12.021 1.00 13.31 H new ATOM 626 N ARG A 41 -1.367 -3.748 -8.014 1.00 71.31 N ATOM 627 CA ARG A 41 -1.780 -4.993 -7.378 1.00 4.03 C ATOM 628 C ARG A 41 -3.299 -5.065 -7.249 1.00 51.45 C ATOM 629 O ARG A 41 -3.821 -5.782 -6.396 1.00 30.33 O ATOM 630 CB ARG A 41 -1.132 -5.137 -5.997 1.00 43.13 C ATOM 631 CG ARG A 41 0.387 -5.106 -6.025 1.00 73.42 C ATOM 632 CD ARG A 41 0.978 -5.372 -4.648 1.00 42.11 C ATOM 633 NE ARG A 41 2.387 -4.992 -4.565 1.00 61.41 N ATOM 634 CZ ARG A 41 3.404 -5.852 -4.606 1.00 41.12 C ATOM 635 NH1 ARG A 41 3.187 -7.149 -4.805 1.00 52.33 N ATOM 636 NH2 ARG A 41 4.643 -5.403 -4.455 1.00 31.11 N ATOM 0 H ARG A 41 -1.543 -2.910 -7.460 1.00 71.31 H new ATOM 0 HA ARG A 41 -1.447 -5.815 -8.012 1.00 4.03 H new ATOM 0 HB2 ARG A 41 -1.490 -4.334 -5.353 1.00 43.13 H new ATOM 0 HB3 ARG A 41 -1.459 -6.075 -5.549 1.00 43.13 H new ATOM 0 HG2 ARG A 41 0.754 -5.853 -6.729 1.00 73.42 H new ATOM 0 HG3 ARG A 41 0.725 -4.134 -6.385 1.00 73.42 H new ATOM 0 HD2 ARG A 41 0.411 -4.820 -3.899 1.00 42.11 H new ATOM 0 HD3 ARG A 41 0.875 -6.431 -4.409 1.00 42.11 H new ATOM 0 HE ARG A 41 2.607 -4.001 -4.469 1.00 61.41 H new ATOM 0 HH11 ARG A 41 2.235 -7.494 -4.928 1.00 52.33 H new ATOM 0 HH12 ARG A 41 3.973 -7.799 -4.835 1.00 52.33 H new ATOM 0 HH21 ARG A 41 4.810 -4.407 -4.309 1.00 31.11 H new ATOM 0 HH22 ARG A 41 5.428 -6.053 -4.485 1.00 31.11 H new ATOM 650 N SER A 42 -3.996 -4.307 -8.104 1.00 11.41 N ATOM 651 CA SER A 42 -5.461 -4.343 -8.178 1.00 5.10 C ATOM 652 C SER A 42 -6.104 -3.740 -6.922 1.00 63.13 C ATOM 653 O SER A 42 -7.279 -3.977 -6.632 1.00 34.23 O ATOM 654 CB SER A 42 -5.937 -5.790 -8.398 1.00 64.42 C ATOM 655 OG SER A 42 -7.349 -5.874 -8.511 1.00 11.14 O ATOM 0 H SER A 42 -3.564 -3.656 -8.760 1.00 11.41 H new ATOM 0 HA SER A 42 -5.776 -3.733 -9.025 1.00 5.10 H new ATOM 0 HB2 SER A 42 -5.477 -6.190 -9.302 1.00 64.42 H new ATOM 0 HB3 SER A 42 -5.602 -6.412 -7.568 1.00 64.42 H new ATOM 0 HG SER A 42 -7.765 -5.251 -7.879 1.00 11.14 H new ATOM 661 N LEU A 43 -5.345 -2.931 -6.205 1.00 23.41 N ATOM 662 CA LEU A 43 -5.822 -2.309 -4.977 1.00 74.12 C ATOM 663 C LEU A 43 -6.258 -0.867 -5.228 1.00 4.43 C ATOM 664 O LEU A 43 -5.683 -0.180 -6.076 1.00 14.54 O ATOM 665 CB LEU A 43 -4.714 -2.345 -3.924 1.00 34.40 C ATOM 666 CG LEU A 43 -4.396 -3.729 -3.362 1.00 11.21 C ATOM 667 CD1 LEU A 43 -3.016 -3.743 -2.727 1.00 42.33 C ATOM 668 CD2 LEU A 43 -5.442 -4.128 -2.337 1.00 24.45 C ATOM 0 H LEU A 43 -4.386 -2.686 -6.453 1.00 23.41 H new ATOM 0 HA LEU A 43 -6.687 -2.866 -4.617 1.00 74.12 H new ATOM 0 HB2 LEU A 43 -3.806 -1.930 -4.361 1.00 34.40 H new ATOM 0 HB3 LEU A 43 -4.998 -1.692 -3.099 1.00 34.40 H new ATOM 0 HG LEU A 43 -4.409 -4.446 -4.183 1.00 11.21 H new ATOM 0 HD11 LEU A 43 -2.807 -4.737 -2.332 1.00 42.33 H new ATOM 0 HD12 LEU A 43 -2.268 -3.486 -3.477 1.00 42.33 H new ATOM 0 HD13 LEU A 43 -2.981 -3.016 -1.916 1.00 42.33 H new ATOM 0 HD21 LEU A 43 -5.206 -5.116 -1.942 1.00 24.45 H new ATOM 0 HD22 LEU A 43 -5.448 -3.404 -1.522 1.00 24.45 H new ATOM 0 HD23 LEU A 43 -6.424 -4.151 -2.809 1.00 24.45 H new ATOM 680 N PRO A 44 -7.301 -0.401 -4.520 1.00 71.34 N ATOM 681 CA PRO A 44 -7.747 0.995 -4.586 1.00 13.51 C ATOM 682 C PRO A 44 -6.680 1.954 -4.061 1.00 31.43 C ATOM 683 O PRO A 44 -6.006 1.664 -3.069 1.00 35.11 O ATOM 684 CB PRO A 44 -8.987 1.030 -3.683 1.00 74.03 C ATOM 685 CG PRO A 44 -9.408 -0.393 -3.542 1.00 74.12 C ATOM 686 CD PRO A 44 -8.144 -1.201 -3.619 1.00 65.31 C ATOM 0 HA PRO A 44 -7.950 1.310 -5.609 1.00 13.51 H new ATOM 0 HB2 PRO A 44 -8.755 1.470 -2.713 1.00 74.03 H new ATOM 0 HB3 PRO A 44 -9.780 1.633 -4.126 1.00 74.03 H new ATOM 0 HG2 PRO A 44 -9.921 -0.557 -2.594 1.00 74.12 H new ATOM 0 HG3 PRO A 44 -10.102 -0.676 -4.333 1.00 74.12 H new ATOM 0 HD2 PRO A 44 -7.684 -1.326 -2.639 1.00 65.31 H new ATOM 0 HD3 PRO A 44 -8.326 -2.200 -4.016 1.00 65.31 H new ATOM 694 N VAL A 45 -6.542 3.100 -4.716 1.00 72.21 N ATOM 695 CA VAL A 45 -5.487 4.052 -4.384 1.00 1.04 C ATOM 696 C VAL A 45 -6.007 5.183 -3.502 1.00 1.41 C ATOM 697 O VAL A 45 -5.230 5.963 -2.953 1.00 14.32 O ATOM 698 CB VAL A 45 -4.848 4.645 -5.661 1.00 45.42 C ATOM 699 CG1 VAL A 45 -4.176 3.552 -6.478 1.00 1.04 C ATOM 700 CG2 VAL A 45 -5.892 5.369 -6.500 1.00 41.14 C ATOM 0 H VAL A 45 -7.148 3.394 -5.482 1.00 72.21 H new ATOM 0 HA VAL A 45 -4.728 3.501 -3.829 1.00 1.04 H new ATOM 0 HB VAL A 45 -4.090 5.368 -5.359 1.00 45.42 H new ATOM 0 HG11 VAL A 45 -3.732 3.988 -7.373 1.00 1.04 H new ATOM 0 HG12 VAL A 45 -3.397 3.078 -5.881 1.00 1.04 H new ATOM 0 HG13 VAL A 45 -4.917 2.806 -6.767 1.00 1.04 H new ATOM 0 HG21 VAL A 45 -5.421 5.778 -7.393 1.00 41.14 H new ATOM 0 HG22 VAL A 45 -6.675 4.668 -6.791 1.00 41.14 H new ATOM 0 HG23 VAL A 45 -6.329 6.179 -5.917 1.00 41.14 H new ATOM 710 N SER A 46 -7.321 5.271 -3.372 1.00 10.22 N ATOM 711 CA SER A 46 -7.928 6.284 -2.530 1.00 24.13 C ATOM 712 C SER A 46 -7.921 5.831 -1.073 1.00 74.04 C ATOM 713 O SER A 46 -8.097 4.646 -0.782 1.00 11.31 O ATOM 714 CB SER A 46 -9.355 6.558 -2.998 1.00 61.52 C ATOM 715 OG SER A 46 -9.956 7.614 -2.265 1.00 42.55 O ATOM 0 H SER A 46 -7.985 4.653 -3.839 1.00 10.22 H new ATOM 0 HA SER A 46 -7.350 7.205 -2.607 1.00 24.13 H new ATOM 0 HB2 SER A 46 -9.348 6.810 -4.059 1.00 61.52 H new ATOM 0 HB3 SER A 46 -9.953 5.653 -2.889 1.00 61.52 H new ATOM 0 HG SER A 46 -10.868 7.762 -2.593 1.00 42.55 H new ATOM 721 N GLY A 47 -7.701 6.772 -0.169 1.00 40.14 N ATOM 722 CA GLY A 47 -7.653 6.451 1.239 1.00 42.03 C ATOM 723 C GLY A 47 -6.518 7.163 1.940 1.00 45.11 C ATOM 724 O GLY A 47 -5.650 7.747 1.287 1.00 45.01 O ATOM 0 H GLY A 47 -7.554 7.757 -0.388 1.00 40.14 H new ATOM 0 HA2 GLY A 47 -8.598 6.726 1.707 1.00 42.03 H new ATOM 0 HA3 GLY A 47 -7.538 5.374 1.362 1.00 42.03 H new ATOM 728 N THR A 48 -6.525 7.129 3.262 1.00 15.20 N ATOM 729 CA THR A 48 -5.480 7.768 4.047 1.00 21.40 C ATOM 730 C THR A 48 -4.182 6.963 3.983 1.00 61.22 C ATOM 731 O THR A 48 -4.197 5.786 3.626 1.00 42.25 O ATOM 732 CB THR A 48 -5.917 7.935 5.515 1.00 30.33 C ATOM 733 OG1 THR A 48 -6.426 6.693 6.023 1.00 62.53 O ATOM 734 CG2 THR A 48 -6.980 9.015 5.645 1.00 70.50 C ATOM 0 H THR A 48 -7.244 6.665 3.816 1.00 15.20 H new ATOM 0 HA THR A 48 -5.304 8.755 3.619 1.00 21.40 H new ATOM 0 HB THR A 48 -5.045 8.234 6.097 1.00 30.33 H new ATOM 0 HG1 THR A 48 -6.699 6.809 6.957 1.00 62.53 H new ATOM 0 HG21 THR A 48 -7.272 9.114 6.690 1.00 70.50 H new ATOM 0 HG22 THR A 48 -6.580 9.964 5.289 1.00 70.50 H new ATOM 0 HG23 THR A 48 -7.851 8.742 5.049 1.00 70.50 H new ATOM 742 N LYS A 49 -3.066 7.600 4.338 1.00 42.00 N ATOM 743 CA LYS A 49 -1.753 6.961 4.252 1.00 73.52 C ATOM 744 C LYS A 49 -1.736 5.636 5.010 1.00 41.20 C ATOM 745 O LYS A 49 -1.347 4.604 4.467 1.00 33.30 O ATOM 746 CB LYS A 49 -0.666 7.882 4.813 1.00 42.23 C ATOM 747 CG LYS A 49 0.737 7.312 4.677 1.00 23.13 C ATOM 748 CD LYS A 49 1.739 8.065 5.532 1.00 35.43 C ATOM 749 CE LYS A 49 3.134 7.491 5.369 1.00 13.53 C ATOM 750 NZ LYS A 49 4.080 8.014 6.390 1.00 32.31 N ATOM 0 H LYS A 49 -3.045 8.558 4.688 1.00 42.00 H new ATOM 0 HA LYS A 49 -1.551 6.766 3.199 1.00 73.52 H new ATOM 0 HB2 LYS A 49 -0.712 8.842 4.298 1.00 42.23 H new ATOM 0 HB3 LYS A 49 -0.871 8.075 5.866 1.00 42.23 H new ATOM 0 HG2 LYS A 49 0.731 6.261 4.965 1.00 23.13 H new ATOM 0 HG3 LYS A 49 1.046 7.354 3.633 1.00 23.13 H new ATOM 0 HD2 LYS A 49 1.741 9.119 5.253 1.00 35.43 H new ATOM 0 HD3 LYS A 49 1.441 8.013 6.579 1.00 35.43 H new ATOM 0 HE2 LYS A 49 3.089 6.404 5.441 1.00 13.53 H new ATOM 0 HE3 LYS A 49 3.509 7.729 4.373 1.00 13.53 H new ATOM 0 HZ1 LYS A 49 5.057 7.850 6.074 1.00 32.31 H new ATOM 0 HZ2 LYS A 49 3.924 9.034 6.518 1.00 32.31 H new ATOM 0 HZ3 LYS A 49 3.922 7.524 7.293 1.00 32.31 H new ATOM 764 N THR A 50 -2.177 5.678 6.263 1.00 41.11 N ATOM 765 CA THR A 50 -2.199 4.496 7.115 1.00 51.25 C ATOM 766 C THR A 50 -3.065 3.398 6.501 1.00 13.40 C ATOM 767 O THR A 50 -2.698 2.222 6.513 1.00 72.30 O ATOM 768 CB THR A 50 -2.723 4.849 8.522 1.00 24.44 C ATOM 769 OG1 THR A 50 -2.051 6.021 9.008 1.00 64.30 O ATOM 770 CG2 THR A 50 -2.499 3.696 9.493 1.00 4.11 C ATOM 0 H THR A 50 -2.526 6.524 6.713 1.00 41.11 H new ATOM 0 HA THR A 50 -1.177 4.128 7.200 1.00 51.25 H new ATOM 0 HB THR A 50 -3.794 5.039 8.451 1.00 24.44 H new ATOM 0 HG1 THR A 50 -2.387 6.244 9.901 1.00 64.30 H new ATOM 0 HG21 THR A 50 -2.877 3.971 10.478 1.00 4.11 H new ATOM 0 HG22 THR A 50 -3.026 2.812 9.135 1.00 4.11 H new ATOM 0 HG23 THR A 50 -1.433 3.480 9.561 1.00 4.11 H new ATOM 778 N GLU A 51 -4.203 3.801 5.935 1.00 23.50 N ATOM 779 CA GLU A 51 -5.106 2.869 5.274 1.00 73.52 C ATOM 780 C GLU A 51 -4.415 2.188 4.100 1.00 1.33 C ATOM 781 O GLU A 51 -4.514 0.973 3.934 1.00 44.21 O ATOM 782 CB GLU A 51 -6.358 3.599 4.786 1.00 23.10 C ATOM 783 CG GLU A 51 -7.631 3.176 5.498 1.00 5.35 C ATOM 784 CD GLU A 51 -7.972 1.720 5.260 1.00 61.04 C ATOM 785 OE1 GLU A 51 -8.366 1.375 4.126 1.00 70.54 O ATOM 786 OE2 GLU A 51 -7.863 0.914 6.207 1.00 73.24 O ATOM 0 H GLU A 51 -4.519 4.771 5.923 1.00 23.50 H new ATOM 0 HA GLU A 51 -5.396 2.107 5.997 1.00 73.52 H new ATOM 0 HB2 GLU A 51 -6.217 4.672 4.920 1.00 23.10 H new ATOM 0 HB3 GLU A 51 -6.476 3.424 3.717 1.00 23.10 H new ATOM 0 HG2 GLU A 51 -7.520 3.349 6.568 1.00 5.35 H new ATOM 0 HG3 GLU A 51 -8.458 3.800 5.158 1.00 5.35 H new ATOM 793 N LEU A 52 -3.707 2.977 3.298 1.00 12.20 N ATOM 794 CA LEU A 52 -2.989 2.455 2.141 1.00 71.14 C ATOM 795 C LEU A 52 -1.907 1.470 2.578 1.00 20.41 C ATOM 796 O LEU A 52 -1.738 0.411 1.971 1.00 2.22 O ATOM 797 CB LEU A 52 -2.356 3.597 1.336 1.00 33.45 C ATOM 798 CG LEU A 52 -3.310 4.720 0.920 1.00 63.20 C ATOM 799 CD1 LEU A 52 -2.577 5.758 0.086 1.00 11.41 C ATOM 800 CD2 LEU A 52 -4.505 4.165 0.161 1.00 44.44 C ATOM 0 H LEU A 52 -3.615 3.984 3.429 1.00 12.20 H new ATOM 0 HA LEU A 52 -3.707 1.933 1.508 1.00 71.14 H new ATOM 0 HB2 LEU A 52 -1.549 4.030 1.927 1.00 33.45 H new ATOM 0 HB3 LEU A 52 -1.904 3.177 0.438 1.00 33.45 H new ATOM 0 HG LEU A 52 -3.682 5.204 1.823 1.00 63.20 H new ATOM 0 HD11 LEU A 52 -3.270 6.549 -0.201 1.00 11.41 H new ATOM 0 HD12 LEU A 52 -1.761 6.184 0.670 1.00 11.41 H new ATOM 0 HD13 LEU A 52 -2.173 5.286 -0.810 1.00 11.41 H new ATOM 0 HD21 LEU A 52 -5.167 4.983 -0.123 1.00 44.44 H new ATOM 0 HD22 LEU A 52 -4.159 3.650 -0.735 1.00 44.44 H new ATOM 0 HD23 LEU A 52 -5.046 3.464 0.797 1.00 44.44 H new ATOM 812 N ILE A 53 -1.190 1.820 3.644 1.00 12.33 N ATOM 813 CA ILE A 53 -0.139 0.961 4.182 1.00 52.45 C ATOM 814 C ILE A 53 -0.709 -0.385 4.624 1.00 51.31 C ATOM 815 O ILE A 53 -0.218 -1.440 4.218 1.00 3.42 O ATOM 816 CB ILE A 53 0.581 1.625 5.377 1.00 22.53 C ATOM 817 CG1 ILE A 53 1.256 2.926 4.937 1.00 72.34 C ATOM 818 CG2 ILE A 53 1.607 0.676 5.986 1.00 53.24 C ATOM 819 CD1 ILE A 53 1.903 3.692 6.072 1.00 1.14 C ATOM 0 H ILE A 53 -1.319 2.695 4.153 1.00 12.33 H new ATOM 0 HA ILE A 53 0.584 0.803 3.382 1.00 52.45 H new ATOM 0 HB ILE A 53 -0.164 1.857 6.138 1.00 22.53 H new ATOM 0 HG12 ILE A 53 2.013 2.696 4.188 1.00 72.34 H new ATOM 0 HG13 ILE A 53 0.515 3.564 4.456 1.00 72.34 H new ATOM 0 HG21 ILE A 53 2.101 1.165 6.825 1.00 53.24 H new ATOM 0 HG22 ILE A 53 1.105 -0.226 6.336 1.00 53.24 H new ATOM 0 HG23 ILE A 53 2.349 0.410 5.233 1.00 53.24 H new ATOM 0 HD11 ILE A 53 2.360 4.602 5.683 1.00 1.14 H new ATOM 0 HD12 ILE A 53 1.147 3.954 6.812 1.00 1.14 H new ATOM 0 HD13 ILE A 53 2.668 3.072 6.539 1.00 1.14 H new ATOM 831 N GLU A 54 -1.754 -0.344 5.443 1.00 0.41 N ATOM 832 CA GLU A 54 -2.364 -1.568 5.950 1.00 54.23 C ATOM 833 C GLU A 54 -3.037 -2.350 4.831 1.00 23.40 C ATOM 834 O GLU A 54 -3.083 -3.579 4.864 1.00 74.51 O ATOM 835 CB GLU A 54 -3.374 -1.260 7.052 1.00 12.14 C ATOM 836 CG GLU A 54 -2.744 -0.659 8.292 1.00 31.43 C ATOM 837 CD GLU A 54 -3.676 -0.675 9.478 1.00 31.42 C ATOM 838 OE1 GLU A 54 -3.771 -1.726 10.147 1.00 4.23 O ATOM 839 OE2 GLU A 54 -4.309 0.358 9.759 1.00 51.14 O ATOM 0 H GLU A 54 -2.194 0.517 5.768 1.00 0.41 H new ATOM 0 HA GLU A 54 -1.566 -2.181 6.370 1.00 54.23 H new ATOM 0 HB2 GLU A 54 -4.125 -0.572 6.665 1.00 12.14 H new ATOM 0 HB3 GLU A 54 -3.894 -2.178 7.326 1.00 12.14 H new ATOM 0 HG2 GLU A 54 -1.837 -1.211 8.539 1.00 31.43 H new ATOM 0 HG3 GLU A 54 -2.445 0.368 8.083 1.00 31.43 H new ATOM 846 N ARG A 55 -3.543 -1.633 3.837 1.00 34.12 N ATOM 847 CA ARG A 55 -4.165 -2.254 2.674 1.00 72.42 C ATOM 848 C ARG A 55 -3.157 -3.148 1.963 1.00 41.11 C ATOM 849 O ARG A 55 -3.484 -4.249 1.520 1.00 25.30 O ATOM 850 CB ARG A 55 -4.682 -1.171 1.727 1.00 63.32 C ATOM 851 CG ARG A 55 -5.556 -1.684 0.593 1.00 52.30 C ATOM 852 CD ARG A 55 -6.244 -0.530 -0.114 1.00 35.31 C ATOM 853 NE ARG A 55 -7.007 0.292 0.826 1.00 73.04 N ATOM 854 CZ ARG A 55 -7.428 1.532 0.580 1.00 74.00 C ATOM 855 NH1 ARG A 55 -7.173 2.109 -0.585 1.00 41.01 N ATOM 856 NH2 ARG A 55 -8.094 2.202 1.512 1.00 63.21 N ATOM 0 H ARG A 55 -3.535 -0.613 3.813 1.00 34.12 H new ATOM 0 HA ARG A 55 -5.006 -2.868 2.997 1.00 72.42 H new ATOM 0 HB2 ARG A 55 -5.251 -0.443 2.305 1.00 63.32 H new ATOM 0 HB3 ARG A 55 -3.829 -0.643 1.300 1.00 63.32 H new ATOM 0 HG2 ARG A 55 -4.948 -2.243 -0.118 1.00 52.30 H new ATOM 0 HG3 ARG A 55 -6.303 -2.374 0.986 1.00 52.30 H new ATOM 0 HD2 ARG A 55 -5.499 0.086 -0.618 1.00 35.31 H new ATOM 0 HD3 ARG A 55 -6.910 -0.918 -0.884 1.00 35.31 H new ATOM 0 HE ARG A 55 -7.233 -0.113 1.734 1.00 73.04 H new ATOM 0 HH11 ARG A 55 -6.651 1.604 -1.301 1.00 41.01 H new ATOM 0 HH12 ARG A 55 -7.499 3.059 -0.766 1.00 41.01 H new ATOM 0 HH21 ARG A 55 -8.283 1.768 2.415 1.00 63.21 H new ATOM 0 HH22 ARG A 55 -8.417 3.151 1.325 1.00 63.21 H new ATOM 870 N LEU A 56 -1.922 -2.667 1.878 1.00 4.03 N ATOM 871 CA LEU A 56 -0.836 -3.445 1.305 1.00 44.24 C ATOM 872 C LEU A 56 -0.483 -4.620 2.213 1.00 24.53 C ATOM 873 O LEU A 56 -0.317 -5.747 1.745 1.00 74.51 O ATOM 874 CB LEU A 56 0.398 -2.563 1.082 1.00 64.44 C ATOM 875 CG LEU A 56 0.267 -1.526 -0.034 1.00 14.34 C ATOM 876 CD1 LEU A 56 1.475 -0.603 -0.048 1.00 40.21 C ATOM 877 CD2 LEU A 56 0.112 -2.215 -1.380 1.00 1.32 C ATOM 0 H LEU A 56 -1.650 -1.738 2.201 1.00 4.03 H new ATOM 0 HA LEU A 56 -1.166 -3.834 0.342 1.00 44.24 H new ATOM 0 HB2 LEU A 56 0.626 -2.044 2.013 1.00 64.44 H new ATOM 0 HB3 LEU A 56 1.249 -3.207 0.859 1.00 64.44 H new ATOM 0 HG LEU A 56 -0.623 -0.926 0.155 1.00 14.34 H new ATOM 0 HD11 LEU A 56 1.365 0.129 -0.849 1.00 40.21 H new ATOM 0 HD12 LEU A 56 1.549 -0.086 0.909 1.00 40.21 H new ATOM 0 HD13 LEU A 56 2.379 -1.189 -0.214 1.00 40.21 H new ATOM 0 HD21 LEU A 56 0.020 -1.464 -2.165 1.00 1.32 H new ATOM 0 HD22 LEU A 56 0.986 -2.837 -1.573 1.00 1.32 H new ATOM 0 HD23 LEU A 56 -0.781 -2.839 -1.368 1.00 1.32 H new ATOM 889 N ARG A 57 -0.395 -4.356 3.513 1.00 12.42 N ATOM 890 CA ARG A 57 0.008 -5.379 4.478 1.00 23.30 C ATOM 891 C ARG A 57 -1.033 -6.494 4.576 1.00 14.13 C ATOM 892 O ARG A 57 -0.686 -7.654 4.778 1.00 45.53 O ATOM 893 CB ARG A 57 0.259 -4.764 5.861 1.00 62.13 C ATOM 894 CG ARG A 57 1.296 -3.649 5.854 1.00 30.21 C ATOM 895 CD ARG A 57 1.759 -3.290 7.259 1.00 70.12 C ATOM 896 NE ARG A 57 0.645 -3.005 8.163 1.00 53.03 N ATOM 897 CZ ARG A 57 0.705 -2.151 9.185 1.00 11.34 C ATOM 898 NH1 ARG A 57 1.799 -1.427 9.398 1.00 30.21 N ATOM 899 NH2 ARG A 57 -0.345 -2.016 9.986 1.00 4.13 N ATOM 0 H ARG A 57 -0.597 -3.445 3.924 1.00 12.42 H new ATOM 0 HA ARG A 57 0.940 -5.815 4.118 1.00 23.30 H new ATOM 0 HB2 ARG A 57 -0.680 -4.372 6.251 1.00 62.13 H new ATOM 0 HB3 ARG A 57 0.586 -5.548 6.544 1.00 62.13 H new ATOM 0 HG2 ARG A 57 2.155 -3.957 5.257 1.00 30.21 H new ATOM 0 HG3 ARG A 57 0.875 -2.765 5.375 1.00 30.21 H new ATOM 0 HD2 ARG A 57 2.350 -4.112 7.664 1.00 70.12 H new ATOM 0 HD3 ARG A 57 2.414 -2.420 7.210 1.00 70.12 H new ATOM 0 HE ARG A 57 -0.236 -3.492 8.001 1.00 53.03 H new ATOM 0 HH11 ARG A 57 2.602 -1.522 8.777 1.00 30.21 H new ATOM 0 HH12 ARG A 57 1.835 -0.776 10.183 1.00 30.21 H new ATOM 0 HH21 ARG A 57 -1.189 -2.563 9.817 1.00 4.13 H new ATOM 0 HH22 ARG A 57 -0.308 -1.365 10.770 1.00 4.13 H new ATOM 913 N ALA A 58 -2.306 -6.142 4.428 1.00 34.05 N ATOM 914 CA ALA A 58 -3.381 -7.130 4.446 1.00 4.31 C ATOM 915 C ALA A 58 -3.413 -7.908 3.136 1.00 51.22 C ATOM 916 O ALA A 58 -3.777 -9.086 3.103 1.00 65.13 O ATOM 917 CB ALA A 58 -4.722 -6.457 4.704 1.00 1.44 C ATOM 0 H ALA A 58 -2.619 -5.181 4.294 1.00 34.05 H new ATOM 0 HA ALA A 58 -3.190 -7.832 5.257 1.00 4.31 H new ATOM 0 HB1 ALA A 58 -5.511 -7.209 4.714 1.00 1.44 H new ATOM 0 HB2 ALA A 58 -4.694 -5.948 5.667 1.00 1.44 H new ATOM 0 HB3 ALA A 58 -4.923 -5.731 3.916 1.00 1.44 H new ATOM 923 N TYR A 59 -3.024 -7.243 2.057 1.00 12.25 N ATOM 924 CA TYR A 59 -2.934 -7.886 0.755 1.00 62.40 C ATOM 925 C TYR A 59 -1.791 -8.896 0.744 1.00 40.43 C ATOM 926 O TYR A 59 -1.935 -10.007 0.244 1.00 4.20 O ATOM 927 CB TYR A 59 -2.732 -6.830 -0.336 1.00 44.22 C ATOM 928 CG TYR A 59 -2.591 -7.392 -1.732 1.00 42.21 C ATOM 929 CD1 TYR A 59 -3.701 -7.833 -2.442 1.00 42.05 C ATOM 930 CD2 TYR A 59 -1.346 -7.477 -2.340 1.00 73.14 C ATOM 931 CE1 TYR A 59 -3.572 -8.339 -3.722 1.00 63.13 C ATOM 932 CE2 TYR A 59 -1.210 -7.979 -3.617 1.00 1.20 C ATOM 933 CZ TYR A 59 -2.322 -8.411 -4.304 1.00 25.41 C ATOM 934 OH TYR A 59 -2.180 -8.913 -5.577 1.00 11.22 O ATOM 0 H TYR A 59 -2.765 -6.256 2.059 1.00 12.25 H new ATOM 0 HA TYR A 59 -3.864 -8.419 0.556 1.00 62.40 H new ATOM 0 HB2 TYR A 59 -3.577 -6.141 -0.319 1.00 44.22 H new ATOM 0 HB3 TYR A 59 -1.841 -6.248 -0.100 1.00 44.22 H new ATOM 0 HD1 TYR A 59 -4.679 -7.780 -1.987 1.00 42.05 H new ATOM 0 HD2 TYR A 59 -0.469 -7.144 -1.804 1.00 73.14 H new ATOM 0 HE1 TYR A 59 -4.444 -8.676 -4.263 1.00 63.13 H new ATOM 0 HE2 TYR A 59 -0.234 -8.033 -4.077 1.00 1.20 H new ATOM 0 HH TYR A 59 -1.234 -8.891 -5.834 1.00 11.22 H new ATOM 944 N GLN A 60 -0.662 -8.500 1.314 1.00 11.41 N ATOM 945 CA GLN A 60 0.506 -9.368 1.399 1.00 74.24 C ATOM 946 C GLN A 60 0.287 -10.455 2.453 1.00 45.21 C ATOM 947 O GLN A 60 0.798 -11.569 2.325 1.00 70.33 O ATOM 948 CB GLN A 60 1.747 -8.515 1.709 1.00 50.14 C ATOM 949 CG GLN A 60 3.073 -9.267 1.698 1.00 61.12 C ATOM 950 CD GLN A 60 3.398 -9.920 3.026 1.00 20.12 C ATOM 951 OE1 GLN A 60 2.974 -9.451 4.083 1.00 74.24 O ATOM 952 NE2 GLN A 60 4.171 -10.992 2.986 1.00 72.43 N ATOM 0 H GLN A 60 -0.529 -7.577 1.727 1.00 11.41 H new ATOM 0 HA GLN A 60 0.663 -9.872 0.445 1.00 74.24 H new ATOM 0 HB2 GLN A 60 1.802 -7.705 0.982 1.00 50.14 H new ATOM 0 HB3 GLN A 60 1.617 -8.056 2.689 1.00 50.14 H new ATOM 0 HG2 GLN A 60 3.044 -10.032 0.922 1.00 61.12 H new ATOM 0 HG3 GLN A 60 3.874 -8.576 1.434 1.00 61.12 H new ATOM 0 HE21 GLN A 60 4.501 -11.349 2.090 1.00 72.43 H new ATOM 0 HE22 GLN A 60 4.437 -11.462 3.852 1.00 72.43 H new ATOM 961 N ASP A 61 -0.504 -10.134 3.474 1.00 40.53 N ATOM 962 CA ASP A 61 -0.824 -11.081 4.545 1.00 3.12 C ATOM 963 C ASP A 61 -1.469 -12.344 3.992 1.00 62.24 C ATOM 964 O ASP A 61 -1.110 -13.451 4.376 1.00 42.13 O ATOM 965 CB ASP A 61 -1.765 -10.434 5.563 1.00 62.33 C ATOM 966 CG ASP A 61 -2.172 -11.380 6.679 1.00 34.05 C ATOM 967 OD1 ASP A 61 -1.372 -11.576 7.618 1.00 74.03 O ATOM 968 OD2 ASP A 61 -3.304 -11.911 6.636 1.00 34.14 O ATOM 0 H ASP A 61 -0.939 -9.218 3.584 1.00 40.53 H new ATOM 0 HA ASP A 61 0.111 -11.354 5.034 1.00 3.12 H new ATOM 0 HB2 ASP A 61 -1.278 -9.559 5.995 1.00 62.33 H new ATOM 0 HB3 ASP A 61 -2.659 -10.080 5.050 1.00 62.33 H new ATOM 973 N GLN A 62 -2.411 -12.168 3.071 1.00 61.41 N ATOM 974 CA GLN A 62 -3.133 -13.295 2.492 1.00 11.44 C ATOM 975 C GLN A 62 -2.290 -14.003 1.430 1.00 74.35 C ATOM 976 O GLN A 62 -2.671 -15.058 0.924 1.00 21.34 O ATOM 977 CB GLN A 62 -4.466 -12.827 1.900 1.00 31.21 C ATOM 978 CG GLN A 62 -4.324 -11.759 0.831 1.00 70.13 C ATOM 979 CD GLN A 62 -5.646 -11.113 0.476 1.00 24.34 C ATOM 980 OE1 GLN A 62 -6.353 -11.561 -0.427 1.00 13.32 O ATOM 981 NE2 GLN A 62 -5.991 -10.053 1.191 1.00 32.03 N ATOM 0 H GLN A 62 -2.692 -11.256 2.710 1.00 61.41 H new ATOM 0 HA GLN A 62 -3.338 -14.011 3.288 1.00 11.44 H new ATOM 0 HB2 GLN A 62 -4.985 -13.686 1.475 1.00 31.21 H new ATOM 0 HB3 GLN A 62 -5.094 -12.442 2.704 1.00 31.21 H new ATOM 0 HG2 GLN A 62 -3.631 -10.993 1.178 1.00 70.13 H new ATOM 0 HG3 GLN A 62 -3.888 -12.202 -0.064 1.00 70.13 H new ATOM 0 HE21 GLN A 62 -5.376 -9.714 1.931 1.00 32.03 H new ATOM 0 HE22 GLN A 62 -6.872 -9.575 1.002 1.00 32.03 H new