USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 289 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 36 CYS SG : rot 170:sc= -1.45 USER MOD Set 1.2: A 40 ASN : amide:sc= -0.406 K(o=-1.9,f=-0.93) USER MOD Single : A 27 LYS NZ :NH3+ 166:sc= -0.057 (180deg=-0.275) USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.0945 (180deg=-0.375) USER MOD Single : A 35 THR OG1 : rot 73:sc= 1.2 USER MOD Single : A 42 GLN : amide:sc= -0.307 X(o=-0.31,f=-0.77) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 143:sc= -0.0753 (180deg=-0.455) USER MOD Single : A 57 CYS SG : rot 180:sc= 0 USER MOD Single : A 58 MET CE :methyl 176:sc= -2! (180deg=-2.15!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -2.528 2.533 -5.562 1.00 0.00 N ATOM 400 CA LYS A 27 -3.503 1.861 -6.414 1.00 0.00 C ATOM 401 C LYS A 27 -3.674 0.388 -6.018 1.00 0.00 C ATOM 402 O LYS A 27 -4.802 -0.090 -5.899 1.00 0.00 O ATOM 403 CB LYS A 27 -3.093 1.969 -7.885 1.00 0.00 C ATOM 404 CG LYS A 27 -4.048 1.270 -8.840 1.00 0.00 C ATOM 405 CD LYS A 27 -3.661 1.504 -10.292 1.00 0.00 C ATOM 406 CE LYS A 27 -2.295 0.916 -10.613 1.00 0.00 C ATOM 407 NZ LYS A 27 -2.251 -0.553 -10.372 1.00 0.00 N ATOM 0 HA LYS A 27 -4.462 2.359 -6.276 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.027 3.022 -8.158 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.096 1.545 -8.007 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -4.052 0.200 -8.632 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.062 1.632 -8.671 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.411 1.058 -10.945 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.654 2.574 -10.499 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -2.048 1.120 -11.655 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.536 1.407 -10.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -1.401 -0.953 -10.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -2.224 -0.736 -9.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.098 -0.997 -10.781 1.00 0.00 H new ATOM 421 N PRO A 28 -2.564 -0.357 -5.809 1.00 0.00 N ATOM 422 CA PRO A 28 -2.633 -1.775 -5.431 1.00 0.00 C ATOM 423 C PRO A 28 -3.500 -2.018 -4.197 1.00 0.00 C ATOM 424 O PRO A 28 -4.200 -3.028 -4.112 1.00 0.00 O ATOM 425 CB PRO A 28 -1.177 -2.147 -5.140 1.00 0.00 C ATOM 426 CG PRO A 28 -0.369 -1.166 -5.914 1.00 0.00 C ATOM 427 CD PRO A 28 -1.166 0.108 -5.928 1.00 0.00 C ATOM 0 HA PRO A 28 -3.091 -2.374 -6.218 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.959 -2.085 -4.074 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.961 -3.169 -5.450 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.606 -1.011 -5.451 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -0.187 -1.524 -6.927 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.889 0.763 -5.102 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -1.007 0.670 -6.848 1.00 0.00 H new ATOM 435 N GLU A 29 -3.448 -1.093 -3.242 1.00 0.00 N ATOM 436 CA GLU A 29 -4.234 -1.217 -2.016 1.00 0.00 C ATOM 437 C GLU A 29 -5.725 -1.278 -2.335 1.00 0.00 C ATOM 438 O GLU A 29 -6.471 -2.038 -1.718 1.00 0.00 O ATOM 439 CB GLU A 29 -3.954 -0.044 -1.075 1.00 0.00 C ATOM 440 CG GLU A 29 -4.431 -0.284 0.348 1.00 0.00 C ATOM 441 CD GLU A 29 -3.766 -1.484 0.992 1.00 0.00 C ATOM 442 OE1 GLU A 29 -2.599 -1.359 1.419 1.00 0.00 O ATOM 443 OE2 GLU A 29 -4.411 -2.551 1.067 1.00 0.00 O ATOM 0 H GLU A 29 -2.873 -0.252 -3.292 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.941 -2.144 -1.522 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -2.882 0.154 -1.062 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.439 0.850 -1.467 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -4.231 0.603 0.949 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -5.511 -0.430 0.345 1.00 0.00 H new ATOM 450 N LYS A 30 -6.151 -0.469 -3.301 1.00 0.00 N ATOM 451 CA LYS A 30 -7.551 -0.428 -3.707 1.00 0.00 C ATOM 452 C LYS A 30 -7.973 -1.763 -4.312 1.00 0.00 C ATOM 453 O LYS A 30 -9.109 -2.204 -4.141 1.00 0.00 O ATOM 454 CB LYS A 30 -7.772 0.707 -4.713 1.00 0.00 C ATOM 455 CG LYS A 30 -9.233 0.948 -5.066 1.00 0.00 C ATOM 456 CD LYS A 30 -9.672 0.103 -6.251 1.00 0.00 C ATOM 457 CE LYS A 30 -11.106 0.408 -6.648 1.00 0.00 C ATOM 458 NZ LYS A 30 -11.280 1.835 -7.038 1.00 0.00 N ATOM 0 H LYS A 30 -5.545 0.168 -3.818 1.00 0.00 H new ATOM 0 HA LYS A 30 -8.165 -0.243 -2.825 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.351 1.626 -4.306 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -7.221 0.481 -5.626 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -9.858 0.718 -4.203 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.383 2.003 -5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -9.011 0.289 -7.097 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.579 -0.954 -6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -11.398 -0.234 -7.479 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -11.771 0.175 -5.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -12.169 1.945 -7.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -11.310 2.427 -6.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -10.483 2.131 -7.636 1.00 0.00 H new ATOM 472 N GLU A 31 -7.046 -2.401 -5.020 1.00 0.00 N ATOM 473 CA GLU A 31 -7.313 -3.687 -5.652 1.00 0.00 C ATOM 474 C GLU A 31 -7.551 -4.769 -4.603 1.00 0.00 C ATOM 475 O GLU A 31 -8.592 -5.427 -4.600 1.00 0.00 O ATOM 476 CB GLU A 31 -6.140 -4.086 -6.550 1.00 0.00 C ATOM 477 CG GLU A 31 -6.353 -5.402 -7.281 1.00 0.00 C ATOM 478 CD GLU A 31 -5.140 -5.822 -8.089 1.00 0.00 C ATOM 479 OE1 GLU A 31 -4.997 -5.348 -9.236 1.00 0.00 O ATOM 480 OE2 GLU A 31 -4.334 -6.626 -7.575 1.00 0.00 O ATOM 0 H GLU A 31 -6.101 -2.047 -5.170 1.00 0.00 H new ATOM 0 HA GLU A 31 -8.213 -3.588 -6.258 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.969 -3.297 -7.282 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -5.237 -4.159 -5.943 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.591 -6.181 -6.557 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -7.213 -5.310 -7.944 1.00 0.00 H new ATOM 487 N GLU A 32 -6.579 -4.945 -3.713 1.00 0.00 N ATOM 488 CA GLU A 32 -6.677 -5.950 -2.659 1.00 0.00 C ATOM 489 C GLU A 32 -7.905 -5.713 -1.786 1.00 0.00 C ATOM 490 O GLU A 32 -8.548 -6.661 -1.334 1.00 0.00 O ATOM 491 CB GLU A 32 -5.412 -5.940 -1.795 1.00 0.00 C ATOM 492 CG GLU A 32 -4.143 -6.262 -2.569 1.00 0.00 C ATOM 493 CD GLU A 32 -2.906 -6.250 -1.691 1.00 0.00 C ATOM 494 OE1 GLU A 32 -2.294 -5.171 -1.542 1.00 0.00 O ATOM 495 OE2 GLU A 32 -2.551 -7.320 -1.152 1.00 0.00 O ATOM 0 H GLU A 32 -5.714 -4.405 -3.700 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.778 -6.926 -3.134 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.306 -4.959 -1.332 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.528 -6.663 -0.987 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.244 -7.242 -3.034 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.019 -5.538 -3.375 1.00 0.00 H new ATOM 502 N ARG A 33 -8.226 -4.444 -1.555 1.00 0.00 N ATOM 503 CA ARG A 33 -9.378 -4.084 -0.736 1.00 0.00 C ATOM 504 C ARG A 33 -10.672 -4.581 -1.373 1.00 0.00 C ATOM 505 O ARG A 33 -11.461 -5.282 -0.738 1.00 0.00 O ATOM 506 CB ARG A 33 -9.440 -2.567 -0.544 1.00 0.00 C ATOM 507 CG ARG A 33 -10.493 -2.121 0.458 1.00 0.00 C ATOM 508 CD ARG A 33 -10.599 -0.606 0.515 1.00 0.00 C ATOM 509 NE ARG A 33 -11.125 -0.050 -0.729 1.00 0.00 N ATOM 510 CZ ARG A 33 -11.420 1.235 -0.897 1.00 0.00 C ATOM 511 NH1 ARG A 33 -11.234 2.099 0.093 1.00 0.00 N ATOM 512 NH2 ARG A 33 -11.900 1.660 -2.059 1.00 0.00 N ATOM 0 H ARG A 33 -7.705 -3.648 -1.923 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.265 -4.561 0.237 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.464 -2.211 -0.215 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.643 -2.096 -1.506 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.459 -2.545 0.185 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.243 -2.507 1.446 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.246 -0.318 1.344 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.616 -0.180 0.716 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.274 -0.684 -1.514 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -10.863 1.778 0.987 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -11.462 3.084 -0.040 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -12.043 1.000 -2.824 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.126 2.646 -2.187 1.00 0.00 H new ATOM 526 N ASP A 34 -10.883 -4.215 -2.635 1.00 0.00 N ATOM 527 CA ASP A 34 -12.082 -4.620 -3.362 1.00 0.00 C ATOM 528 C ASP A 34 -12.196 -6.140 -3.424 1.00 0.00 C ATOM 529 O ASP A 34 -13.295 -6.692 -3.369 1.00 0.00 O ATOM 530 CB ASP A 34 -12.063 -4.044 -4.779 1.00 0.00 C ATOM 531 CG ASP A 34 -13.328 -4.363 -5.551 1.00 0.00 C ATOM 532 OD1 ASP A 34 -13.372 -5.425 -6.207 1.00 0.00 O ATOM 533 OD2 ASP A 34 -14.275 -3.551 -5.500 1.00 0.00 O ATOM 0 H ASP A 34 -10.238 -3.638 -3.175 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.948 -4.230 -2.827 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.936 -2.963 -4.727 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -11.202 -4.441 -5.318 1.00 0.00 H new ATOM 538 N THR A 35 -11.052 -6.809 -3.535 1.00 0.00 N ATOM 539 CA THR A 35 -11.021 -8.264 -3.607 1.00 0.00 C ATOM 540 C THR A 35 -11.573 -8.892 -2.331 1.00 0.00 C ATOM 541 O THR A 35 -12.463 -9.743 -2.381 1.00 0.00 O ATOM 542 CB THR A 35 -9.590 -8.781 -3.845 1.00 0.00 C ATOM 543 OG1 THR A 35 -9.019 -8.130 -4.986 1.00 0.00 O ATOM 544 CG2 THR A 35 -9.586 -10.286 -4.062 1.00 0.00 C ATOM 0 H THR A 35 -10.135 -6.365 -3.577 1.00 0.00 H new ATOM 0 HA THR A 35 -11.650 -8.553 -4.449 1.00 0.00 H new ATOM 0 HB THR A 35 -8.995 -8.556 -2.960 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.805 -7.201 -4.759 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.564 -10.627 -4.228 1.00 0.00 H new ATOM 0 HG22 THR A 35 -9.996 -10.782 -3.182 1.00 0.00 H new ATOM 0 HG23 THR A 35 -10.196 -10.530 -4.932 1.00 0.00 H new ATOM 552 N CYS A 36 -11.042 -8.465 -1.189 1.00 0.00 N ATOM 553 CA CYS A 36 -11.480 -8.984 0.101 1.00 0.00 C ATOM 554 C CYS A 36 -12.968 -8.719 0.317 1.00 0.00 C ATOM 555 O CYS A 36 -13.689 -9.567 0.842 1.00 0.00 O ATOM 556 CB CYS A 36 -10.667 -8.354 1.232 1.00 0.00 C ATOM 557 SG CYS A 36 -11.046 -9.018 2.870 1.00 0.00 S ATOM 0 H CYS A 36 -10.307 -7.760 -1.132 1.00 0.00 H new ATOM 0 HA CYS A 36 -11.317 -10.062 0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -9.606 -8.501 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -10.844 -7.279 1.237 1.00 0.00 H new ATOM 0 HG CYS A 36 -10.170 -8.585 3.727 1.00 0.00 H new ATOM 563 N ILE A 37 -13.418 -7.537 -0.091 1.00 0.00 N ATOM 564 CA ILE A 37 -14.820 -7.162 0.054 1.00 0.00 C ATOM 565 C ILE A 37 -15.700 -7.990 -0.879 1.00 0.00 C ATOM 566 O ILE A 37 -16.869 -8.243 -0.586 1.00 0.00 O ATOM 567 CB ILE A 37 -15.034 -5.662 -0.239 1.00 0.00 C ATOM 568 CG1 ILE A 37 -14.201 -4.812 0.723 1.00 0.00 C ATOM 569 CG2 ILE A 37 -16.509 -5.300 -0.132 1.00 0.00 C ATOM 570 CD1 ILE A 37 -14.200 -3.336 0.385 1.00 0.00 C ATOM 0 H ILE A 37 -12.833 -6.823 -0.524 1.00 0.00 H new ATOM 0 HA ILE A 37 -15.103 -7.360 1.088 1.00 0.00 H new ATOM 0 HB ILE A 37 -14.706 -5.457 -1.258 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -14.584 -4.944 1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -13.174 -5.177 0.721 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -16.639 -4.238 -0.342 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.080 -5.885 -0.852 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -16.865 -5.517 0.875 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -13.589 -2.797 1.110 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -13.789 -3.192 -0.614 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -15.221 -2.955 0.416 1.00 0.00 H new ATOM 582 N LEU A 38 -15.129 -8.412 -2.002 1.00 0.00 N ATOM 583 CA LEU A 38 -15.861 -9.212 -2.977 1.00 0.00 C ATOM 584 C LEU A 38 -16.148 -10.608 -2.426 1.00 0.00 C ATOM 585 O LEU A 38 -17.287 -11.074 -2.457 1.00 0.00 O ATOM 586 CB LEU A 38 -15.061 -9.314 -4.283 1.00 0.00 C ATOM 587 CG LEU A 38 -15.886 -9.527 -5.560 1.00 0.00 C ATOM 588 CD1 LEU A 38 -16.622 -10.859 -5.518 1.00 0.00 C ATOM 589 CD2 LEU A 38 -16.866 -8.381 -5.760 1.00 0.00 C ATOM 0 H LEU A 38 -14.162 -8.214 -2.259 1.00 0.00 H new ATOM 0 HA LEU A 38 -16.812 -8.721 -3.180 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -14.475 -8.402 -4.400 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -14.353 -10.138 -4.189 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.200 -9.547 -6.406 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -17.199 -10.985 -6.434 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -15.900 -11.671 -5.429 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -17.295 -10.876 -4.661 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -17.442 -8.549 -6.670 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -17.543 -8.328 -4.907 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -16.317 -7.443 -5.846 1.00 0.00 H new ATOM 601 N PHE A 39 -15.109 -11.265 -1.920 1.00 0.00 N ATOM 602 CA PHE A 39 -15.248 -12.610 -1.367 1.00 0.00 C ATOM 603 C PHE A 39 -16.048 -12.606 -0.066 1.00 0.00 C ATOM 604 O PHE A 39 -17.104 -13.233 0.024 1.00 0.00 O ATOM 605 CB PHE A 39 -13.871 -13.236 -1.127 1.00 0.00 C ATOM 606 CG PHE A 39 -13.155 -13.625 -2.389 1.00 0.00 C ATOM 607 CD1 PHE A 39 -13.601 -14.695 -3.151 1.00 0.00 C ATOM 608 CD2 PHE A 39 -12.038 -12.925 -2.814 1.00 0.00 C ATOM 609 CE1 PHE A 39 -12.946 -15.057 -4.313 1.00 0.00 C ATOM 610 CE2 PHE A 39 -11.379 -13.283 -3.975 1.00 0.00 C ATOM 611 CZ PHE A 39 -11.833 -14.350 -4.725 1.00 0.00 C ATOM 0 H PHE A 39 -14.162 -10.889 -1.881 1.00 0.00 H new ATOM 0 HA PHE A 39 -15.794 -13.207 -2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -13.253 -12.530 -0.572 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -13.988 -14.119 -0.499 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -14.470 -15.252 -2.833 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -11.678 -12.090 -2.232 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -13.304 -15.891 -4.898 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -10.509 -12.729 -4.296 1.00 0.00 H new ATOM 0 HZ PHE A 39 -11.319 -14.631 -5.632 1.00 0.00 H new ATOM 621 N ASN A 40 -15.543 -11.894 0.937 1.00 0.00 N ATOM 622 CA ASN A 40 -16.206 -11.825 2.238 1.00 0.00 C ATOM 623 C ASN A 40 -17.555 -11.120 2.141 1.00 0.00 C ATOM 624 O ASN A 40 -18.592 -11.701 2.465 1.00 0.00 O ATOM 625 CB ASN A 40 -15.314 -11.106 3.250 1.00 0.00 C ATOM 626 CG ASN A 40 -14.059 -11.893 3.576 1.00 0.00 C ATOM 627 OD1 ASN A 40 -14.050 -13.123 3.513 1.00 0.00 O ATOM 628 ND2 ASN A 40 -12.993 -11.187 3.931 1.00 0.00 N ATOM 0 H ASN A 40 -14.678 -11.357 0.875 1.00 0.00 H new ATOM 0 HA ASN A 40 -16.382 -12.847 2.574 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -15.035 -10.129 2.855 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -15.877 -10.930 4.166 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -12.121 -11.662 4.165 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -13.045 -10.169 3.970 1.00 0.00 H new ATOM 635 N GLY A 41 -17.541 -9.867 1.696 1.00 0.00 N ATOM 636 CA GLY A 41 -18.775 -9.112 1.569 1.00 0.00 C ATOM 637 C GLY A 41 -18.679 -7.726 2.175 1.00 0.00 C ATOM 638 O GLY A 41 -17.652 -7.360 2.748 1.00 0.00 O ATOM 0 H GLY A 41 -16.699 -9.362 1.421 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -19.036 -9.025 0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -19.583 -9.660 2.053 1.00 0.00 H new ATOM 642 N GLN A 42 -19.753 -6.952 2.048 1.00 0.00 N ATOM 643 CA GLN A 42 -19.791 -5.595 2.584 1.00 0.00 C ATOM 644 C GLN A 42 -19.903 -5.613 4.106 1.00 0.00 C ATOM 645 O GLN A 42 -20.576 -6.472 4.677 1.00 0.00 O ATOM 646 CB GLN A 42 -20.967 -4.818 1.986 1.00 0.00 C ATOM 647 CG GLN A 42 -20.872 -4.625 0.480 1.00 0.00 C ATOM 648 CD GLN A 42 -19.703 -3.749 0.077 1.00 0.00 C ATOM 649 OE1 GLN A 42 -19.289 -2.863 0.824 1.00 0.00 O ATOM 650 NE2 GLN A 42 -19.164 -3.990 -1.113 1.00 0.00 N ATOM 0 H GLN A 42 -20.610 -7.242 1.578 1.00 0.00 H new ATOM 0 HA GLN A 42 -18.860 -5.099 2.311 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -21.893 -5.344 2.218 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -21.026 -3.841 2.465 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -20.775 -5.598 -0.002 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -21.798 -4.180 0.115 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -19.538 -4.735 -1.701 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -18.376 -3.430 -1.439 1.00 0.00 H new ATOM 659 N ASP A 43 -19.238 -4.659 4.753 1.00 0.00 N ATOM 660 CA ASP A 43 -19.259 -4.554 6.210 1.00 0.00 C ATOM 661 C ASP A 43 -18.733 -5.830 6.862 1.00 0.00 C ATOM 662 O ASP A 43 -19.462 -6.810 7.010 1.00 0.00 O ATOM 663 CB ASP A 43 -20.678 -4.260 6.705 1.00 0.00 C ATOM 664 CG ASP A 43 -21.202 -2.926 6.207 1.00 0.00 C ATOM 665 OD1 ASP A 43 -20.977 -1.907 6.892 1.00 0.00 O ATOM 666 OD2 ASP A 43 -21.837 -2.902 5.132 1.00 0.00 O ATOM 0 H ASP A 43 -18.676 -3.945 4.289 1.00 0.00 H new ATOM 0 HA ASP A 43 -18.605 -3.730 6.494 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -21.346 -5.055 6.375 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -20.688 -4.267 7.795 1.00 0.00 H new ATOM 719 N CYS A 47 -12.211 -7.250 6.501 1.00 0.00 N ATOM 720 CA CYS A 47 -11.798 -6.428 5.369 1.00 0.00 C ATOM 721 C CYS A 47 -11.564 -4.981 5.791 1.00 0.00 C ATOM 722 O CYS A 47 -11.177 -4.144 4.975 1.00 0.00 O ATOM 723 CB CYS A 47 -12.853 -6.477 4.262 1.00 0.00 C ATOM 724 SG CYS A 47 -14.475 -5.855 4.760 1.00 0.00 S ATOM 0 HA CYS A 47 -10.859 -6.833 4.992 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -12.498 -5.895 3.411 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -12.960 -7.507 3.922 1.00 0.00 H new ATOM 0 HG CYS A 47 -15.297 -5.936 3.756 1.00 0.00 H new ATOM 730 N LYS A 48 -11.800 -4.689 7.067 1.00 0.00 N ATOM 731 CA LYS A 48 -11.613 -3.338 7.583 1.00 0.00 C ATOM 732 C LYS A 48 -10.138 -2.949 7.577 1.00 0.00 C ATOM 733 O LYS A 48 -9.796 -1.771 7.670 1.00 0.00 O ATOM 734 CB LYS A 48 -12.180 -3.219 8.999 1.00 0.00 C ATOM 735 CG LYS A 48 -11.515 -4.145 10.005 1.00 0.00 C ATOM 736 CD LYS A 48 -12.091 -3.961 11.402 1.00 0.00 C ATOM 737 CE LYS A 48 -11.764 -2.589 11.968 1.00 0.00 C ATOM 738 NZ LYS A 48 -12.369 -2.385 13.314 1.00 0.00 N ATOM 0 H LYS A 48 -12.120 -5.367 7.759 1.00 0.00 H new ATOM 0 HA LYS A 48 -12.153 -2.654 6.928 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.070 -2.189 9.339 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -13.248 -3.434 8.972 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -11.647 -5.180 9.690 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -10.442 -3.952 10.025 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -13.172 -4.093 11.370 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -11.695 -4.732 12.063 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -10.682 -2.472 12.035 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -12.126 -1.819 11.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -12.123 -1.438 13.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -13.403 -2.471 13.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -12.004 -3.104 13.971 1.00 0.00 H new ATOM 752 N GLU A 49 -9.266 -3.947 7.466 1.00 0.00 N ATOM 753 CA GLU A 49 -7.827 -3.706 7.448 1.00 0.00 C ATOM 754 C GLU A 49 -7.414 -2.961 6.183 1.00 0.00 C ATOM 755 O GLU A 49 -6.676 -1.980 6.242 1.00 0.00 O ATOM 756 CB GLU A 49 -7.065 -5.027 7.542 1.00 0.00 C ATOM 757 CG GLU A 49 -7.365 -5.816 8.806 1.00 0.00 C ATOM 758 CD GLU A 49 -6.972 -5.070 10.066 1.00 0.00 C ATOM 759 OE1 GLU A 49 -5.812 -5.215 10.506 1.00 0.00 O ATOM 760 OE2 GLU A 49 -7.825 -4.338 10.612 1.00 0.00 O ATOM 0 H GLU A 49 -9.530 -4.929 7.387 1.00 0.00 H new ATOM 0 HA GLU A 49 -7.580 -3.088 8.311 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.310 -5.640 6.675 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.995 -4.823 7.497 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -8.430 -6.047 8.842 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.834 -6.767 8.771 1.00 0.00 H new ATOM 767 N PHE A 50 -7.897 -3.437 5.039 1.00 0.00 N ATOM 768 CA PHE A 50 -7.578 -2.823 3.756 1.00 0.00 C ATOM 769 C PHE A 50 -8.215 -1.442 3.630 1.00 0.00 C ATOM 770 O PHE A 50 -7.659 -0.549 2.989 1.00 0.00 O ATOM 771 CB PHE A 50 -8.052 -3.717 2.609 1.00 0.00 C ATOM 772 CG PHE A 50 -7.433 -5.085 2.615 1.00 0.00 C ATOM 773 CD1 PHE A 50 -6.151 -5.281 2.127 1.00 0.00 C ATOM 774 CD2 PHE A 50 -8.134 -6.174 3.108 1.00 0.00 C ATOM 775 CE1 PHE A 50 -5.579 -6.539 2.131 1.00 0.00 C ATOM 776 CE2 PHE A 50 -7.567 -7.434 3.115 1.00 0.00 C ATOM 777 CZ PHE A 50 -6.287 -7.617 2.626 1.00 0.00 C ATOM 0 H PHE A 50 -8.512 -4.248 4.975 1.00 0.00 H new ATOM 0 HA PHE A 50 -6.495 -2.708 3.701 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -9.136 -3.818 2.663 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.824 -3.229 1.661 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -5.593 -4.442 1.739 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.134 -6.036 3.491 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.579 -6.679 1.747 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -8.123 -8.275 3.502 1.00 0.00 H new ATOM 0 HZ PHE A 50 -5.841 -8.601 2.631 1.00 0.00 H new ATOM 787 N ILE A 51 -9.381 -1.273 4.244 1.00 0.00 N ATOM 788 CA ILE A 51 -10.094 -0.001 4.193 1.00 0.00 C ATOM 789 C ILE A 51 -9.346 1.084 4.961 1.00 0.00 C ATOM 790 O ILE A 51 -9.071 2.158 4.425 1.00 0.00 O ATOM 791 CB ILE A 51 -11.520 -0.134 4.763 1.00 0.00 C ATOM 792 CG1 ILE A 51 -12.282 -1.242 4.029 1.00 0.00 C ATOM 793 CG2 ILE A 51 -12.261 1.192 4.650 1.00 0.00 C ATOM 794 CD1 ILE A 51 -13.653 -1.520 4.606 1.00 0.00 C ATOM 0 H ILE A 51 -9.852 -2.000 4.782 1.00 0.00 H new ATOM 0 HA ILE A 51 -10.156 0.284 3.143 1.00 0.00 H new ATOM 0 HB ILE A 51 -11.453 -0.401 5.818 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.388 -0.965 2.980 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.692 -2.158 4.059 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.266 1.083 5.056 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -11.724 1.958 5.210 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.323 1.486 3.602 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -14.133 -2.315 4.036 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -13.554 -1.828 5.647 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -14.261 -0.617 4.551 1.00 0.00 H new ATOM 806 N GLU A 52 -9.020 0.799 6.219 1.00 0.00 N ATOM 807 CA GLU A 52 -8.304 1.754 7.057 1.00 0.00 C ATOM 808 C GLU A 52 -6.899 2.010 6.520 1.00 0.00 C ATOM 809 O GLU A 52 -6.403 3.135 6.569 1.00 0.00 O ATOM 810 CB GLU A 52 -8.226 1.244 8.498 1.00 0.00 C ATOM 811 CG GLU A 52 -9.585 1.054 9.152 1.00 0.00 C ATOM 812 CD GLU A 52 -10.391 2.336 9.205 1.00 0.00 C ATOM 813 OE1 GLU A 52 -10.259 3.081 10.199 1.00 0.00 O ATOM 814 OE2 GLU A 52 -11.155 2.597 8.252 1.00 0.00 O ATOM 0 H GLU A 52 -9.240 -0.084 6.679 1.00 0.00 H new ATOM 0 HA GLU A 52 -8.855 2.694 7.040 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.691 0.295 8.510 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -7.642 1.947 9.092 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -10.146 0.299 8.602 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -9.447 0.674 10.164 1.00 0.00 H new ATOM 821 N LYS A 53 -6.263 0.959 6.009 1.00 0.00 N ATOM 822 CA LYS A 53 -4.914 1.070 5.464 1.00 0.00 C ATOM 823 C LYS A 53 -4.883 2.014 4.264 1.00 0.00 C ATOM 824 O LYS A 53 -4.030 2.896 4.178 1.00 0.00 O ATOM 825 CB LYS A 53 -4.393 -0.308 5.060 1.00 0.00 C ATOM 826 CG LYS A 53 -3.053 -0.276 4.336 1.00 0.00 C ATOM 827 CD LYS A 53 -1.924 0.182 5.248 1.00 0.00 C ATOM 828 CE LYS A 53 -1.682 -0.804 6.380 1.00 0.00 C ATOM 829 NZ LYS A 53 -0.515 -0.414 7.218 1.00 0.00 N ATOM 0 H LYS A 53 -6.661 0.021 5.961 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.269 1.483 6.240 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -4.297 -0.925 5.953 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -5.130 -0.790 4.418 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.826 -1.269 3.949 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -3.120 0.393 3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -1.010 0.299 4.666 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.165 1.161 5.663 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.573 -0.865 7.005 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -1.515 -1.798 5.966 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -0.384 -1.112 7.978 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.341 -0.381 6.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.685 0.524 7.635 1.00 0.00 H new ATOM 843 N TYR A 54 -5.819 1.818 3.343 1.00 0.00 N ATOM 844 CA TYR A 54 -5.902 2.648 2.146 1.00 0.00 C ATOM 845 C TYR A 54 -6.325 4.073 2.495 1.00 0.00 C ATOM 846 O TYR A 54 -5.909 5.033 1.846 1.00 0.00 O ATOM 847 CB TYR A 54 -6.894 2.041 1.152 1.00 0.00 C ATOM 848 CG TYR A 54 -7.055 2.850 -0.115 1.00 0.00 C ATOM 849 CD1 TYR A 54 -5.996 3.004 -1.001 1.00 0.00 C ATOM 850 CD2 TYR A 54 -8.263 3.461 -0.423 1.00 0.00 C ATOM 851 CE1 TYR A 54 -6.137 3.744 -2.159 1.00 0.00 C ATOM 852 CE2 TYR A 54 -8.412 4.204 -1.579 1.00 0.00 C ATOM 853 CZ TYR A 54 -7.346 4.342 -2.443 1.00 0.00 C ATOM 854 OH TYR A 54 -7.491 5.081 -3.594 1.00 0.00 O ATOM 0 H TYR A 54 -6.532 1.091 3.402 1.00 0.00 H new ATOM 0 HA TYR A 54 -4.912 2.685 1.691 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.564 1.035 0.891 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -7.866 1.943 1.636 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.047 2.538 -0.781 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.100 3.354 0.251 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -5.304 3.853 -2.838 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -9.358 4.674 -1.804 1.00 0.00 H new ATOM 0 HH TYR A 54 -8.404 5.433 -3.644 1.00 0.00 H new ATOM 864 N LYS A 55 -7.153 4.200 3.527 1.00 0.00 N ATOM 865 CA LYS A 55 -7.646 5.503 3.962 1.00 0.00 C ATOM 866 C LYS A 55 -6.518 6.364 4.522 1.00 0.00 C ATOM 867 O LYS A 55 -6.376 7.530 4.155 1.00 0.00 O ATOM 868 CB LYS A 55 -8.743 5.328 5.012 1.00 0.00 C ATOM 869 CG LYS A 55 -9.407 6.631 5.424 1.00 0.00 C ATOM 870 CD LYS A 55 -10.600 6.382 6.332 1.00 0.00 C ATOM 871 CE LYS A 55 -11.320 7.676 6.674 1.00 0.00 C ATOM 872 NZ LYS A 55 -11.727 8.429 5.455 1.00 0.00 N ATOM 0 H LYS A 55 -7.498 3.415 4.079 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.060 6.013 3.092 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -9.503 4.651 4.622 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -8.316 4.853 5.895 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -8.683 7.264 5.937 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -9.731 7.173 4.536 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.293 5.697 5.844 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.265 5.897 7.249 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.203 7.452 7.273 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -10.670 8.301 7.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -12.651 8.877 5.616 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -11.019 9.161 5.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -11.796 7.775 4.650 1.00 0.00 H new ATOM 886 N GLU A 56 -5.721 5.785 5.414 1.00 0.00 N ATOM 887 CA GLU A 56 -4.611 6.507 6.025 1.00 0.00 C ATOM 888 C GLU A 56 -3.520 6.798 4.998 1.00 0.00 C ATOM 889 O GLU A 56 -2.936 7.884 4.989 1.00 0.00 O ATOM 890 CB GLU A 56 -4.033 5.704 7.194 1.00 0.00 C ATOM 891 CG GLU A 56 -3.465 4.353 6.789 1.00 0.00 C ATOM 892 CD GLU A 56 -2.915 3.574 7.967 1.00 0.00 C ATOM 893 OE1 GLU A 56 -1.721 3.751 8.290 1.00 0.00 O ATOM 894 OE2 GLU A 56 -3.676 2.784 8.565 1.00 0.00 O ATOM 0 H GLU A 56 -5.823 4.820 5.729 1.00 0.00 H new ATOM 0 HA GLU A 56 -4.990 7.457 6.402 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.247 6.290 7.672 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -4.814 5.551 7.939 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -4.245 3.767 6.303 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.673 4.501 6.055 1.00 0.00 H new ATOM 901 N CYS A 57 -3.252 5.824 4.133 1.00 0.00 N ATOM 902 CA CYS A 57 -2.232 5.975 3.103 1.00 0.00 C ATOM 903 C CYS A 57 -2.569 7.133 2.170 1.00 0.00 C ATOM 904 O CYS A 57 -1.696 7.911 1.787 1.00 0.00 O ATOM 905 CB CYS A 57 -2.093 4.682 2.299 1.00 0.00 C ATOM 906 SG CYS A 57 -0.805 4.738 1.032 1.00 0.00 S ATOM 0 H CYS A 57 -3.728 4.922 4.126 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.284 6.192 3.595 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.879 3.862 2.984 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.047 4.458 1.822 1.00 0.00 H new ATOM 0 HG CYS A 57 -0.762 3.599 0.407 1.00 0.00 H new ATOM 912 N MET A 58 -3.845 7.240 1.807 1.00 0.00 N ATOM 913 CA MET A 58 -4.301 8.304 0.921 1.00 0.00 C ATOM 914 C MET A 58 -4.293 9.648 1.643 1.00 0.00 C ATOM 915 O MET A 58 -3.853 10.656 1.093 1.00 0.00 O ATOM 916 CB MET A 58 -5.708 7.993 0.402 1.00 0.00 C ATOM 917 CG MET A 58 -6.136 8.869 -0.766 1.00 0.00 C ATOM 918 SD MET A 58 -6.562 10.547 -0.262 1.00 0.00 S ATOM 919 CE MET A 58 -6.532 11.386 -1.842 1.00 0.00 C ATOM 0 H MET A 58 -4.580 6.602 2.113 1.00 0.00 H new ATOM 0 HA MET A 58 -3.616 8.363 0.075 1.00 0.00 H new ATOM 0 HB2 MET A 58 -5.750 6.948 0.095 1.00 0.00 H new ATOM 0 HB3 MET A 58 -6.422 8.115 1.217 1.00 0.00 H new ATOM 0 HG2 MET A 58 -5.330 8.908 -1.499 1.00 0.00 H new ATOM 0 HG3 MET A 58 -6.994 8.414 -1.260 1.00 0.00 H new ATOM 0 HE1 MET A 58 -6.845 12.422 -1.710 1.00 0.00 H new ATOM 0 HE2 MET A 58 -5.521 11.362 -2.248 1.00 0.00 H new ATOM 0 HE3 MET A 58 -7.212 10.887 -2.532 1.00 0.00 H new ATOM 929 N LYS A 59 -4.780 9.654 2.881 1.00 0.00 N ATOM 930 CA LYS A 59 -4.831 10.875 3.678 1.00 0.00 C ATOM 931 C LYS A 59 -3.431 11.434 3.909 1.00 0.00 C ATOM 932 O LYS A 59 -3.254 12.639 4.081 1.00 0.00 O ATOM 933 CB LYS A 59 -5.518 10.608 5.019 1.00 0.00 C ATOM 934 CG LYS A 59 -5.720 11.859 5.861 1.00 0.00 C ATOM 935 CD LYS A 59 -6.555 11.570 7.098 1.00 0.00 C ATOM 936 CE LYS A 59 -6.794 12.828 7.917 1.00 0.00 C ATOM 937 NZ LYS A 59 -7.692 12.575 9.078 1.00 0.00 N ATOM 0 H LYS A 59 -5.145 8.827 3.353 1.00 0.00 H new ATOM 0 HA LYS A 59 -5.410 11.615 3.125 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.487 10.144 4.835 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -4.924 9.891 5.586 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.751 12.258 6.160 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.209 12.627 5.262 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -7.512 11.142 6.800 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -6.050 10.825 7.713 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -5.840 13.215 8.274 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -7.232 13.597 7.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -7.829 13.458 9.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.612 12.230 8.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -7.263 11.860 9.699 1.00 0.00 H new ATOM 951 N GLY A 60 -2.439 10.547 3.914 1.00 0.00 N ATOM 952 CA GLY A 60 -1.066 10.972 4.121 1.00 0.00 C ATOM 953 C GLY A 60 -0.592 11.937 3.054 1.00 0.00 C ATOM 954 O GLY A 60 0.000 12.971 3.360 1.00 0.00 O ATOM 0 H GLY A 60 -2.562 9.543 3.779 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -0.979 11.445 5.099 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -0.416 10.097 4.131 1.00 0.00 H new ATOM 958 N TYR A 61 -0.852 11.597 1.795 1.00 0.00 N ATOM 959 CA TYR A 61 -0.453 12.442 0.675 1.00 0.00 C ATOM 960 C TYR A 61 -1.588 13.379 0.276 1.00 0.00 C ATOM 961 O TYR A 61 -1.463 14.600 0.376 1.00 0.00 O ATOM 962 CB TYR A 61 -0.046 11.584 -0.525 1.00 0.00 C ATOM 963 CG TYR A 61 1.140 10.684 -0.258 1.00 0.00 C ATOM 964 CD1 TYR A 61 0.965 9.405 0.256 1.00 0.00 C ATOM 965 CD2 TYR A 61 2.434 11.113 -0.524 1.00 0.00 C ATOM 966 CE1 TYR A 61 2.047 8.580 0.497 1.00 0.00 C ATOM 967 CE2 TYR A 61 3.521 10.294 -0.286 1.00 0.00 C ATOM 968 CZ TYR A 61 3.322 9.029 0.225 1.00 0.00 C ATOM 969 OH TYR A 61 4.401 8.209 0.462 1.00 0.00 O ATOM 0 H TYR A 61 -1.338 10.742 1.525 1.00 0.00 H new ATOM 0 HA TYR A 61 0.402 13.040 0.991 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -0.895 10.971 -0.826 1.00 0.00 H new ATOM 0 HB3 TYR A 61 0.188 12.238 -1.365 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -0.032 9.050 0.470 1.00 0.00 H new ATOM 0 HD2 TYR A 61 2.593 12.104 -0.924 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.895 7.588 0.897 1.00 0.00 H new ATOM 0 HE2 TYR A 61 4.521 10.643 -0.499 1.00 0.00 H new ATOM 0 HH TYR A 61 5.227 8.676 0.216 1.00 0.00 H new ATOM 979 N GLY A 62 -2.694 12.795 -0.176 1.00 0.00 N ATOM 980 CA GLY A 62 -3.839 13.587 -0.587 1.00 0.00 C ATOM 981 C GLY A 62 -4.714 13.998 0.582 1.00 0.00 C ATOM 982 O GLY A 62 -4.249 14.665 1.508 1.00 0.00 O ATOM 0 H GLY A 62 -2.817 11.786 -0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -3.491 14.480 -1.107 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.435 13.015 -1.299 1.00 0.00 H new ATOM 986 N PHE A 63 -5.982 13.601 0.540 1.00 0.00 N ATOM 987 CA PHE A 63 -6.924 13.934 1.603 1.00 0.00 C ATOM 988 C PHE A 63 -7.988 12.850 1.759 1.00 0.00 C ATOM 989 O PHE A 63 -8.788 12.615 0.854 1.00 0.00 O ATOM 990 CB PHE A 63 -7.584 15.289 1.325 1.00 0.00 C ATOM 991 CG PHE A 63 -8.213 15.392 -0.034 1.00 0.00 C ATOM 992 CD1 PHE A 63 -7.433 15.610 -1.156 1.00 0.00 C ATOM 993 CD2 PHE A 63 -9.584 15.274 -0.188 1.00 0.00 C ATOM 994 CE1 PHE A 63 -8.007 15.708 -2.409 1.00 0.00 C ATOM 995 CE2 PHE A 63 -10.166 15.372 -1.438 1.00 0.00 C ATOM 996 CZ PHE A 63 -9.376 15.589 -2.551 1.00 0.00 C ATOM 0 H PHE A 63 -6.381 13.048 -0.219 1.00 0.00 H new ATOM 0 HA PHE A 63 -6.367 13.997 2.538 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -8.346 15.473 2.082 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.836 16.075 1.429 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -6.362 15.705 -1.051 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -10.206 15.103 0.678 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -7.386 15.877 -3.276 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -11.237 15.279 -1.545 1.00 0.00 H new ATOM 0 HZ PHE A 63 -9.828 15.665 -3.529 1.00 0.00 H new ATOM 1006 N GLU A 64 -7.983 12.194 2.921 1.00 0.00 N ATOM 1007 CA GLU A 64 -8.933 11.132 3.229 1.00 0.00 C ATOM 1008 C GLU A 64 -9.178 10.217 2.027 1.00 0.00 C ATOM 1009 O GLU A 64 -8.425 9.271 1.796 1.00 0.00 O ATOM 1010 CB GLU A 64 -10.246 11.735 3.722 1.00 0.00 C ATOM 1011 CG GLU A 64 -10.087 12.622 4.946 1.00 0.00 C ATOM 1012 CD GLU A 64 -11.403 13.215 5.410 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -11.815 14.254 4.854 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -12.022 12.639 6.330 1.00 0.00 O ATOM 0 H GLU A 64 -7.320 12.386 3.672 1.00 0.00 H new ATOM 0 HA GLU A 64 -8.501 10.516 4.018 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -10.693 12.318 2.917 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -10.941 10.929 3.956 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -9.648 12.041 5.757 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -9.390 13.428 4.718 1.00 0.00 H new ATOM 1021 N VAL A 65 -10.233 10.505 1.268 1.00 0.00 N ATOM 1022 CA VAL A 65 -10.576 9.710 0.096 1.00 0.00 C ATOM 1023 C VAL A 65 -10.860 10.608 -1.110 1.00 0.00 C ATOM 1024 O VAL A 65 -11.606 11.581 -0.998 1.00 0.00 O ATOM 1025 CB VAL A 65 -11.806 8.818 0.367 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -12.123 7.954 -0.844 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -11.579 7.955 1.600 1.00 0.00 C ATOM 0 H VAL A 65 -10.865 11.285 1.446 1.00 0.00 H new ATOM 0 HA VAL A 65 -9.719 9.074 -0.124 1.00 0.00 H new ATOM 0 HB VAL A 65 -12.663 9.465 0.555 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -12.993 7.334 -0.630 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -12.334 8.593 -1.701 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.269 7.316 -1.069 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.457 7.333 1.775 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -10.708 7.318 1.443 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -11.409 8.595 2.466 1.00 0.00 H new