USER MOD reduce.3.24.130724 H: found=0, std=0, add=376, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 369 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 43 CYS SG : rot 17:sc= 0.801 USER MOD Set 1.2: A 45 HIS :FLIP no HE2:sc= -1.66 F(o=-6.1!,f=-1.8) USER MOD Set 1.3: A 59 CYS SG : rot 58:sc= 0.683 USER MOD Set 1.4: A 62 CYS SG : rot 170:sc= -1.62 USER MOD Set 2.1: A 28 CYS SG : rot 126:sc= 1.46 USER MOD Set 2.2: A 31 CYS SG : rot -47:sc= 1.19 USER MOD Set 2.3: A 49 CYS SG : rot -125:sc= -2.1 USER MOD Set 2.4: A 52 CYS SG : rot 147:sc= 0.455 USER MOD Set 3.1: A 29 LYS NZ :NH3+ -138:sc= -0.0651 (180deg=0) USER MOD Set 3.2: A 61 MET CE :methyl -155:sc= -0.776 (180deg=0) USER MOD Single : A 32 MET CE :methyl -146:sc= -0.929 (180deg=-2.29!) USER MOD Single : A 35 ASN : amide:sc= -0.0423 X(o=-0.042,f=0) USER MOD Single : A 48 THR OG1 : rot -142:sc= -1.71! USER MOD Single : A 50 LYS NZ :NH3+ -165:sc=-0.00747 (180deg=-0.174) USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -171:sc= -0.643 (180deg=-0.871) USER MOD Single : A 70 GLN :FLIP amide:sc= -0.612 F(o=-2.4!,f=-0.61) USER MOD Single : A 71 LYS NZ :NH3+ 158:sc= -0.0163 (180deg=-0.754) USER MOD ----------------------------------------------------------------- ATOM 396 N LEU A 27 -0.019 -1.961 7.355 1.00 0.00 N ATOM 397 CA LEU A 27 -0.169 -0.551 7.011 1.00 0.00 C ATOM 398 C LEU A 27 0.732 0.320 7.880 1.00 0.00 C ATOM 399 O LEU A 27 1.416 -0.175 8.777 1.00 0.00 O ATOM 400 CB LEU A 27 -1.627 -0.119 7.175 1.00 0.00 C ATOM 401 CG LEU A 27 -2.100 0.118 8.609 1.00 0.00 C ATOM 402 CD1 LEU A 27 -1.354 -0.790 9.574 1.00 0.00 C ATOM 403 CD2 LEU A 27 -1.917 1.578 8.998 1.00 0.00 C ATOM 0 HA LEU A 27 0.127 -0.422 5.970 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -1.779 0.799 6.607 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.263 -0.881 6.725 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.162 -0.121 8.664 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.704 -0.607 10.590 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -1.537 -1.831 9.309 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.285 -0.583 9.516 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.259 1.727 10.022 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -0.863 1.845 8.925 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.498 2.209 8.326 1.00 0.00 H new ATOM 415 N CYS A 28 0.728 1.621 7.610 1.00 0.00 N ATOM 416 CA CYS A 28 1.543 2.563 8.367 1.00 0.00 C ATOM 417 C CYS A 28 1.591 2.177 9.842 1.00 0.00 C ATOM 418 O CYS A 28 0.690 1.510 10.351 1.00 0.00 O ATOM 419 CB CYS A 28 0.992 3.982 8.217 1.00 0.00 C ATOM 420 SG CYS A 28 2.127 5.286 8.793 1.00 0.00 S ATOM 0 H CYS A 28 0.168 2.047 6.871 1.00 0.00 H new ATOM 0 HA CYS A 28 2.557 2.531 7.968 1.00 0.00 H new ATOM 0 HB2 CYS A 28 0.755 4.159 7.168 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.057 4.058 8.772 1.00 0.00 H new ATOM 0 HG CYS A 28 2.309 6.154 7.843 1.00 0.00 H new ATOM 425 N LYS A 29 2.649 2.602 10.525 1.00 0.00 N ATOM 426 CA LYS A 29 2.815 2.304 11.943 1.00 0.00 C ATOM 427 C LYS A 29 2.874 3.587 12.766 1.00 0.00 C ATOM 428 O LYS A 29 2.486 3.603 13.934 1.00 0.00 O ATOM 429 CB LYS A 29 4.088 1.483 12.166 1.00 0.00 C ATOM 430 CG LYS A 29 4.146 0.213 11.336 1.00 0.00 C ATOM 431 CD LYS A 29 4.892 -0.894 12.062 1.00 0.00 C ATOM 432 CE LYS A 29 6.351 -0.528 12.288 1.00 0.00 C ATOM 433 NZ LYS A 29 7.039 -1.511 13.170 1.00 0.00 N ATOM 0 H LYS A 29 3.405 3.154 10.119 1.00 0.00 H new ATOM 0 HA LYS A 29 1.953 1.723 12.270 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.955 2.101 11.930 1.00 0.00 H new ATOM 0 HB3 LYS A 29 4.161 1.221 13.221 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.134 -0.119 11.106 1.00 0.00 H new ATOM 0 HG3 LYS A 29 4.637 0.421 10.385 1.00 0.00 H new ATOM 0 HD2 LYS A 29 4.412 -1.089 13.021 1.00 0.00 H new ATOM 0 HD3 LYS A 29 4.832 -1.815 11.482 1.00 0.00 H new ATOM 0 HE2 LYS A 29 6.866 -0.478 11.329 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.412 0.465 12.734 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 7.647 -1.005 13.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 6.330 -2.066 13.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 7.621 -2.149 12.591 1.00 0.00 H new ATOM 447 N ILE A 30 3.359 4.658 12.148 1.00 0.00 N ATOM 448 CA ILE A 30 3.465 5.946 12.823 1.00 0.00 C ATOM 449 C ILE A 30 2.087 6.535 13.104 1.00 0.00 C ATOM 450 O ILE A 30 1.671 6.649 14.257 1.00 0.00 O ATOM 451 CB ILE A 30 4.282 6.952 11.992 1.00 0.00 C ATOM 452 CG1 ILE A 30 5.744 6.509 11.906 1.00 0.00 C ATOM 453 CG2 ILE A 30 4.179 8.345 12.595 1.00 0.00 C ATOM 454 CD1 ILE A 30 6.011 5.516 10.797 1.00 0.00 C ATOM 0 H ILE A 30 3.685 4.660 11.181 1.00 0.00 H new ATOM 0 HA ILE A 30 3.979 5.766 13.767 1.00 0.00 H new ATOM 0 HB ILE A 30 3.872 6.983 10.982 1.00 0.00 H new ATOM 0 HG12 ILE A 30 6.373 7.387 11.756 1.00 0.00 H new ATOM 0 HG13 ILE A 30 6.037 6.066 12.858 1.00 0.00 H new ATOM 0 HG21 ILE A 30 4.762 9.045 11.996 1.00 0.00 H new ATOM 0 HG22 ILE A 30 3.136 8.660 12.608 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.566 8.330 13.614 1.00 0.00 H new ATOM 0 HD11 ILE A 30 7.067 5.247 10.796 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.409 4.622 10.957 1.00 0.00 H new ATOM 0 HD13 ILE A 30 5.750 5.963 9.838 1.00 0.00 H new ATOM 466 N CYS A 31 1.381 6.906 12.041 1.00 0.00 N ATOM 467 CA CYS A 31 0.048 7.482 12.170 1.00 0.00 C ATOM 468 C CYS A 31 -1.019 6.392 12.162 1.00 0.00 C ATOM 469 O CYS A 31 -2.049 6.512 12.825 1.00 0.00 O ATOM 470 CB CYS A 31 -0.213 8.475 11.036 1.00 0.00 C ATOM 471 SG CYS A 31 -0.469 7.696 9.410 1.00 0.00 S ATOM 0 H CYS A 31 1.710 6.818 11.080 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.003 8.008 13.123 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.092 9.071 11.284 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.630 9.163 10.969 1.00 0.00 H new ATOM 0 HG CYS A 31 0.461 6.812 9.201 1.00 0.00 H new ATOM 476 N MET A 32 -0.765 5.328 11.407 1.00 0.00 N ATOM 477 CA MET A 32 -1.703 4.215 11.314 1.00 0.00 C ATOM 478 C MET A 32 -3.066 4.693 10.824 1.00 0.00 C ATOM 479 O MET A 32 -4.100 4.324 11.381 1.00 0.00 O ATOM 480 CB MET A 32 -1.848 3.527 12.672 1.00 0.00 C ATOM 481 CG MET A 32 -0.596 2.788 13.116 1.00 0.00 C ATOM 482 SD MET A 32 -0.964 1.360 14.154 1.00 0.00 S ATOM 483 CE MET A 32 -0.474 0.019 13.072 1.00 0.00 C ATOM 0 H MET A 32 0.082 5.213 10.851 1.00 0.00 H new ATOM 0 HA MET A 32 -1.308 3.499 10.593 1.00 0.00 H new ATOM 0 HB2 MET A 32 -2.104 4.274 13.423 1.00 0.00 H new ATOM 0 HB3 MET A 32 -2.679 2.823 12.626 1.00 0.00 H new ATOM 0 HG2 MET A 32 -0.041 2.460 12.237 1.00 0.00 H new ATOM 0 HG3 MET A 32 0.051 3.473 13.664 1.00 0.00 H new ATOM 0 HE1 MET A 32 -1.128 -0.837 13.235 1.00 0.00 H new ATOM 0 HE2 MET A 32 -0.551 0.342 12.034 1.00 0.00 H new ATOM 0 HE3 MET A 32 0.556 -0.265 13.288 1.00 0.00 H new ATOM 493 N ASP A 33 -3.060 5.516 9.781 1.00 0.00 N ATOM 494 CA ASP A 33 -4.297 6.044 9.217 1.00 0.00 C ATOM 495 C ASP A 33 -4.391 5.732 7.727 1.00 0.00 C ATOM 496 O ASP A 33 -5.457 5.378 7.222 1.00 0.00 O ATOM 497 CB ASP A 33 -4.381 7.555 9.440 1.00 0.00 C ATOM 498 CG ASP A 33 -5.079 7.910 10.738 1.00 0.00 C ATOM 499 OD1 ASP A 33 -5.103 7.059 11.652 1.00 0.00 O ATOM 500 OD2 ASP A 33 -5.602 9.039 10.840 1.00 0.00 O ATOM 0 H ASP A 33 -2.213 5.832 9.309 1.00 0.00 H new ATOM 0 HA ASP A 33 -5.133 5.563 9.725 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -3.375 7.975 9.445 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.914 8.013 8.607 1.00 0.00 H new ATOM 505 N ARG A 34 -3.268 5.866 7.027 1.00 0.00 N ATOM 506 CA ARG A 34 -3.225 5.600 5.595 1.00 0.00 C ATOM 507 C ARG A 34 -2.487 4.296 5.306 1.00 0.00 C ATOM 508 O ARG A 34 -1.975 3.647 6.216 1.00 0.00 O ATOM 509 CB ARG A 34 -2.544 6.757 4.860 1.00 0.00 C ATOM 510 CG ARG A 34 -3.131 8.119 5.194 1.00 0.00 C ATOM 511 CD ARG A 34 -2.747 9.161 4.155 1.00 0.00 C ATOM 512 NE ARG A 34 -3.386 8.909 2.866 1.00 0.00 N ATOM 513 CZ ARG A 34 -4.684 9.082 2.644 1.00 0.00 C ATOM 514 NH1 ARG A 34 -5.477 9.504 3.619 1.00 0.00 N ATOM 515 NH2 ARG A 34 -5.192 8.832 1.443 1.00 0.00 N ATOM 0 H ARG A 34 -2.377 6.157 7.429 1.00 0.00 H new ATOM 0 HA ARG A 34 -4.250 5.504 5.238 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.482 6.758 5.106 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -2.622 6.590 3.786 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.217 8.044 5.252 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.781 8.437 6.176 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -3.030 10.151 4.513 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -1.664 9.165 4.028 1.00 0.00 H new ATOM 0 HE ARG A 34 -2.804 8.583 2.095 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -5.091 9.697 4.543 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.473 9.636 3.445 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -4.585 8.507 0.690 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -6.189 8.965 1.273 1.00 0.00 H new ATOM 529 N ASN A 35 -2.438 3.920 4.032 1.00 0.00 N ATOM 530 CA ASN A 35 -1.764 2.693 3.623 1.00 0.00 C ATOM 531 C ASN A 35 -0.344 2.985 3.146 1.00 0.00 C ATOM 532 O ASN A 35 -0.092 4.005 2.504 1.00 0.00 O ATOM 533 CB ASN A 35 -2.554 1.999 2.512 1.00 0.00 C ATOM 534 CG ASN A 35 -3.858 1.408 3.012 1.00 0.00 C ATOM 535 OD1 ASN A 35 -3.971 0.197 3.205 1.00 0.00 O ATOM 536 ND2 ASN A 35 -4.851 2.263 3.225 1.00 0.00 N ATOM 0 H ASN A 35 -2.857 4.447 3.266 1.00 0.00 H new ATOM 0 HA ASN A 35 -1.709 2.032 4.488 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -2.764 2.715 1.717 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -1.944 1.208 2.075 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -5.752 1.924 3.562 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -4.713 3.259 3.052 1.00 0.00 H new ATOM 543 N ILE A 36 0.578 2.083 3.465 1.00 0.00 N ATOM 544 CA ILE A 36 1.971 2.244 3.067 1.00 0.00 C ATOM 545 C ILE A 36 2.137 2.069 1.562 1.00 0.00 C ATOM 546 O ILE A 36 1.919 0.983 1.025 1.00 0.00 O ATOM 547 CB ILE A 36 2.883 1.236 3.793 1.00 0.00 C ATOM 548 CG1 ILE A 36 2.269 -0.164 3.749 1.00 0.00 C ATOM 549 CG2 ILE A 36 3.115 1.674 5.232 1.00 0.00 C ATOM 550 CD1 ILE A 36 3.291 -1.275 3.842 1.00 0.00 C ATOM 0 H ILE A 36 0.386 1.234 3.997 1.00 0.00 H new ATOM 0 HA ILE A 36 2.264 3.256 3.347 1.00 0.00 H new ATOM 0 HB ILE A 36 3.846 1.206 3.283 1.00 0.00 H new ATOM 0 HG12 ILE A 36 1.558 -0.266 4.569 1.00 0.00 H new ATOM 0 HG13 ILE A 36 1.706 -0.276 2.823 1.00 0.00 H new ATOM 0 HG21 ILE A 36 3.761 0.952 5.732 1.00 0.00 H new ATOM 0 HG22 ILE A 36 3.591 2.655 5.242 1.00 0.00 H new ATOM 0 HG23 ILE A 36 2.160 1.729 5.754 1.00 0.00 H new ATOM 0 HD11 ILE A 36 2.784 -2.239 3.805 1.00 0.00 H new ATOM 0 HD12 ILE A 36 3.988 -1.199 3.008 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.838 -1.189 4.781 1.00 0.00 H new ATOM 562 N ALA A 37 2.527 3.145 0.886 1.00 0.00 N ATOM 563 CA ALA A 37 2.726 3.110 -0.557 1.00 0.00 C ATOM 564 C ALA A 37 4.025 3.807 -0.949 1.00 0.00 C ATOM 565 O ALA A 37 4.197 4.220 -2.096 1.00 0.00 O ATOM 566 CB ALA A 37 1.545 3.753 -1.269 1.00 0.00 C ATOM 0 H ALA A 37 2.711 4.052 1.315 1.00 0.00 H new ATOM 0 HA ALA A 37 2.797 2.066 -0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 37 1.708 3.720 -2.346 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.632 3.210 -1.023 1.00 0.00 H new ATOM 0 HB3 ALA A 37 1.448 4.790 -0.949 1.00 0.00 H new ATOM 572 N ILE A 38 4.935 3.934 0.010 1.00 0.00 N ATOM 573 CA ILE A 38 6.219 4.580 -0.235 1.00 0.00 C ATOM 574 C ILE A 38 7.332 3.913 0.565 1.00 0.00 C ATOM 575 O ILE A 38 7.147 3.555 1.728 1.00 0.00 O ATOM 576 CB ILE A 38 6.172 6.078 0.120 1.00 0.00 C ATOM 577 CG1 ILE A 38 5.158 6.803 -0.766 1.00 0.00 C ATOM 578 CG2 ILE A 38 7.553 6.700 -0.026 1.00 0.00 C ATOM 579 CD1 ILE A 38 5.585 6.905 -2.214 1.00 0.00 C ATOM 0 H ILE A 38 4.807 3.598 0.965 1.00 0.00 H new ATOM 0 HA ILE A 38 6.428 4.474 -1.300 1.00 0.00 H new ATOM 0 HB ILE A 38 5.857 6.181 1.158 1.00 0.00 H new ATOM 0 HG12 ILE A 38 4.203 6.281 -0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 38 4.995 7.806 -0.372 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.504 7.759 0.228 1.00 0.00 H new ATOM 0 HG22 ILE A 38 8.251 6.198 0.644 1.00 0.00 H new ATOM 0 HG23 ILE A 38 7.895 6.589 -1.055 1.00 0.00 H new ATOM 0 HD11 ILE A 38 4.818 7.431 -2.783 1.00 0.00 H new ATOM 0 HD12 ILE A 38 6.525 7.453 -2.278 1.00 0.00 H new ATOM 0 HD13 ILE A 38 5.720 5.904 -2.625 1.00 0.00 H new ATOM 591 N VAL A 39 8.491 3.750 -0.066 1.00 0.00 N ATOM 592 CA VAL A 39 9.637 3.129 0.588 1.00 0.00 C ATOM 593 C VAL A 39 10.792 4.115 0.726 1.00 0.00 C ATOM 594 O VAL A 39 10.700 5.261 0.286 1.00 0.00 O ATOM 595 CB VAL A 39 10.123 1.891 -0.188 1.00 0.00 C ATOM 596 CG1 VAL A 39 8.942 1.041 -0.631 1.00 0.00 C ATOM 597 CG2 VAL A 39 10.967 2.310 -1.383 1.00 0.00 C ATOM 0 H VAL A 39 8.661 4.039 -1.029 1.00 0.00 H new ATOM 0 HA VAL A 39 9.307 2.820 1.580 1.00 0.00 H new ATOM 0 HB VAL A 39 10.745 1.289 0.474 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.305 0.171 -1.178 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.382 0.712 0.244 1.00 0.00 H new ATOM 0 HG13 VAL A 39 8.292 1.630 -1.277 1.00 0.00 H new ATOM 0 HG21 VAL A 39 11.302 1.423 -1.920 1.00 0.00 H new ATOM 0 HG22 VAL A 39 10.371 2.934 -2.049 1.00 0.00 H new ATOM 0 HG23 VAL A 39 11.833 2.874 -1.037 1.00 0.00 H new ATOM 607 N PHE A 40 11.879 3.661 1.341 1.00 0.00 N ATOM 608 CA PHE A 40 13.053 4.503 1.538 1.00 0.00 C ATOM 609 C PHE A 40 14.246 3.966 0.752 1.00 0.00 C ATOM 610 O PHE A 40 14.302 2.782 0.419 1.00 0.00 O ATOM 611 CB PHE A 40 13.403 4.587 3.025 1.00 0.00 C ATOM 612 CG PHE A 40 12.338 5.244 3.855 1.00 0.00 C ATOM 613 CD1 PHE A 40 11.834 6.486 3.504 1.00 0.00 C ATOM 614 CD2 PHE A 40 11.839 4.619 4.987 1.00 0.00 C ATOM 615 CE1 PHE A 40 10.855 7.093 4.267 1.00 0.00 C ATOM 616 CE2 PHE A 40 10.859 5.221 5.753 1.00 0.00 C ATOM 617 CZ PHE A 40 10.365 6.459 5.392 1.00 0.00 C ATOM 0 H PHE A 40 11.971 2.715 1.711 1.00 0.00 H new ATOM 0 HA PHE A 40 12.818 5.502 1.170 1.00 0.00 H new ATOM 0 HB2 PHE A 40 13.580 3.581 3.406 1.00 0.00 H new ATOM 0 HB3 PHE A 40 14.335 5.140 3.140 1.00 0.00 H new ATOM 0 HD1 PHE A 40 12.211 6.985 2.624 1.00 0.00 H new ATOM 0 HD2 PHE A 40 12.221 3.650 5.274 1.00 0.00 H new ATOM 0 HE1 PHE A 40 10.473 8.063 3.984 1.00 0.00 H new ATOM 0 HE2 PHE A 40 10.480 4.724 6.633 1.00 0.00 H new ATOM 0 HZ PHE A 40 9.597 6.930 5.988 1.00 0.00 H new ATOM 627 N VAL A 41 15.199 4.845 0.460 1.00 0.00 N ATOM 628 CA VAL A 41 16.392 4.460 -0.286 1.00 0.00 C ATOM 629 C VAL A 41 17.658 4.930 0.422 1.00 0.00 C ATOM 630 O VAL A 41 17.742 6.055 0.915 1.00 0.00 O ATOM 631 CB VAL A 41 16.371 5.036 -1.714 1.00 0.00 C ATOM 632 CG1 VAL A 41 17.783 5.135 -2.270 1.00 0.00 C ATOM 633 CG2 VAL A 41 15.491 4.187 -2.618 1.00 0.00 C ATOM 0 H VAL A 41 15.169 5.829 0.728 1.00 0.00 H new ATOM 0 HA VAL A 41 16.393 3.371 -0.342 1.00 0.00 H new ATOM 0 HB VAL A 41 15.950 6.041 -1.676 1.00 0.00 H new ATOM 0 HG11 VAL A 41 17.749 5.544 -3.280 1.00 0.00 H new ATOM 0 HG12 VAL A 41 18.380 5.789 -1.634 1.00 0.00 H new ATOM 0 HG13 VAL A 41 18.234 4.143 -2.296 1.00 0.00 H new ATOM 0 HG21 VAL A 41 15.488 4.609 -3.623 1.00 0.00 H new ATOM 0 HG22 VAL A 41 15.880 3.169 -2.653 1.00 0.00 H new ATOM 0 HG23 VAL A 41 14.474 4.174 -2.227 1.00 0.00 H new ATOM 643 N PRO A 42 18.668 4.049 0.475 1.00 0.00 N ATOM 644 CA PRO A 42 18.579 2.707 -0.107 1.00 0.00 C ATOM 645 C PRO A 42 17.621 1.804 0.662 1.00 0.00 C ATOM 646 O PRO A 42 16.709 1.212 0.084 1.00 0.00 O ATOM 647 CB PRO A 42 20.012 2.179 -0.003 1.00 0.00 C ATOM 648 CG PRO A 42 20.611 2.934 1.133 1.00 0.00 C ATOM 649 CD PRO A 42 19.974 4.295 1.108 1.00 0.00 C ATOM 0 HA PRO A 42 18.192 2.730 -1.126 1.00 0.00 H new ATOM 0 HB2 PRO A 42 20.026 1.105 0.184 1.00 0.00 H new ATOM 0 HB3 PRO A 42 20.565 2.349 -0.927 1.00 0.00 H new ATOM 0 HG2 PRO A 42 20.419 2.431 2.081 1.00 0.00 H new ATOM 0 HG3 PRO A 42 21.693 3.008 1.025 1.00 0.00 H new ATOM 0 HD2 PRO A 42 19.863 4.705 2.112 1.00 0.00 H new ATOM 0 HD3 PRO A 42 20.570 5.007 0.537 1.00 0.00 H new ATOM 657 N CYS A 43 17.833 1.702 1.970 1.00 0.00 N ATOM 658 CA CYS A 43 16.989 0.871 2.820 1.00 0.00 C ATOM 659 C CYS A 43 15.516 1.045 2.461 1.00 0.00 C ATOM 660 O CYS A 43 14.943 2.117 2.651 1.00 0.00 O ATOM 661 CB CYS A 43 17.211 1.220 4.293 1.00 0.00 C ATOM 662 SG CYS A 43 16.464 2.801 4.803 1.00 0.00 S ATOM 0 H CYS A 43 18.583 2.185 2.465 1.00 0.00 H new ATOM 0 HA CYS A 43 17.264 -0.171 2.655 1.00 0.00 H new ATOM 0 HB2 CYS A 43 16.801 0.421 4.910 1.00 0.00 H new ATOM 0 HB3 CYS A 43 18.283 1.257 4.489 1.00 0.00 H new ATOM 0 HG CYS A 43 15.579 3.167 3.923 1.00 0.00 H new ATOM 667 N GLY A 44 14.909 -0.017 1.941 1.00 0.00 N ATOM 668 CA GLY A 44 13.509 0.039 1.564 1.00 0.00 C ATOM 669 C GLY A 44 12.590 -0.428 2.675 1.00 0.00 C ATOM 670 O GLY A 44 12.460 -1.627 2.921 1.00 0.00 O ATOM 0 H GLY A 44 15.362 -0.916 1.774 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.251 1.062 1.289 1.00 0.00 H new ATOM 0 HA3 GLY A 44 13.349 -0.579 0.680 1.00 0.00 H new ATOM 674 N HIS A 45 11.951 0.522 3.351 1.00 0.00 N ATOM 675 CA HIS A 45 11.040 0.202 4.444 1.00 0.00 C ATOM 676 C HIS A 45 9.697 0.902 4.255 1.00 0.00 C ATOM 677 O HIS A 45 9.553 2.085 4.566 1.00 0.00 O ATOM 678 CB HIS A 45 11.655 0.607 5.784 1.00 0.00 C ATOM 679 CG HIS A 45 12.843 -0.219 6.172 1.00 0.00 C ATOM 680 ND1 HIS A 45 12.923 -1.478 6.664 1.00 0.00 N flip ATOM 681 CD2 HIS A 45 14.141 0.235 6.072 1.00 0.00 C flip ATOM 682 CE1 HIS A 45 14.254 -1.758 6.850 1.00 0.00 C flip ATOM 683 NE2 HIS A 45 14.968 -0.709 6.484 1.00 0.00 N flip ATOM 0 H HIS A 45 12.047 1.519 3.161 1.00 0.00 H new ATOM 0 HA HIS A 45 10.872 -0.875 4.440 1.00 0.00 H new ATOM 0 HB2 HIS A 45 11.951 1.655 5.737 1.00 0.00 H new ATOM 0 HB3 HIS A 45 10.896 0.525 6.562 1.00 0.00 H new ATOM 0 HD1 HIS A 45 12.140 -2.102 6.860 1.00 0.00 H new ATOM 0 HD2 HIS A 45 14.436 1.210 5.713 1.00 0.00 H new ATOM 0 HE1 HIS A 45 14.653 -2.686 7.233 1.00 0.00 H new ATOM 691 N LEU A 46 8.718 0.164 3.743 1.00 0.00 N ATOM 692 CA LEU A 46 7.387 0.714 3.512 1.00 0.00 C ATOM 693 C LEU A 46 6.577 0.740 4.804 1.00 0.00 C ATOM 694 O LEU A 46 5.403 0.370 4.820 1.00 0.00 O ATOM 695 CB LEU A 46 6.652 -0.107 2.452 1.00 0.00 C ATOM 696 CG LEU A 46 6.721 -1.626 2.612 1.00 0.00 C ATOM 697 CD1 LEU A 46 7.975 -2.176 1.951 1.00 0.00 C ATOM 698 CD2 LEU A 46 6.681 -2.009 4.085 1.00 0.00 C ATOM 0 H LEU A 46 8.821 -0.816 3.480 1.00 0.00 H new ATOM 0 HA LEU A 46 7.500 1.738 3.156 1.00 0.00 H new ATOM 0 HB2 LEU A 46 5.604 0.191 2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 46 7.057 0.154 1.474 1.00 0.00 H new ATOM 0 HG LEU A 46 5.853 -2.064 2.119 1.00 0.00 H new ATOM 0 HD11 LEU A 46 8.007 -3.258 2.075 1.00 0.00 H new ATOM 0 HD12 LEU A 46 7.963 -1.933 0.889 1.00 0.00 H new ATOM 0 HD13 LEU A 46 8.856 -1.732 2.415 1.00 0.00 H new ATOM 0 HD21 LEU A 46 6.731 -3.094 4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 46 7.530 -1.560 4.601 1.00 0.00 H new ATOM 0 HD23 LEU A 46 5.754 -1.648 4.530 1.00 0.00 H new ATOM 710 N VAL A 47 7.211 1.183 5.885 1.00 0.00 N ATOM 711 CA VAL A 47 6.548 1.262 7.181 1.00 0.00 C ATOM 712 C VAL A 47 5.899 2.626 7.385 1.00 0.00 C ATOM 713 O VAL A 47 5.508 2.981 8.498 1.00 0.00 O ATOM 714 CB VAL A 47 7.535 0.998 8.333 1.00 0.00 C ATOM 715 CG1 VAL A 47 8.138 -0.393 8.213 1.00 0.00 C ATOM 716 CG2 VAL A 47 8.625 2.060 8.354 1.00 0.00 C ATOM 0 H VAL A 47 8.183 1.493 5.889 1.00 0.00 H new ATOM 0 HA VAL A 47 5.777 0.492 7.189 1.00 0.00 H new ATOM 0 HB VAL A 47 6.989 1.051 9.275 1.00 0.00 H new ATOM 0 HG11 VAL A 47 8.833 -0.561 9.036 1.00 0.00 H new ATOM 0 HG12 VAL A 47 7.344 -1.138 8.251 1.00 0.00 H new ATOM 0 HG13 VAL A 47 8.670 -0.478 7.266 1.00 0.00 H new ATOM 0 HG21 VAL A 47 9.314 1.858 9.174 1.00 0.00 H new ATOM 0 HG22 VAL A 47 9.169 2.041 7.410 1.00 0.00 H new ATOM 0 HG23 VAL A 47 8.173 3.042 8.493 1.00 0.00 H new ATOM 726 N THR A 48 5.786 3.389 6.302 1.00 0.00 N ATOM 727 CA THR A 48 5.185 4.716 6.362 1.00 0.00 C ATOM 728 C THR A 48 4.278 4.963 5.161 1.00 0.00 C ATOM 729 O THR A 48 4.400 4.298 4.132 1.00 0.00 O ATOM 730 CB THR A 48 6.259 5.818 6.414 1.00 0.00 C ATOM 731 OG1 THR A 48 6.983 5.856 5.179 1.00 0.00 O ATOM 732 CG2 THR A 48 7.224 5.578 7.566 1.00 0.00 C ATOM 0 H THR A 48 6.103 3.111 5.373 1.00 0.00 H new ATOM 0 HA THR A 48 4.593 4.753 7.276 1.00 0.00 H new ATOM 0 HB THR A 48 5.760 6.774 6.571 1.00 0.00 H new ATOM 0 HG1 THR A 48 7.929 6.035 5.360 1.00 0.00 H new ATOM 0 HG21 THR A 48 7.974 6.369 7.583 1.00 0.00 H new ATOM 0 HG22 THR A 48 6.674 5.579 8.507 1.00 0.00 H new ATOM 0 HG23 THR A 48 7.716 4.614 7.434 1.00 0.00 H new ATOM 740 N CYS A 49 3.369 5.922 5.299 1.00 0.00 N ATOM 741 CA CYS A 49 2.442 6.258 4.226 1.00 0.00 C ATOM 742 C CYS A 49 2.832 7.575 3.562 1.00 0.00 C ATOM 743 O CYS A 49 3.548 8.390 4.145 1.00 0.00 O ATOM 744 CB CYS A 49 1.014 6.350 4.768 1.00 0.00 C ATOM 745 SG CYS A 49 0.761 7.692 5.973 1.00 0.00 S ATOM 0 H CYS A 49 3.255 6.481 6.145 1.00 0.00 H new ATOM 0 HA CYS A 49 2.489 5.467 3.478 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.328 6.492 3.933 1.00 0.00 H new ATOM 0 HB3 CYS A 49 0.753 5.401 5.237 1.00 0.00 H new ATOM 0 HG CYS A 49 0.277 7.200 7.075 1.00 0.00 H new ATOM 750 N LYS A 50 2.355 7.778 2.338 1.00 0.00 N ATOM 751 CA LYS A 50 2.651 8.997 1.594 1.00 0.00 C ATOM 752 C LYS A 50 2.760 10.195 2.532 1.00 0.00 C ATOM 753 O LYS A 50 3.639 11.041 2.373 1.00 0.00 O ATOM 754 CB LYS A 50 1.568 9.254 0.544 1.00 0.00 C ATOM 755 CG LYS A 50 1.760 8.459 -0.736 1.00 0.00 C ATOM 756 CD LYS A 50 2.898 9.018 -1.573 1.00 0.00 C ATOM 757 CE LYS A 50 2.483 10.287 -2.303 1.00 0.00 C ATOM 758 NZ LYS A 50 1.524 10.003 -3.406 1.00 0.00 N ATOM 0 H LYS A 50 1.762 7.114 1.840 1.00 0.00 H new ATOM 0 HA LYS A 50 3.610 8.863 1.093 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.595 9.010 0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.553 10.317 0.303 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.965 7.417 -0.491 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.838 8.474 -1.317 1.00 0.00 H new ATOM 0 HD2 LYS A 50 3.753 9.230 -0.931 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.220 8.270 -2.297 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.028 10.981 -1.596 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.367 10.779 -2.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.461 10.831 -4.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.855 9.181 -3.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.586 9.799 -3.006 1.00 0.00 H new ATOM 772 N GLN A 51 1.861 10.258 3.509 1.00 0.00 N ATOM 773 CA GLN A 51 1.858 11.353 4.473 1.00 0.00 C ATOM 774 C GLN A 51 3.111 11.318 5.341 1.00 0.00 C ATOM 775 O GLN A 51 3.938 12.229 5.293 1.00 0.00 O ATOM 776 CB GLN A 51 0.610 11.280 5.355 1.00 0.00 C ATOM 777 CG GLN A 51 -0.629 11.874 4.705 1.00 0.00 C ATOM 778 CD GLN A 51 -0.862 13.318 5.105 1.00 0.00 C ATOM 779 OE1 GLN A 51 0.070 14.122 5.143 1.00 0.00 O ATOM 780 NE2 GLN A 51 -2.111 13.655 5.405 1.00 0.00 N ATOM 0 H GLN A 51 1.127 9.565 3.654 1.00 0.00 H new ATOM 0 HA GLN A 51 1.849 12.292 3.919 1.00 0.00 H new ATOM 0 HB2 GLN A 51 0.414 10.238 5.607 1.00 0.00 H new ATOM 0 HB3 GLN A 51 0.805 11.803 6.291 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -0.531 11.812 3.621 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -1.500 11.279 4.981 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -2.853 12.956 5.360 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.329 14.613 5.680 1.00 0.00 H new ATOM 789 N CYS A 52 3.246 10.261 6.135 1.00 0.00 N ATOM 790 CA CYS A 52 4.397 10.106 7.015 1.00 0.00 C ATOM 791 C CYS A 52 5.700 10.179 6.224 1.00 0.00 C ATOM 792 O CYS A 52 6.483 11.115 6.382 1.00 0.00 O ATOM 793 CB CYS A 52 4.317 8.776 7.766 1.00 0.00 C ATOM 794 SG CYS A 52 3.019 8.720 9.043 1.00 0.00 S ATOM 0 H CYS A 52 2.571 9.498 6.187 1.00 0.00 H new ATOM 0 HA CYS A 52 4.384 10.923 7.736 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.140 7.976 7.048 1.00 0.00 H new ATOM 0 HB3 CYS A 52 5.281 8.577 8.234 1.00 0.00 H new ATOM 0 HG CYS A 52 2.538 7.515 9.120 1.00 0.00 H new ATOM 799 N ALA A 53 5.925 9.183 5.372 1.00 0.00 N ATOM 800 CA ALA A 53 7.131 9.135 4.555 1.00 0.00 C ATOM 801 C ALA A 53 7.559 10.534 4.125 1.00 0.00 C ATOM 802 O ALA A 53 8.750 10.820 4.012 1.00 0.00 O ATOM 803 CB ALA A 53 6.907 8.251 3.337 1.00 0.00 C ATOM 0 H ALA A 53 5.288 8.399 5.230 1.00 0.00 H new ATOM 0 HA ALA A 53 7.933 8.708 5.158 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.815 8.224 2.735 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.656 7.241 3.662 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.089 8.654 2.740 1.00 0.00 H new ATOM 809 N GLU A 54 6.579 11.400 3.885 1.00 0.00 N ATOM 810 CA GLU A 54 6.857 12.769 3.466 1.00 0.00 C ATOM 811 C GLU A 54 7.315 13.618 4.648 1.00 0.00 C ATOM 812 O GLU A 54 8.264 14.394 4.537 1.00 0.00 O ATOM 813 CB GLU A 54 5.613 13.392 2.828 1.00 0.00 C ATOM 814 CG GLU A 54 5.342 12.900 1.416 1.00 0.00 C ATOM 815 CD GLU A 54 6.297 13.491 0.398 1.00 0.00 C ATOM 816 OE1 GLU A 54 7.478 13.701 0.745 1.00 0.00 O ATOM 817 OE2 GLU A 54 5.864 13.745 -0.745 1.00 0.00 O ATOM 0 H GLU A 54 5.587 11.178 3.973 1.00 0.00 H new ATOM 0 HA GLU A 54 7.660 12.741 2.729 1.00 0.00 H new ATOM 0 HB2 GLU A 54 4.747 13.174 3.452 1.00 0.00 H new ATOM 0 HB3 GLU A 54 5.728 14.476 2.810 1.00 0.00 H new ATOM 0 HG2 GLU A 54 5.420 11.813 1.393 1.00 0.00 H new ATOM 0 HG3 GLU A 54 4.319 13.152 1.138 1.00 0.00 H new ATOM 824 N ALA A 55 6.633 13.465 5.778 1.00 0.00 N ATOM 825 CA ALA A 55 6.970 14.216 6.981 1.00 0.00 C ATOM 826 C ALA A 55 8.312 13.767 7.550 1.00 0.00 C ATOM 827 O ALA A 55 9.143 14.592 7.932 1.00 0.00 O ATOM 828 CB ALA A 55 5.874 14.061 8.025 1.00 0.00 C ATOM 0 H ALA A 55 5.844 12.828 5.886 1.00 0.00 H new ATOM 0 HA ALA A 55 7.053 15.269 6.711 1.00 0.00 H new ATOM 0 HB1 ALA A 55 6.139 14.627 8.918 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.933 14.437 7.623 1.00 0.00 H new ATOM 0 HB3 ALA A 55 5.763 13.008 8.283 1.00 0.00 H new ATOM 834 N VAL A 56 8.518 12.455 7.605 1.00 0.00 N ATOM 835 CA VAL A 56 9.759 11.897 8.127 1.00 0.00 C ATOM 836 C VAL A 56 10.949 12.297 7.261 1.00 0.00 C ATOM 837 O VAL A 56 10.996 11.985 6.071 1.00 0.00 O ATOM 838 CB VAL A 56 9.693 10.361 8.211 1.00 0.00 C ATOM 839 CG1 VAL A 56 8.618 9.925 9.195 1.00 0.00 C ATOM 840 CG2 VAL A 56 9.441 9.763 6.834 1.00 0.00 C ATOM 0 H VAL A 56 7.841 11.759 7.294 1.00 0.00 H new ATOM 0 HA VAL A 56 9.890 12.303 9.130 1.00 0.00 H new ATOM 0 HB VAL A 56 10.653 9.993 8.572 1.00 0.00 H new ATOM 0 HG11 VAL A 56 8.586 8.836 9.241 1.00 0.00 H new ATOM 0 HG12 VAL A 56 8.847 10.323 10.184 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.650 10.303 8.867 1.00 0.00 H new ATOM 0 HG21 VAL A 56 9.397 8.677 6.912 1.00 0.00 H new ATOM 0 HG22 VAL A 56 8.495 10.137 6.442 1.00 0.00 H new ATOM 0 HG23 VAL A 56 10.250 10.046 6.161 1.00 0.00 H new ATOM 850 N ASP A 57 11.908 12.989 7.866 1.00 0.00 N ATOM 851 CA ASP A 57 13.099 13.431 7.151 1.00 0.00 C ATOM 852 C ASP A 57 14.032 12.257 6.872 1.00 0.00 C ATOM 853 O ASP A 57 14.757 12.249 5.877 1.00 0.00 O ATOM 854 CB ASP A 57 13.835 14.503 7.956 1.00 0.00 C ATOM 855 CG ASP A 57 12.956 15.698 8.268 1.00 0.00 C ATOM 856 OD1 ASP A 57 12.257 15.666 9.303 1.00 0.00 O ATOM 857 OD2 ASP A 57 12.966 16.665 7.478 1.00 0.00 O ATOM 0 H ASP A 57 11.884 13.256 8.850 1.00 0.00 H new ATOM 0 HA ASP A 57 12.784 13.856 6.198 1.00 0.00 H new ATOM 0 HB2 ASP A 57 14.197 14.069 8.888 1.00 0.00 H new ATOM 0 HB3 ASP A 57 14.710 14.835 7.398 1.00 0.00 H new ATOM 862 N LYS A 58 14.010 11.266 7.757 1.00 0.00 N ATOM 863 CA LYS A 58 14.852 10.086 7.608 1.00 0.00 C ATOM 864 C LYS A 58 14.151 8.844 8.148 1.00 0.00 C ATOM 865 O LYS A 58 13.402 8.917 9.122 1.00 0.00 O ATOM 866 CB LYS A 58 16.184 10.289 8.334 1.00 0.00 C ATOM 867 CG LYS A 58 16.028 10.610 9.811 1.00 0.00 C ATOM 868 CD LYS A 58 17.367 10.600 10.528 1.00 0.00 C ATOM 869 CE LYS A 58 18.035 11.966 10.480 1.00 0.00 C ATOM 870 NZ LYS A 58 19.046 12.128 11.561 1.00 0.00 N ATOM 0 H LYS A 58 13.417 11.257 8.587 1.00 0.00 H new ATOM 0 HA LYS A 58 15.043 9.940 6.545 1.00 0.00 H new ATOM 0 HB2 LYS A 58 16.787 9.387 8.228 1.00 0.00 H new ATOM 0 HB3 LYS A 58 16.732 11.098 7.851 1.00 0.00 H new ATOM 0 HG2 LYS A 58 15.561 11.588 9.924 1.00 0.00 H new ATOM 0 HG3 LYS A 58 15.361 9.883 10.274 1.00 0.00 H new ATOM 0 HD2 LYS A 58 17.223 10.301 11.566 1.00 0.00 H new ATOM 0 HD3 LYS A 58 18.021 9.858 10.070 1.00 0.00 H new ATOM 0 HE2 LYS A 58 18.515 12.102 9.511 1.00 0.00 H new ATOM 0 HE3 LYS A 58 17.277 12.744 10.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 19.478 13.072 11.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 18.584 12.024 12.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 19.783 11.402 11.459 1.00 0.00 H new ATOM 884 N CYS A 59 14.399 7.705 7.510 1.00 0.00 N ATOM 885 CA CYS A 59 13.792 6.447 7.926 1.00 0.00 C ATOM 886 C CYS A 59 13.618 6.402 9.442 1.00 0.00 C ATOM 887 O CYS A 59 14.585 6.426 10.203 1.00 0.00 O ATOM 888 CB CYS A 59 14.649 5.266 7.465 1.00 0.00 C ATOM 889 SG CYS A 59 13.793 3.659 7.524 1.00 0.00 S ATOM 0 H CYS A 59 15.017 7.628 6.702 1.00 0.00 H new ATOM 0 HA CYS A 59 12.808 6.376 7.462 1.00 0.00 H new ATOM 0 HB2 CYS A 59 14.984 5.450 6.444 1.00 0.00 H new ATOM 0 HB3 CYS A 59 15.542 5.213 8.088 1.00 0.00 H new ATOM 0 HG CYS A 59 12.717 3.713 6.796 1.00 0.00 H new ATOM 894 N PRO A 60 12.356 6.336 9.891 1.00 0.00 N ATOM 895 CA PRO A 60 12.025 6.286 11.318 1.00 0.00 C ATOM 896 C PRO A 60 12.426 4.962 11.960 1.00 0.00 C ATOM 897 O PRO A 60 12.079 4.688 13.108 1.00 0.00 O ATOM 898 CB PRO A 60 10.503 6.449 11.335 1.00 0.00 C ATOM 899 CG PRO A 60 10.054 5.956 10.003 1.00 0.00 C ATOM 900 CD PRO A 60 11.155 6.305 9.039 1.00 0.00 C ATOM 0 HA PRO A 60 12.556 7.050 11.886 1.00 0.00 H new ATOM 0 HB2 PRO A 60 10.052 5.873 12.143 1.00 0.00 H new ATOM 0 HB3 PRO A 60 10.218 7.490 11.488 1.00 0.00 H new ATOM 0 HG2 PRO A 60 9.880 4.880 10.024 1.00 0.00 H new ATOM 0 HG3 PRO A 60 9.115 6.425 9.709 1.00 0.00 H new ATOM 0 HD2 PRO A 60 11.244 5.563 8.245 1.00 0.00 H new ATOM 0 HD3 PRO A 60 10.978 7.267 8.558 1.00 0.00 H new ATOM 908 N MET A 61 13.160 4.145 11.211 1.00 0.00 N ATOM 909 CA MET A 61 13.610 2.851 11.709 1.00 0.00 C ATOM 910 C MET A 61 15.124 2.716 11.585 1.00 0.00 C ATOM 911 O MET A 61 15.789 2.210 12.489 1.00 0.00 O ATOM 912 CB MET A 61 12.921 1.719 10.944 1.00 0.00 C ATOM 913 CG MET A 61 11.412 1.696 11.122 1.00 0.00 C ATOM 914 SD MET A 61 10.719 0.038 10.966 1.00 0.00 S ATOM 915 CE MET A 61 9.802 -0.092 12.499 1.00 0.00 C ATOM 0 H MET A 61 13.455 4.356 10.258 1.00 0.00 H new ATOM 0 HA MET A 61 13.343 2.783 12.764 1.00 0.00 H new ATOM 0 HB2 MET A 61 13.152 1.815 9.883 1.00 0.00 H new ATOM 0 HB3 MET A 61 13.332 0.765 11.275 1.00 0.00 H new ATOM 0 HG2 MET A 61 11.160 2.100 12.102 1.00 0.00 H new ATOM 0 HG3 MET A 61 10.953 2.349 10.380 1.00 0.00 H new ATOM 0 HE1 MET A 61 9.694 -1.142 12.771 1.00 0.00 H new ATOM 0 HE2 MET A 61 10.338 0.434 13.289 1.00 0.00 H new ATOM 0 HE3 MET A 61 8.815 0.353 12.372 1.00 0.00 H new ATOM 925 N CYS A 62 15.664 3.173 10.459 1.00 0.00 N ATOM 926 CA CYS A 62 17.099 3.103 10.215 1.00 0.00 C ATOM 927 C CYS A 62 17.741 4.481 10.348 1.00 0.00 C ATOM 928 O CYS A 62 18.957 4.599 10.503 1.00 0.00 O ATOM 929 CB CYS A 62 17.374 2.533 8.823 1.00 0.00 C ATOM 930 SG CYS A 62 16.346 1.091 8.394 1.00 0.00 S ATOM 0 H CYS A 62 15.128 3.596 9.701 1.00 0.00 H new ATOM 0 HA CYS A 62 17.537 2.443 10.963 1.00 0.00 H new ATOM 0 HB2 CYS A 62 17.210 3.316 8.083 1.00 0.00 H new ATOM 0 HB3 CYS A 62 18.424 2.249 8.759 1.00 0.00 H new ATOM 0 HG CYS A 62 16.498 0.809 7.134 1.00 0.00 H new ATOM 935 N TYR A 63 16.916 5.520 10.287 1.00 0.00 N ATOM 936 CA TYR A 63 17.402 6.890 10.398 1.00 0.00 C ATOM 937 C TYR A 63 18.243 7.270 9.183 1.00 0.00 C ATOM 938 O TYR A 63 19.125 8.125 9.265 1.00 0.00 O ATOM 939 CB TYR A 63 18.226 7.059 11.675 1.00 0.00 C ATOM 940 CG TYR A 63 17.525 6.561 12.919 1.00 0.00 C ATOM 941 CD1 TYR A 63 16.236 6.979 13.227 1.00 0.00 C ATOM 942 CD2 TYR A 63 18.151 5.675 13.786 1.00 0.00 C ATOM 943 CE1 TYR A 63 15.591 6.528 14.362 1.00 0.00 C ATOM 944 CE2 TYR A 63 17.513 5.218 14.923 1.00 0.00 C ATOM 945 CZ TYR A 63 16.233 5.647 15.207 1.00 0.00 C ATOM 946 OH TYR A 63 15.596 5.194 16.339 1.00 0.00 O ATOM 0 H TYR A 63 15.907 5.440 10.161 1.00 0.00 H new ATOM 0 HA TYR A 63 16.538 7.553 10.441 1.00 0.00 H new ATOM 0 HB2 TYR A 63 19.170 6.525 11.562 1.00 0.00 H new ATOM 0 HB3 TYR A 63 18.470 8.114 11.803 1.00 0.00 H new ATOM 0 HD1 TYR A 63 15.730 7.668 12.568 1.00 0.00 H new ATOM 0 HD2 TYR A 63 19.153 5.338 13.568 1.00 0.00 H new ATOM 0 HE1 TYR A 63 14.589 6.863 14.587 1.00 0.00 H new ATOM 0 HE2 TYR A 63 18.014 4.528 15.586 1.00 0.00 H new ATOM 0 HH TYR A 63 16.187 4.580 16.823 1.00 0.00 H new ATOM 956 N THR A 64 17.961 6.629 8.053 1.00 0.00 N ATOM 957 CA THR A 64 18.690 6.897 6.820 1.00 0.00 C ATOM 958 C THR A 64 17.964 7.931 5.966 1.00 0.00 C ATOM 959 O THR A 64 16.995 7.611 5.277 1.00 0.00 O ATOM 960 CB THR A 64 18.889 5.613 5.993 1.00 0.00 C ATOM 961 OG1 THR A 64 19.772 4.720 6.680 1.00 0.00 O ATOM 962 CG2 THR A 64 19.454 5.936 4.618 1.00 0.00 C ATOM 0 H THR A 64 17.233 5.920 7.967 1.00 0.00 H new ATOM 0 HA THR A 64 19.666 7.288 7.109 1.00 0.00 H new ATOM 0 HB THR A 64 17.917 5.136 5.865 1.00 0.00 H new ATOM 0 HG1 THR A 64 19.892 3.905 6.149 1.00 0.00 H new ATOM 0 HG21 THR A 64 19.586 5.013 4.053 1.00 0.00 H new ATOM 0 HG22 THR A 64 18.765 6.592 4.086 1.00 0.00 H new ATOM 0 HG23 THR A 64 20.417 6.435 4.728 1.00 0.00 H new ATOM 970 N VAL A 65 18.439 9.171 6.015 1.00 0.00 N ATOM 971 CA VAL A 65 17.836 10.252 5.244 1.00 0.00 C ATOM 972 C VAL A 65 17.304 9.743 3.908 1.00 0.00 C ATOM 973 O VAL A 65 18.050 9.184 3.104 1.00 0.00 O ATOM 974 CB VAL A 65 18.844 11.387 4.984 1.00 0.00 C ATOM 975 CG1 VAL A 65 18.240 12.438 4.065 1.00 0.00 C ATOM 976 CG2 VAL A 65 19.294 12.009 6.297 1.00 0.00 C ATOM 0 H VAL A 65 19.240 9.452 6.581 1.00 0.00 H new ATOM 0 HA VAL A 65 17.009 10.641 5.838 1.00 0.00 H new ATOM 0 HB VAL A 65 19.719 10.967 4.488 1.00 0.00 H new ATOM 0 HG11 VAL A 65 18.967 13.232 3.893 1.00 0.00 H new ATOM 0 HG12 VAL A 65 17.972 11.979 3.114 1.00 0.00 H new ATOM 0 HG13 VAL A 65 17.348 12.858 4.529 1.00 0.00 H new ATOM 0 HG21 VAL A 65 20.006 12.809 6.095 1.00 0.00 H new ATOM 0 HG22 VAL A 65 18.430 12.416 6.822 1.00 0.00 H new ATOM 0 HG23 VAL A 65 19.769 11.248 6.916 1.00 0.00 H new ATOM 986 N ILE A 66 16.011 9.942 3.678 1.00 0.00 N ATOM 987 CA ILE A 66 15.380 9.506 2.439 1.00 0.00 C ATOM 988 C ILE A 66 16.068 10.121 1.225 1.00 0.00 C ATOM 989 O ILE A 66 15.742 11.234 0.810 1.00 0.00 O ATOM 990 CB ILE A 66 13.885 9.873 2.408 1.00 0.00 C ATOM 991 CG1 ILE A 66 13.131 9.125 3.510 1.00 0.00 C ATOM 992 CG2 ILE A 66 13.290 9.559 1.044 1.00 0.00 C ATOM 993 CD1 ILE A 66 13.010 9.907 4.799 1.00 0.00 C ATOM 0 H ILE A 66 15.380 10.402 4.334 1.00 0.00 H new ATOM 0 HA ILE A 66 15.480 8.421 2.400 1.00 0.00 H new ATOM 0 HB ILE A 66 13.785 10.943 2.588 1.00 0.00 H new ATOM 0 HG12 ILE A 66 12.132 8.876 3.151 1.00 0.00 H new ATOM 0 HG13 ILE A 66 13.641 8.183 3.713 1.00 0.00 H new ATOM 0 HG21 ILE A 66 12.233 9.824 1.038 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.812 10.133 0.278 1.00 0.00 H new ATOM 0 HG23 ILE A 66 13.398 8.494 0.836 1.00 0.00 H new ATOM 0 HD11 ILE A 66 12.464 9.315 5.534 1.00 0.00 H new ATOM 0 HD12 ILE A 66 14.005 10.133 5.182 1.00 0.00 H new ATOM 0 HD13 ILE A 66 12.473 10.837 4.611 1.00 0.00 H new ATOM 1005 N THR A 67 17.021 9.389 0.657 1.00 0.00 N ATOM 1006 CA THR A 67 17.755 9.861 -0.510 1.00 0.00 C ATOM 1007 C THR A 67 16.907 9.757 -1.772 1.00 0.00 C ATOM 1008 O THR A 67 17.063 10.547 -2.704 1.00 0.00 O ATOM 1009 CB THR A 67 19.059 9.066 -0.713 1.00 0.00 C ATOM 1010 OG1 THR A 67 20.064 9.532 0.194 1.00 0.00 O ATOM 1011 CG2 THR A 67 19.558 9.202 -2.144 1.00 0.00 C ATOM 0 H THR A 67 17.303 8.466 0.987 1.00 0.00 H new ATOM 0 HA THR A 67 18.001 10.907 -0.327 1.00 0.00 H new ATOM 0 HB THR A 67 18.852 8.014 -0.515 1.00 0.00 H new ATOM 0 HG1 THR A 67 20.889 9.020 0.059 1.00 0.00 H new ATOM 0 HG21 THR A 67 20.480 8.632 -2.264 1.00 0.00 H new ATOM 0 HG22 THR A 67 18.803 8.819 -2.831 1.00 0.00 H new ATOM 0 HG23 THR A 67 19.749 10.252 -2.364 1.00 0.00 H new ATOM 1019 N PHE A 68 16.008 8.779 -1.796 1.00 0.00 N ATOM 1020 CA PHE A 68 15.135 8.571 -2.945 1.00 0.00 C ATOM 1021 C PHE A 68 13.780 8.024 -2.507 1.00 0.00 C ATOM 1022 O PHE A 68 13.703 7.067 -1.735 1.00 0.00 O ATOM 1023 CB PHE A 68 15.787 7.611 -3.942 1.00 0.00 C ATOM 1024 CG PHE A 68 15.067 7.532 -5.258 1.00 0.00 C ATOM 1025 CD1 PHE A 68 15.366 8.417 -6.281 1.00 0.00 C ATOM 1026 CD2 PHE A 68 14.091 6.571 -5.471 1.00 0.00 C ATOM 1027 CE1 PHE A 68 14.704 8.347 -7.492 1.00 0.00 C ATOM 1028 CE2 PHE A 68 13.426 6.496 -6.681 1.00 0.00 C ATOM 1029 CZ PHE A 68 13.734 7.384 -7.693 1.00 0.00 C ATOM 0 H PHE A 68 15.865 8.118 -1.033 1.00 0.00 H new ATOM 0 HA PHE A 68 14.979 9.535 -3.429 1.00 0.00 H new ATOM 0 HB2 PHE A 68 16.815 7.926 -4.118 1.00 0.00 H new ATOM 0 HB3 PHE A 68 15.830 6.615 -3.500 1.00 0.00 H new ATOM 0 HD1 PHE A 68 16.125 9.170 -6.130 1.00 0.00 H new ATOM 0 HD2 PHE A 68 13.847 5.873 -4.683 1.00 0.00 H new ATOM 0 HE1 PHE A 68 14.945 9.045 -8.281 1.00 0.00 H new ATOM 0 HE2 PHE A 68 12.666 5.744 -6.835 1.00 0.00 H new ATOM 0 HZ PHE A 68 13.218 7.326 -8.640 1.00 0.00 H new ATOM 1039 N LYS A 69 12.712 8.638 -3.004 1.00 0.00 N ATOM 1040 CA LYS A 69 11.358 8.214 -2.665 1.00 0.00 C ATOM 1041 C LYS A 69 10.779 7.320 -3.757 1.00 0.00 C ATOM 1042 O LYS A 69 10.272 7.807 -4.766 1.00 0.00 O ATOM 1043 CB LYS A 69 10.456 9.434 -2.459 1.00 0.00 C ATOM 1044 CG LYS A 69 9.393 9.230 -1.393 1.00 0.00 C ATOM 1045 CD LYS A 69 9.920 9.570 -0.009 1.00 0.00 C ATOM 1046 CE LYS A 69 8.790 9.696 1.001 1.00 0.00 C ATOM 1047 NZ LYS A 69 7.937 10.887 0.734 1.00 0.00 N ATOM 0 H LYS A 69 12.757 9.431 -3.643 1.00 0.00 H new ATOM 0 HA LYS A 69 11.404 7.643 -1.738 1.00 0.00 H new ATOM 0 HB2 LYS A 69 11.073 10.290 -2.186 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.970 9.680 -3.403 1.00 0.00 H new ATOM 0 HG2 LYS A 69 8.527 9.853 -1.617 1.00 0.00 H new ATOM 0 HG3 LYS A 69 9.053 8.194 -1.410 1.00 0.00 H new ATOM 0 HD2 LYS A 69 10.616 8.797 0.317 1.00 0.00 H new ATOM 0 HD3 LYS A 69 10.479 10.505 -0.051 1.00 0.00 H new ATOM 0 HE2 LYS A 69 8.176 8.796 0.973 1.00 0.00 H new ATOM 0 HE3 LYS A 69 9.207 9.766 2.006 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 7.276 11.025 1.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 8.539 11.730 0.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 7.400 10.739 -0.144 1.00 0.00 H new ATOM 1061 N GLN A 70 10.859 6.010 -3.545 1.00 0.00 N ATOM 1062 CA GLN A 70 10.342 5.048 -4.512 1.00 0.00 C ATOM 1063 C GLN A 70 8.892 4.690 -4.201 1.00 0.00 C ATOM 1064 O GLN A 70 8.527 4.481 -3.045 1.00 0.00 O ATOM 1065 CB GLN A 70 11.202 3.783 -4.515 1.00 0.00 C ATOM 1066 CG GLN A 70 10.815 2.786 -5.595 1.00 0.00 C ATOM 1067 CD GLN A 70 10.627 3.439 -6.950 1.00 0.00 C ATOM 1068 OE1 GLN A 70 9.381 3.511 -7.405 1.00 0.00 O flip ATOM 1069 NE2 GLN A 70 11.590 3.872 -7.583 1.00 0.00 N flip ATOM 0 H GLN A 70 11.276 5.591 -2.714 1.00 0.00 H new ATOM 0 HA GLN A 70 10.381 5.507 -5.500 1.00 0.00 H new ATOM 0 HB2 GLN A 70 12.246 4.064 -4.649 1.00 0.00 H new ATOM 0 HB3 GLN A 70 11.125 3.299 -3.541 1.00 0.00 H new ATOM 0 HG2 GLN A 70 11.586 2.019 -5.669 1.00 0.00 H new ATOM 0 HG3 GLN A 70 9.892 2.283 -5.307 1.00 0.00 H new ATOM 0 HE21 GLN A 70 12.531 3.796 -7.196 1.00 0.00 H new ATOM 0 HE22 GLN A 70 11.447 4.307 -8.495 1.00 0.00 H new ATOM 1078 N LYS A 71 8.069 4.622 -5.242 1.00 0.00 N ATOM 1079 CA LYS A 71 6.658 4.289 -5.083 1.00 0.00 C ATOM 1080 C LYS A 71 6.421 2.800 -5.317 1.00 0.00 C ATOM 1081 O LYS A 71 7.055 2.190 -6.179 1.00 0.00 O ATOM 1082 CB LYS A 71 5.806 5.111 -6.051 1.00 0.00 C ATOM 1083 CG LYS A 71 4.320 5.066 -5.742 1.00 0.00 C ATOM 1084 CD LYS A 71 3.483 5.290 -6.991 1.00 0.00 C ATOM 1085 CE LYS A 71 3.171 6.764 -7.196 1.00 0.00 C ATOM 1086 NZ LYS A 71 4.380 7.537 -7.594 1.00 0.00 N ATOM 0 H LYS A 71 8.355 4.793 -6.206 1.00 0.00 H new ATOM 0 HA LYS A 71 6.367 4.529 -4.060 1.00 0.00 H new ATOM 0 HB2 LYS A 71 6.142 6.148 -6.027 1.00 0.00 H new ATOM 0 HB3 LYS A 71 5.969 4.746 -7.065 1.00 0.00 H new ATOM 0 HG2 LYS A 71 4.068 4.101 -5.302 1.00 0.00 H new ATOM 0 HG3 LYS A 71 4.079 5.827 -5.000 1.00 0.00 H new ATOM 0 HD2 LYS A 71 4.015 4.905 -7.861 1.00 0.00 H new ATOM 0 HD3 LYS A 71 2.553 4.728 -6.912 1.00 0.00 H new ATOM 0 HE2 LYS A 71 2.404 6.869 -7.963 1.00 0.00 H new ATOM 0 HE3 LYS A 71 2.761 7.180 -6.276 1.00 0.00 H new ATOM 0 HZ1 LYS A 71 4.090 8.412 -8.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 71 4.934 7.775 -6.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 71 4.962 6.964 -8.239 1.00 0.00 H new ATOM 1100 N ILE A 72 5.505 2.223 -4.548 1.00 0.00 N ATOM 1101 CA ILE A 72 5.182 0.807 -4.675 1.00 0.00 C ATOM 1102 C ILE A 72 3.716 0.608 -5.044 1.00 0.00 C ATOM 1103 O ILE A 72 2.923 1.549 -5.011 1.00 0.00 O ATOM 1104 CB ILE A 72 5.480 0.043 -3.371 1.00 0.00 C ATOM 1105 CG1 ILE A 72 4.773 0.711 -2.190 1.00 0.00 C ATOM 1106 CG2 ILE A 72 6.981 -0.025 -3.128 1.00 0.00 C ATOM 1107 CD1 ILE A 72 5.066 0.053 -0.860 1.00 0.00 C ATOM 0 H ILE A 72 4.973 2.714 -3.830 1.00 0.00 H new ATOM 0 HA ILE A 72 5.811 0.410 -5.471 1.00 0.00 H new ATOM 0 HB ILE A 72 5.101 -0.974 -3.468 1.00 0.00 H new ATOM 0 HG12 ILE A 72 5.073 1.758 -2.142 1.00 0.00 H new ATOM 0 HG13 ILE A 72 3.697 0.695 -2.365 1.00 0.00 H new ATOM 0 HG21 ILE A 72 7.176 -0.568 -2.203 1.00 0.00 H new ATOM 0 HG22 ILE A 72 7.461 -0.541 -3.959 1.00 0.00 H new ATOM 0 HG23 ILE A 72 7.383 0.985 -3.047 1.00 0.00 H new ATOM 0 HD11 ILE A 72 4.532 0.579 -0.068 1.00 0.00 H new ATOM 0 HD12 ILE A 72 4.740 -0.987 -0.889 1.00 0.00 H new ATOM 0 HD13 ILE A 72 6.137 0.092 -0.663 1.00 0.00 H new