USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 320 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 1 LYS N :NH3+ -115:sc= 0.0595 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -169:sc= 1 (180deg=0.747) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0.536 (180deg=0.484) USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 165:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.111 K(o=0.11,f=-2.3!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc=0.000609 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 180:sc= -0.0257 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.835 10.165 4.189 1.00 0.00 N ATOM 2 CA LYS A 1 -16.569 9.383 4.062 1.00 0.00 C ATOM 3 C LYS A 1 -16.145 9.221 2.598 1.00 0.00 C ATOM 4 O LYS A 1 -16.957 9.417 1.691 1.00 0.00 O ATOM 5 CB LYS A 1 -16.639 8.030 4.820 1.00 0.00 C ATOM 6 CG LYS A 1 -17.642 6.976 4.294 1.00 0.00 C ATOM 7 CD LYS A 1 -17.161 6.042 3.160 1.00 0.00 C ATOM 8 CE LYS A 1 -16.426 4.771 3.625 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.046 5.025 4.119 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.642 11.059 4.683 1.00 0.00 H new ATOM 0 H2 LYS A 1 -18.214 10.367 3.242 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.531 9.613 4.730 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.784 9.961 4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -15.644 7.585 4.809 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.883 8.239 5.862 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -17.950 6.354 5.135 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.531 7.501 3.944 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -18.024 5.746 2.564 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -16.499 6.606 2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -17.005 4.297 4.418 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -16.381 4.064 2.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.548 4.120 4.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.534 5.614 3.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.090 5.519 5.033 1.00 0.00 H new ATOM 25 N LYS A 2 -14.885 8.827 2.361 1.00 0.00 N ATOM 26 CA LYS A 2 -14.303 8.482 1.042 1.00 0.00 C ATOM 27 C LYS A 2 -13.651 7.088 1.071 1.00 0.00 C ATOM 28 O LYS A 2 -13.545 6.475 2.138 1.00 0.00 O ATOM 29 CB LYS A 2 -13.304 9.581 0.612 1.00 0.00 C ATOM 30 CG LYS A 2 -13.974 10.959 0.448 1.00 0.00 C ATOM 31 CD LYS A 2 -13.003 12.062 -0.002 1.00 0.00 C ATOM 32 CE LYS A 2 -12.545 11.883 -1.456 1.00 0.00 C ATOM 33 NZ LYS A 2 -11.688 13.014 -1.898 1.00 0.00 N ATOM 0 H LYS A 2 -14.206 8.734 3.116 1.00 0.00 H new ATOM 0 HA LYS A 2 -15.100 8.437 0.300 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.508 9.654 1.353 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.837 9.294 -0.330 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.781 10.877 -0.280 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.427 11.249 1.396 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.486 13.033 0.107 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.132 12.064 0.653 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.994 10.948 -1.553 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.416 11.809 -2.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -11.395 12.863 -2.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.223 13.903 -1.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -10.845 13.069 -1.291 1.00 0.00 H new ATOM 47 N VAL A 3 -13.237 6.579 -0.092 1.00 0.00 N ATOM 48 CA VAL A 3 -12.515 5.300 -0.293 1.00 0.00 C ATOM 49 C VAL A 3 -11.475 5.475 -1.413 1.00 0.00 C ATOM 50 O VAL A 3 -11.750 6.152 -2.408 1.00 0.00 O ATOM 51 CB VAL A 3 -13.493 4.152 -0.651 1.00 0.00 C ATOM 52 CG1 VAL A 3 -12.770 2.805 -0.803 1.00 0.00 C ATOM 53 CG2 VAL A 3 -14.577 3.944 0.417 1.00 0.00 C ATOM 0 H VAL A 3 -13.401 7.067 -0.972 1.00 0.00 H new ATOM 0 HA VAL A 3 -12.015 5.033 0.638 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.944 4.461 -1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -13.494 2.030 -1.054 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.027 2.878 -1.597 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -12.275 2.550 0.134 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -15.234 3.128 0.115 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -14.107 3.698 1.369 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -15.161 4.858 0.526 1.00 0.00 H new ATOM 63 N CYS A 4 -10.288 4.873 -1.278 1.00 0.00 N ATOM 64 CA CYS A 4 -9.247 4.900 -2.314 1.00 0.00 C ATOM 65 C CYS A 4 -9.666 4.105 -3.570 1.00 0.00 C ATOM 66 O CYS A 4 -9.991 2.919 -3.484 1.00 0.00 O ATOM 67 CB CYS A 4 -7.920 4.381 -1.739 1.00 0.00 C ATOM 68 SG CYS A 4 -6.501 4.790 -2.785 1.00 0.00 S ATOM 0 H CYS A 4 -10.020 4.351 -0.444 1.00 0.00 H new ATOM 0 HA CYS A 4 -9.109 5.934 -2.630 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -7.768 4.804 -0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -7.979 3.299 -1.619 1.00 0.00 H new ATOM 73 N ALA A 5 -9.658 4.750 -4.741 1.00 0.00 N ATOM 74 CA ALA A 5 -10.159 4.239 -6.028 1.00 0.00 C ATOM 75 C ALA A 5 -9.271 3.166 -6.718 1.00 0.00 C ATOM 76 O ALA A 5 -9.195 3.097 -7.948 1.00 0.00 O ATOM 77 CB ALA A 5 -10.418 5.457 -6.930 1.00 0.00 C ATOM 0 H ALA A 5 -9.282 5.694 -4.825 1.00 0.00 H new ATOM 0 HA ALA A 5 -11.077 3.684 -5.835 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -10.792 5.121 -7.897 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -11.157 6.106 -6.461 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.489 6.009 -7.072 1.00 0.00 H new ATOM 83 N CYS A 6 -8.579 2.332 -5.938 1.00 0.00 N ATOM 84 CA CYS A 6 -7.708 1.256 -6.424 1.00 0.00 C ATOM 85 C CYS A 6 -8.463 0.146 -7.197 1.00 0.00 C ATOM 86 O CYS A 6 -9.639 -0.111 -6.914 1.00 0.00 O ATOM 87 CB CYS A 6 -6.965 0.659 -5.218 1.00 0.00 C ATOM 88 SG CYS A 6 -5.651 1.718 -4.560 1.00 0.00 S ATOM 0 H CYS A 6 -8.609 2.387 -4.920 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.012 1.689 -7.142 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.685 0.457 -4.425 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.534 -0.299 -5.509 1.00 0.00 H new ATOM 93 N PRO A 7 -7.794 -0.559 -8.137 1.00 0.00 N ATOM 94 CA PRO A 7 -8.384 -1.677 -8.877 1.00 0.00 C ATOM 95 C PRO A 7 -8.550 -2.933 -8.004 1.00 0.00 C ATOM 96 O PRO A 7 -7.792 -3.162 -7.057 1.00 0.00 O ATOM 97 CB PRO A 7 -7.434 -1.915 -10.057 1.00 0.00 C ATOM 98 CG PRO A 7 -6.075 -1.490 -9.510 1.00 0.00 C ATOM 99 CD PRO A 7 -6.426 -0.324 -8.587 1.00 0.00 C ATOM 0 HA PRO A 7 -9.395 -1.447 -9.212 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.433 -2.960 -10.367 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.719 -1.324 -10.928 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.586 -2.300 -8.969 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -5.397 -1.184 -10.307 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.740 -0.277 -7.741 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -6.347 0.627 -9.114 1.00 0.00 H new ATOM 107 N LYS A 8 -9.520 -3.785 -8.366 1.00 0.00 N ATOM 108 CA LYS A 8 -9.868 -5.044 -7.670 1.00 0.00 C ATOM 109 C LYS A 8 -8.896 -6.211 -7.927 1.00 0.00 C ATOM 110 O LYS A 8 -9.073 -7.290 -7.358 1.00 0.00 O ATOM 111 CB LYS A 8 -11.314 -5.446 -8.025 1.00 0.00 C ATOM 112 CG LYS A 8 -12.340 -4.416 -7.519 1.00 0.00 C ATOM 113 CD LYS A 8 -13.792 -4.900 -7.653 1.00 0.00 C ATOM 114 CE LYS A 8 -14.222 -5.049 -9.118 1.00 0.00 C ATOM 115 NZ LYS A 8 -15.643 -5.476 -9.227 1.00 0.00 N ATOM 0 H LYS A 8 -10.109 -3.615 -9.181 1.00 0.00 H new ATOM 0 HA LYS A 8 -9.780 -4.838 -6.603 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.407 -5.549 -9.106 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.536 -6.421 -7.592 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.133 -4.189 -6.473 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.219 -3.487 -8.076 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.902 -5.858 -7.145 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.455 -4.195 -7.152 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -14.085 -4.100 -9.637 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.582 -5.779 -9.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -15.902 -5.567 -10.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.767 -6.393 -8.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -16.254 -4.766 -8.775 1.00 0.00 H new ATOM 129 N ILE A 9 -7.874 -6.005 -8.764 1.00 0.00 N ATOM 130 CA ILE A 9 -6.783 -6.952 -9.053 1.00 0.00 C ATOM 131 C ILE A 9 -6.141 -7.466 -7.763 1.00 0.00 C ATOM 132 O ILE A 9 -5.613 -6.720 -6.938 1.00 0.00 O ATOM 133 CB ILE A 9 -5.732 -6.306 -9.979 1.00 0.00 C ATOM 134 CG1 ILE A 9 -6.308 -5.871 -11.348 1.00 0.00 C ATOM 135 CG2 ILE A 9 -4.493 -7.200 -10.185 1.00 0.00 C ATOM 136 CD1 ILE A 9 -6.854 -7.004 -12.229 1.00 0.00 C ATOM 0 H ILE A 9 -7.777 -5.133 -9.285 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.209 -7.810 -9.572 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.418 -5.404 -9.454 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -7.109 -5.153 -11.173 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -5.527 -5.349 -11.901 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.786 -6.696 -10.845 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -4.018 -7.391 -9.223 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.797 -8.146 -10.634 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -7.232 -6.589 -13.163 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -6.056 -7.714 -12.445 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.662 -7.515 -11.705 1.00 0.00 H new ATOM 148 N LEU A 10 -6.209 -8.782 -7.623 1.00 0.00 N ATOM 149 CA LEU A 10 -5.664 -9.583 -6.542 1.00 0.00 C ATOM 150 C LEU A 10 -4.185 -9.899 -6.828 1.00 0.00 C ATOM 151 O LEU A 10 -3.876 -10.781 -7.634 1.00 0.00 O ATOM 152 CB LEU A 10 -6.556 -10.836 -6.416 1.00 0.00 C ATOM 153 CG LEU A 10 -6.022 -11.892 -5.442 1.00 0.00 C ATOM 154 CD1 LEU A 10 -5.952 -11.387 -3.999 1.00 0.00 C ATOM 155 CD2 LEU A 10 -6.902 -13.142 -5.476 1.00 0.00 C ATOM 0 H LEU A 10 -6.684 -9.360 -8.317 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.672 -9.059 -5.586 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.551 -10.529 -6.092 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.667 -11.290 -7.401 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.009 -12.124 -5.771 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.567 -12.178 -3.355 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.290 -10.522 -3.948 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -6.949 -11.101 -3.665 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.509 -13.882 -4.779 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.920 -12.878 -5.190 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.905 -13.558 -6.484 1.00 0.00 H new ATOM 167 N LYS A 11 -3.272 -9.183 -6.164 1.00 0.00 N ATOM 168 CA LYS A 11 -1.845 -9.531 -6.091 1.00 0.00 C ATOM 169 C LYS A 11 -1.250 -9.109 -4.738 1.00 0.00 C ATOM 170 O LYS A 11 -0.765 -7.981 -4.618 1.00 0.00 O ATOM 171 CB LYS A 11 -1.061 -8.936 -7.281 1.00 0.00 C ATOM 172 CG LYS A 11 0.423 -9.363 -7.279 1.00 0.00 C ATOM 173 CD LYS A 11 0.644 -10.827 -7.697 1.00 0.00 C ATOM 174 CE LYS A 11 2.076 -11.294 -7.396 1.00 0.00 C ATOM 175 NZ LYS A 11 2.260 -11.693 -5.971 1.00 0.00 N ATOM 0 H LYS A 11 -3.505 -8.331 -5.653 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.754 -10.615 -6.164 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.526 -9.253 -8.214 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.124 -7.848 -7.247 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.980 -8.713 -7.954 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.834 -9.213 -6.281 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.065 -11.466 -7.172 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.442 -10.936 -8.763 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.322 -12.138 -8.041 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.774 -10.493 -7.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.272 -11.837 -5.779 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.892 -10.944 -5.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.744 -12.577 -5.789 1.00 0.00 H new ATOM 189 N PRO A 12 -1.240 -9.993 -3.723 1.00 0.00 N ATOM 190 CA PRO A 12 -0.542 -9.704 -2.478 1.00 0.00 C ATOM 191 C PRO A 12 0.971 -9.583 -2.710 1.00 0.00 C ATOM 192 O PRO A 12 1.565 -10.358 -3.469 1.00 0.00 O ATOM 193 CB PRO A 12 -0.926 -10.825 -1.509 1.00 0.00 C ATOM 194 CG PRO A 12 -1.281 -11.992 -2.430 1.00 0.00 C ATOM 195 CD PRO A 12 -1.857 -11.312 -3.671 1.00 0.00 C ATOM 0 HA PRO A 12 -0.830 -8.741 -2.056 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -0.102 -11.078 -0.842 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -1.769 -10.540 -0.880 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -0.404 -12.592 -2.673 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.006 -12.661 -1.967 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.632 -11.885 -4.571 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.942 -11.234 -3.606 1.00 0.00 H new ATOM 203 N VAL A 13 1.589 -8.589 -2.071 1.00 0.00 N ATOM 204 CA VAL A 13 3.010 -8.245 -2.127 1.00 0.00 C ATOM 205 C VAL A 13 3.525 -7.825 -0.744 1.00 0.00 C ATOM 206 O VAL A 13 2.745 -7.415 0.119 1.00 0.00 O ATOM 207 CB VAL A 13 3.240 -7.099 -3.132 1.00 0.00 C ATOM 208 CG1 VAL A 13 3.098 -7.577 -4.580 1.00 0.00 C ATOM 209 CG2 VAL A 13 2.335 -5.874 -2.929 1.00 0.00 C ATOM 0 H VAL A 13 1.073 -7.959 -1.457 1.00 0.00 H new ATOM 0 HA VAL A 13 3.559 -9.129 -2.452 1.00 0.00 H new ATOM 0 HB VAL A 13 4.263 -6.781 -2.933 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.267 -6.740 -5.258 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.831 -8.359 -4.779 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.094 -7.973 -4.736 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.569 -5.120 -3.681 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.291 -6.173 -3.026 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.502 -5.459 -1.935 1.00 0.00 H new ATOM 219 N CYS A 14 4.842 -7.898 -0.537 1.00 0.00 N ATOM 220 CA CYS A 14 5.510 -7.378 0.660 1.00 0.00 C ATOM 221 C CYS A 14 5.561 -5.834 0.663 1.00 0.00 C ATOM 222 O CYS A 14 5.679 -5.208 -0.395 1.00 0.00 O ATOM 223 CB CYS A 14 6.924 -7.973 0.716 1.00 0.00 C ATOM 224 SG CYS A 14 7.843 -7.634 2.243 1.00 0.00 S ATOM 0 H CYS A 14 5.484 -8.326 -1.205 1.00 0.00 H new ATOM 0 HA CYS A 14 4.944 -7.670 1.544 1.00 0.00 H new ATOM 0 HB2 CYS A 14 6.852 -9.053 0.586 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.497 -7.588 -0.127 1.00 0.00 H new ATOM 0 HG CYS A 14 9.018 -8.187 2.174 1.00 0.00 H new ATOM 229 N GLY A 15 5.541 -5.221 1.850 1.00 0.00 N ATOM 230 CA GLY A 15 5.788 -3.791 2.085 1.00 0.00 C ATOM 231 C GLY A 15 6.927 -3.547 3.085 1.00 0.00 C ATOM 232 O GLY A 15 7.218 -4.398 3.928 1.00 0.00 O ATOM 0 H GLY A 15 5.344 -5.728 2.713 1.00 0.00 H new ATOM 0 HA2 GLY A 15 6.030 -3.307 1.139 1.00 0.00 H new ATOM 0 HA3 GLY A 15 4.876 -3.325 2.457 1.00 0.00 H new ATOM 236 N SER A 16 7.549 -2.366 3.003 1.00 0.00 N ATOM 237 CA SER A 16 8.834 -2.013 3.643 1.00 0.00 C ATOM 238 C SER A 16 8.924 -2.307 5.153 1.00 0.00 C ATOM 239 O SER A 16 9.943 -2.807 5.634 1.00 0.00 O ATOM 240 CB SER A 16 9.127 -0.529 3.382 1.00 0.00 C ATOM 241 OG SER A 16 10.449 -0.196 3.771 1.00 0.00 O ATOM 0 H SER A 16 7.158 -1.591 2.466 1.00 0.00 H new ATOM 0 HA SER A 16 9.583 -2.662 3.188 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.989 -0.308 2.324 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.416 0.088 3.932 1.00 0.00 H new ATOM 0 HG SER A 16 10.613 0.754 3.594 1.00 0.00 H new ATOM 247 N ASP A 17 7.853 -2.041 5.910 1.00 0.00 N ATOM 248 CA ASP A 17 7.777 -2.246 7.367 1.00 0.00 C ATOM 249 C ASP A 17 7.725 -3.727 7.814 1.00 0.00 C ATOM 250 O ASP A 17 7.765 -4.013 9.013 1.00 0.00 O ATOM 251 CB ASP A 17 6.557 -1.483 7.909 1.00 0.00 C ATOM 252 CG ASP A 17 6.792 0.035 7.893 1.00 0.00 C ATOM 253 OD1 ASP A 17 7.467 0.552 8.817 1.00 0.00 O ATOM 254 OD2 ASP A 17 6.301 0.718 6.964 1.00 0.00 O ATOM 0 H ASP A 17 6.989 -1.666 5.518 1.00 0.00 H new ATOM 0 HA ASP A 17 8.707 -1.860 7.784 1.00 0.00 H new ATOM 0 HB2 ASP A 17 5.680 -1.723 7.308 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.345 -1.809 8.927 1.00 0.00 H new ATOM 259 N GLY A 18 7.632 -4.676 6.876 1.00 0.00 N ATOM 260 CA GLY A 18 7.435 -6.106 7.139 1.00 0.00 C ATOM 261 C GLY A 18 5.948 -6.429 7.265 1.00 0.00 C ATOM 262 O GLY A 18 5.465 -6.817 8.332 1.00 0.00 O ATOM 0 H GLY A 18 7.694 -4.463 5.880 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.873 -6.693 6.332 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.953 -6.387 8.056 1.00 0.00 H new ATOM 266 N ARG A 19 5.206 -6.181 6.182 1.00 0.00 N ATOM 267 CA ARG A 19 3.740 -6.256 6.067 1.00 0.00 C ATOM 268 C ARG A 19 3.322 -6.818 4.706 1.00 0.00 C ATOM 269 O ARG A 19 4.134 -6.880 3.782 1.00 0.00 O ATOM 270 CB ARG A 19 3.162 -4.837 6.235 1.00 0.00 C ATOM 271 CG ARG A 19 3.452 -4.178 7.590 1.00 0.00 C ATOM 272 CD ARG A 19 2.681 -4.857 8.732 1.00 0.00 C ATOM 273 NE ARG A 19 2.903 -4.176 10.021 1.00 0.00 N ATOM 274 CZ ARG A 19 3.903 -4.345 10.868 1.00 0.00 C ATOM 275 NH1 ARG A 19 4.883 -5.173 10.643 1.00 0.00 N ATOM 276 NH2 ARG A 19 3.939 -3.669 11.980 1.00 0.00 N ATOM 0 H ARG A 19 5.639 -5.904 5.301 1.00 0.00 H new ATOM 0 HA ARG A 19 3.357 -6.922 6.840 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.562 -4.201 5.445 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.082 -4.881 6.092 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.521 -4.225 7.795 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.182 -3.123 7.546 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.616 -4.860 8.501 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.992 -5.898 8.812 1.00 0.00 H new ATOM 0 HE ARG A 19 2.198 -3.490 10.292 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.899 -5.723 9.784 1.00 0.00 H new ATOM 0 HH12 ARG A 19 5.635 -5.271 11.326 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.194 -3.007 12.199 1.00 0.00 H new ATOM 0 HH22 ARG A 19 4.712 -3.801 12.632 1.00 0.00 H new ATOM 290 N THR A 20 2.045 -7.161 4.562 1.00 0.00 N ATOM 291 CA THR A 20 1.392 -7.570 3.316 1.00 0.00 C ATOM 292 C THR A 20 0.068 -6.823 3.116 1.00 0.00 C ATOM 293 O THR A 20 -0.652 -6.544 4.080 1.00 0.00 O ATOM 294 CB THR A 20 1.128 -9.081 3.314 1.00 0.00 C ATOM 295 OG1 THR A 20 0.640 -9.554 4.556 1.00 0.00 O ATOM 296 CG2 THR A 20 2.381 -9.887 2.965 1.00 0.00 C ATOM 0 H THR A 20 1.401 -7.162 5.353 1.00 0.00 H new ATOM 0 HA THR A 20 2.065 -7.320 2.496 1.00 0.00 H new ATOM 0 HB THR A 20 0.367 -9.227 2.548 1.00 0.00 H new ATOM 0 HG1 THR A 20 0.487 -10.520 4.501 1.00 0.00 H new ATOM 0 HG21 THR A 20 2.144 -10.951 2.976 1.00 0.00 H new ATOM 0 HG22 THR A 20 2.731 -9.604 1.972 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.162 -9.681 3.697 1.00 0.00 H new ATOM 304 N TYR A 21 -0.263 -6.515 1.859 1.00 0.00 N ATOM 305 CA TYR A 21 -1.477 -5.794 1.445 1.00 0.00 C ATOM 306 C TYR A 21 -2.050 -6.363 0.146 1.00 0.00 C ATOM 307 O TYR A 21 -1.327 -6.993 -0.625 1.00 0.00 O ATOM 308 CB TYR A 21 -1.151 -4.301 1.275 1.00 0.00 C ATOM 309 CG TYR A 21 -0.653 -3.611 2.532 1.00 0.00 C ATOM 310 CD1 TYR A 21 -1.570 -3.232 3.532 1.00 0.00 C ATOM 311 CD2 TYR A 21 0.726 -3.391 2.721 1.00 0.00 C ATOM 312 CE1 TYR A 21 -1.110 -2.654 4.731 1.00 0.00 C ATOM 313 CE2 TYR A 21 1.190 -2.816 3.919 1.00 0.00 C ATOM 314 CZ TYR A 21 0.273 -2.458 4.933 1.00 0.00 C ATOM 315 OH TYR A 21 0.730 -1.943 6.107 1.00 0.00 O ATOM 0 H TYR A 21 0.329 -6.770 1.068 1.00 0.00 H new ATOM 0 HA TYR A 21 -2.234 -5.918 2.220 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.396 -4.195 0.496 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.045 -3.786 0.925 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.628 -3.385 3.379 1.00 0.00 H new ATOM 0 HD2 TYR A 21 1.427 -3.664 1.946 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.815 -2.361 5.495 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.247 -2.648 4.063 1.00 0.00 H new ATOM 0 HH TYR A 21 1.696 -2.095 6.177 1.00 0.00 H new ATOM 325 N ALA A 22 -3.349 -6.148 -0.090 1.00 0.00 N ATOM 326 CA ALA A 22 -4.106 -6.880 -1.108 1.00 0.00 C ATOM 327 C ALA A 22 -3.639 -6.625 -2.559 1.00 0.00 C ATOM 328 O ALA A 22 -3.697 -7.528 -3.398 1.00 0.00 O ATOM 329 CB ALA A 22 -5.594 -6.546 -0.945 1.00 0.00 C ATOM 0 H ALA A 22 -3.904 -5.461 0.420 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.924 -7.942 -0.943 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -6.172 -7.084 -1.697 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.927 -6.843 0.050 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.742 -5.474 -1.072 1.00 0.00 H new ATOM 335 N ASN A 23 -3.164 -5.407 -2.844 1.00 0.00 N ATOM 336 CA ASN A 23 -2.509 -5.019 -4.097 1.00 0.00 C ATOM 337 C ASN A 23 -1.464 -3.907 -3.859 1.00 0.00 C ATOM 338 O ASN A 23 -1.443 -3.270 -2.803 1.00 0.00 O ATOM 339 CB ASN A 23 -3.608 -4.615 -5.101 1.00 0.00 C ATOM 340 CG ASN A 23 -3.116 -4.488 -6.534 1.00 0.00 C ATOM 341 OD1 ASN A 23 -2.109 -5.053 -6.937 1.00 0.00 O ATOM 342 ND2 ASN A 23 -3.795 -3.710 -7.344 1.00 0.00 N ATOM 0 H ASN A 23 -3.228 -4.634 -2.181 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.947 -5.855 -4.514 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.408 -5.354 -5.066 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.039 -3.664 -4.789 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -3.482 -3.578 -8.306 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.635 -3.237 -7.012 1.00 0.00 H new ATOM 349 N SER A 24 -0.624 -3.625 -4.855 1.00 0.00 N ATOM 350 CA SER A 24 0.363 -2.533 -4.837 1.00 0.00 C ATOM 351 C SER A 24 -0.267 -1.157 -4.598 1.00 0.00 C ATOM 352 O SER A 24 0.226 -0.369 -3.788 1.00 0.00 O ATOM 353 CB SER A 24 1.144 -2.539 -6.160 1.00 0.00 C ATOM 354 OG SER A 24 0.254 -2.516 -7.266 1.00 0.00 O ATOM 0 H SER A 24 -0.607 -4.161 -5.722 1.00 0.00 H new ATOM 0 HA SER A 24 1.034 -2.711 -3.997 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.806 -1.674 -6.201 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.775 -3.427 -6.212 1.00 0.00 H new ATOM 0 HG SER A 24 0.769 -2.518 -8.100 1.00 0.00 H new ATOM 360 N CYS A 25 -1.401 -0.884 -5.251 1.00 0.00 N ATOM 361 CA CYS A 25 -2.163 0.357 -5.101 1.00 0.00 C ATOM 362 C CYS A 25 -2.561 0.617 -3.644 1.00 0.00 C ATOM 363 O CYS A 25 -2.245 1.668 -3.081 1.00 0.00 O ATOM 364 CB CYS A 25 -3.396 0.284 -6.006 1.00 0.00 C ATOM 365 SG CYS A 25 -4.340 1.829 -6.117 1.00 0.00 S ATOM 0 H CYS A 25 -1.823 -1.535 -5.913 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.534 1.196 -5.398 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.079 -0.006 -7.008 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.054 -0.504 -5.639 1.00 0.00 H new ATOM 370 N ILE A 26 -3.251 -0.349 -3.028 1.00 0.00 N ATOM 371 CA ILE A 26 -3.740 -0.211 -1.646 1.00 0.00 C ATOM 372 C ILE A 26 -2.595 -0.043 -0.633 1.00 0.00 C ATOM 373 O ILE A 26 -2.738 0.753 0.292 1.00 0.00 O ATOM 374 CB ILE A 26 -4.749 -1.324 -1.262 1.00 0.00 C ATOM 375 CG1 ILE A 26 -5.829 -0.722 -0.333 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.098 -2.550 -0.605 1.00 0.00 C ATOM 377 CD1 ILE A 26 -6.975 -1.681 0.017 1.00 0.00 C ATOM 0 H ILE A 26 -3.486 -1.240 -3.465 1.00 0.00 H new ATOM 0 HA ILE A 26 -4.305 0.720 -1.603 1.00 0.00 H new ATOM 0 HB ILE A 26 -5.195 -1.690 -2.187 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.353 -0.393 0.591 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -6.247 0.165 -0.810 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.866 -3.285 -0.365 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.376 -2.991 -1.292 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.589 -2.245 0.309 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.685 -1.176 0.671 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.481 -1.992 -0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -6.573 -2.558 0.525 1.00 0.00 H new ATOM 389 N ALA A 27 -1.439 -0.696 -0.834 1.00 0.00 N ATOM 390 CA ALA A 27 -0.245 -0.494 -0.003 1.00 0.00 C ATOM 391 C ALA A 27 0.203 0.979 -0.010 1.00 0.00 C ATOM 392 O ALA A 27 0.310 1.612 1.047 1.00 0.00 O ATOM 393 CB ALA A 27 0.875 -1.427 -0.486 1.00 0.00 C ATOM 0 H ALA A 27 -1.308 -1.380 -1.579 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.487 -0.741 1.031 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.763 -1.279 0.129 1.00 0.00 H new ATOM 0 HB2 ALA A 27 0.546 -2.463 -0.405 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.113 -1.202 -1.526 1.00 0.00 H new ATOM 399 N ARG A 28 0.397 1.545 -1.212 1.00 0.00 N ATOM 400 CA ARG A 28 0.746 2.960 -1.435 1.00 0.00 C ATOM 401 C ARG A 28 -0.286 3.895 -0.795 1.00 0.00 C ATOM 402 O ARG A 28 0.088 4.793 -0.045 1.00 0.00 O ATOM 403 CB ARG A 28 0.924 3.204 -2.950 1.00 0.00 C ATOM 404 CG ARG A 28 1.893 4.342 -3.322 1.00 0.00 C ATOM 405 CD ARG A 28 1.438 5.745 -2.895 1.00 0.00 C ATOM 406 NE ARG A 28 2.325 6.792 -3.443 1.00 0.00 N ATOM 407 CZ ARG A 28 2.146 7.533 -4.524 1.00 0.00 C ATOM 408 NH1 ARG A 28 1.108 7.397 -5.300 1.00 0.00 N ATOM 409 NH2 ARG A 28 3.022 8.440 -4.851 1.00 0.00 N ATOM 0 H ARG A 28 0.313 1.017 -2.081 1.00 0.00 H new ATOM 0 HA ARG A 28 1.692 3.188 -0.945 1.00 0.00 H new ATOM 0 HB2 ARG A 28 1.278 2.282 -3.411 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.052 3.423 -3.384 1.00 0.00 H new ATOM 0 HG2 ARG A 28 2.863 4.137 -2.868 1.00 0.00 H new ATOM 0 HG3 ARG A 28 2.039 4.336 -4.402 1.00 0.00 H new ATOM 0 HD2 ARG A 28 0.417 5.917 -3.236 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.426 5.809 -1.807 1.00 0.00 H new ATOM 0 HE ARG A 28 3.184 6.965 -2.922 1.00 0.00 H new ATOM 0 HH11 ARG A 28 0.397 6.699 -5.083 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.007 7.988 -6.125 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.850 8.581 -4.273 1.00 0.00 H new ATOM 0 HH22 ARG A 28 2.880 9.009 -5.686 1.00 0.00 H new ATOM 423 N CYS A 29 -1.577 3.667 -1.053 1.00 0.00 N ATOM 424 CA CYS A 29 -2.670 4.507 -0.551 1.00 0.00 C ATOM 425 C CYS A 29 -2.783 4.497 0.986 1.00 0.00 C ATOM 426 O CYS A 29 -3.009 5.540 1.604 1.00 0.00 O ATOM 427 CB CYS A 29 -3.994 4.078 -1.197 1.00 0.00 C ATOM 428 SG CYS A 29 -5.111 5.477 -1.466 1.00 0.00 S ATOM 0 H CYS A 29 -1.897 2.884 -1.623 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.441 5.535 -0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -3.790 3.590 -2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.484 3.341 -0.561 1.00 0.00 H new ATOM 433 N ASN A 30 -2.592 3.329 1.608 1.00 0.00 N ATOM 434 CA ASN A 30 -2.546 3.152 3.062 1.00 0.00 C ATOM 435 C ASN A 30 -1.328 3.843 3.710 1.00 0.00 C ATOM 436 O ASN A 30 -1.440 4.343 4.831 1.00 0.00 O ATOM 437 CB ASN A 30 -2.535 1.644 3.372 1.00 0.00 C ATOM 438 CG ASN A 30 -3.880 0.952 3.203 1.00 0.00 C ATOM 439 OD1 ASN A 30 -4.934 1.560 3.061 1.00 0.00 O ATOM 440 ND2 ASN A 30 -3.892 -0.362 3.257 1.00 0.00 N ATOM 0 H ASN A 30 -2.461 2.455 1.098 1.00 0.00 H new ATOM 0 HA ASN A 30 -3.429 3.626 3.490 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.807 1.158 2.722 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -2.193 1.500 4.397 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -4.775 -0.868 3.181 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -3.019 -0.876 3.375 1.00 0.00 H new ATOM 447 N GLY A 31 -0.186 3.897 3.011 1.00 0.00 N ATOM 448 CA GLY A 31 1.002 4.666 3.408 1.00 0.00 C ATOM 449 C GLY A 31 2.340 3.912 3.392 1.00 0.00 C ATOM 450 O GLY A 31 3.293 4.387 4.016 1.00 0.00 O ATOM 0 H GLY A 31 -0.059 3.395 2.132 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.088 5.528 2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.839 5.051 4.414 1.00 0.00 H new ATOM 454 N VAL A 32 2.443 2.760 2.716 1.00 0.00 N ATOM 455 CA VAL A 32 3.654 1.925 2.653 1.00 0.00 C ATOM 456 C VAL A 32 4.149 1.803 1.212 1.00 0.00 C ATOM 457 O VAL A 32 3.399 1.539 0.272 1.00 0.00 O ATOM 458 CB VAL A 32 3.443 0.523 3.251 1.00 0.00 C ATOM 459 CG1 VAL A 32 4.776 -0.206 3.476 1.00 0.00 C ATOM 460 CG2 VAL A 32 2.710 0.564 4.598 1.00 0.00 C ATOM 0 H VAL A 32 1.666 2.371 2.182 1.00 0.00 H new ATOM 0 HA VAL A 32 4.408 2.427 3.259 1.00 0.00 H new ATOM 0 HB VAL A 32 2.836 -0.010 2.519 1.00 0.00 H new ATOM 0 HG11 VAL A 32 4.585 -1.192 3.899 1.00 0.00 H new ATOM 0 HG12 VAL A 32 5.297 -0.314 2.525 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.394 0.370 4.164 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.587 -0.451 4.976 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.291 1.149 5.311 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.730 1.023 4.465 1.00 0.00 H new ATOM 470 N SER A 33 5.448 2.005 1.070 1.00 0.00 N ATOM 471 CA SER A 33 6.214 1.965 -0.184 1.00 0.00 C ATOM 472 C SER A 33 6.519 0.531 -0.648 1.00 0.00 C ATOM 473 O SER A 33 6.444 -0.426 0.129 1.00 0.00 O ATOM 474 CB SER A 33 7.534 2.735 -0.012 1.00 0.00 C ATOM 475 OG SER A 33 7.298 4.075 0.399 1.00 0.00 O ATOM 0 H SER A 33 6.042 2.215 1.872 1.00 0.00 H new ATOM 0 HA SER A 33 5.595 2.432 -0.950 1.00 0.00 H new ATOM 0 HB2 SER A 33 8.159 2.231 0.725 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.085 2.732 -0.953 1.00 0.00 H new ATOM 0 HG SER A 33 8.154 4.541 0.502 1.00 0.00 H new ATOM 481 N ILE A 34 6.924 0.390 -1.916 1.00 0.00 N ATOM 482 CA ILE A 34 7.249 -0.880 -2.580 1.00 0.00 C ATOM 483 C ILE A 34 8.563 -0.719 -3.356 1.00 0.00 C ATOM 484 O ILE A 34 8.617 -0.149 -4.450 1.00 0.00 O ATOM 485 CB ILE A 34 6.118 -1.419 -3.496 1.00 0.00 C ATOM 486 CG1 ILE A 34 4.741 -0.746 -3.289 1.00 0.00 C ATOM 487 CG2 ILE A 34 6.030 -2.947 -3.319 1.00 0.00 C ATOM 488 CD1 ILE A 34 3.689 -1.188 -4.306 1.00 0.00 C ATOM 0 H ILE A 34 7.039 1.192 -2.535 1.00 0.00 H new ATOM 0 HA ILE A 34 7.362 -1.633 -1.800 1.00 0.00 H new ATOM 0 HB ILE A 34 6.385 -1.163 -4.521 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.382 -0.972 -2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.861 0.336 -3.349 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.239 -3.342 -3.956 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.981 -3.401 -3.597 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.807 -3.180 -2.278 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.748 -0.677 -4.102 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.027 -0.937 -5.311 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.541 -2.265 -4.231 1.00 0.00 H new ATOM 500 N LYS A 35 9.646 -1.181 -2.737 1.00 0.00 N ATOM 501 CA LYS A 35 11.026 -1.142 -3.263 1.00 0.00 C ATOM 502 C LYS A 35 11.387 -2.367 -4.127 1.00 0.00 C ATOM 503 O LYS A 35 12.376 -2.338 -4.858 1.00 0.00 O ATOM 504 CB LYS A 35 11.989 -0.957 -2.070 1.00 0.00 C ATOM 505 CG LYS A 35 13.335 -0.282 -2.404 1.00 0.00 C ATOM 506 CD LYS A 35 13.318 1.257 -2.359 1.00 0.00 C ATOM 507 CE LYS A 35 12.488 1.903 -3.478 1.00 0.00 C ATOM 508 NZ LYS A 35 12.621 3.385 -3.475 1.00 0.00 N ATOM 0 H LYS A 35 9.594 -1.613 -1.815 1.00 0.00 H new ATOM 0 HA LYS A 35 11.118 -0.298 -3.947 1.00 0.00 H new ATOM 0 HB2 LYS A 35 11.485 -0.365 -1.306 1.00 0.00 H new ATOM 0 HB3 LYS A 35 12.191 -1.935 -1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 35 14.089 -0.643 -1.705 1.00 0.00 H new ATOM 0 HG3 LYS A 35 13.646 -0.598 -3.400 1.00 0.00 H new ATOM 0 HD2 LYS A 35 12.923 1.578 -1.395 1.00 0.00 H new ATOM 0 HD3 LYS A 35 14.342 1.624 -2.422 1.00 0.00 H new ATOM 0 HE2 LYS A 35 12.810 1.511 -4.443 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.439 1.631 -3.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 12.047 3.787 -4.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.291 3.761 -2.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 13.618 3.644 -3.616 1.00 0.00 H new ATOM 522 N SER A 36 10.571 -3.423 -4.079 1.00 0.00 N ATOM 523 CA SER A 36 10.665 -4.621 -4.916 1.00 0.00 C ATOM 524 C SER A 36 9.955 -4.409 -6.257 1.00 0.00 C ATOM 525 O SER A 36 8.747 -4.179 -6.323 1.00 0.00 O ATOM 526 CB SER A 36 10.054 -5.831 -4.202 1.00 0.00 C ATOM 527 OG SER A 36 10.294 -7.006 -4.963 1.00 0.00 O ATOM 0 H SER A 36 9.790 -3.468 -3.424 1.00 0.00 H new ATOM 0 HA SER A 36 11.722 -4.811 -5.101 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.487 -5.935 -3.207 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.982 -5.684 -4.069 1.00 0.00 H new ATOM 0 HG SER A 36 9.904 -7.779 -4.504 1.00 0.00 H new ATOM 533 N GLU A 37 10.722 -4.521 -7.337 1.00 0.00 N ATOM 534 CA GLU A 37 10.238 -4.571 -8.729 1.00 0.00 C ATOM 535 C GLU A 37 9.355 -5.812 -9.024 1.00 0.00 C ATOM 536 O GLU A 37 8.626 -5.842 -10.016 1.00 0.00 O ATOM 537 CB GLU A 37 11.469 -4.522 -9.658 1.00 0.00 C ATOM 538 CG GLU A 37 11.184 -4.155 -11.122 1.00 0.00 C ATOM 539 CD GLU A 37 10.654 -2.714 -11.272 1.00 0.00 C ATOM 540 OE1 GLU A 37 11.458 -1.754 -11.181 1.00 0.00 O ATOM 541 OE2 GLU A 37 9.432 -2.526 -11.493 1.00 0.00 O ATOM 0 H GLU A 37 11.738 -4.582 -7.273 1.00 0.00 H new ATOM 0 HA GLU A 37 9.588 -3.714 -8.906 1.00 0.00 H new ATOM 0 HB2 GLU A 37 12.178 -3.800 -9.253 1.00 0.00 H new ATOM 0 HB3 GLU A 37 11.957 -5.496 -9.635 1.00 0.00 H new ATOM 0 HG2 GLU A 37 12.097 -4.267 -11.707 1.00 0.00 H new ATOM 0 HG3 GLU A 37 10.455 -4.853 -11.534 1.00 0.00 H new ATOM 548 N GLY A 38 9.370 -6.829 -8.151 1.00 0.00 N ATOM 549 CA GLY A 38 8.580 -8.064 -8.246 1.00 0.00 C ATOM 550 C GLY A 38 7.114 -7.896 -7.820 1.00 0.00 C ATOM 551 O GLY A 38 6.648 -8.578 -6.903 1.00 0.00 O ATOM 0 H GLY A 38 9.961 -6.812 -7.320 1.00 0.00 H new ATOM 0 HA2 GLY A 38 8.611 -8.426 -9.274 1.00 0.00 H new ATOM 0 HA3 GLY A 38 9.044 -8.830 -7.624 1.00 0.00 H new ATOM 555 N SER A 39 6.385 -6.995 -8.483 1.00 0.00 N ATOM 556 CA SER A 39 4.966 -6.677 -8.247 1.00 0.00 C ATOM 557 C SER A 39 4.187 -6.447 -9.558 1.00 0.00 C ATOM 558 O SER A 39 4.777 -6.344 -10.639 1.00 0.00 O ATOM 559 CB SER A 39 4.855 -5.459 -7.314 1.00 0.00 C ATOM 560 OG SER A 39 5.519 -4.318 -7.836 1.00 0.00 O ATOM 0 H SER A 39 6.784 -6.437 -9.238 1.00 0.00 H new ATOM 0 HA SER A 39 4.506 -7.541 -7.766 1.00 0.00 H new ATOM 0 HB2 SER A 39 3.803 -5.222 -7.153 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.278 -5.710 -6.341 1.00 0.00 H new ATOM 0 HG SER A 39 5.421 -3.569 -7.212 1.00 0.00 H new ATOM 566 N CYS A 40 2.850 -6.386 -9.481 1.00 0.00 N ATOM 567 CA CYS A 40 1.984 -6.047 -10.621 1.00 0.00 C ATOM 568 C CYS A 40 2.191 -4.596 -11.121 1.00 0.00 C ATOM 569 O CYS A 40 2.659 -3.741 -10.360 1.00 0.00 O ATOM 570 CB CYS A 40 0.515 -6.282 -10.231 1.00 0.00 C ATOM 571 SG CYS A 40 -0.076 -7.960 -10.570 1.00 0.00 S ATOM 0 H CYS A 40 2.335 -6.572 -8.620 1.00 0.00 H new ATOM 0 HA CYS A 40 2.258 -6.698 -11.451 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.394 -6.073 -9.168 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.112 -5.571 -10.769 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.320 -8.063 -10.207 1.00 0.00 H new ATOM 576 N PRO A 41 1.805 -4.286 -12.378 1.00 0.00 N ATOM 577 CA PRO A 41 1.873 -2.929 -12.926 1.00 0.00 C ATOM 578 C PRO A 41 0.861 -1.975 -12.263 1.00 0.00 C ATOM 579 O PRO A 41 -0.096 -2.403 -11.608 1.00 0.00 O ATOM 580 CB PRO A 41 1.613 -3.091 -14.429 1.00 0.00 C ATOM 581 CG PRO A 41 0.728 -4.334 -14.504 1.00 0.00 C ATOM 582 CD PRO A 41 1.277 -5.208 -13.378 1.00 0.00 C ATOM 0 HA PRO A 41 2.843 -2.471 -12.731 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.114 -2.217 -14.847 1.00 0.00 H new ATOM 0 HB3 PRO A 41 2.541 -3.224 -14.985 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -0.324 -4.092 -14.352 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.804 -4.827 -15.473 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.494 -5.837 -12.955 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.057 -5.874 -13.746 1.00 0.00 H new ATOM 590 N THR A 42 1.055 -0.669 -12.465 1.00 0.00 N ATOM 591 CA THR A 42 0.266 0.420 -11.855 1.00 0.00 C ATOM 592 C THR A 42 -0.045 1.509 -12.891 1.00 0.00 C ATOM 593 O THR A 42 0.783 1.804 -13.758 1.00 0.00 O ATOM 594 CB THR A 42 1.027 1.027 -10.654 1.00 0.00 C ATOM 595 OG1 THR A 42 1.479 0.019 -9.771 1.00 0.00 O ATOM 596 CG2 THR A 42 0.174 1.973 -9.807 1.00 0.00 C ATOM 0 H THR A 42 1.791 -0.322 -13.079 1.00 0.00 H new ATOM 0 HA THR A 42 -0.676 0.003 -11.499 1.00 0.00 H new ATOM 0 HB THR A 42 1.852 1.577 -11.107 1.00 0.00 H new ATOM 0 HG1 THR A 42 1.958 0.431 -9.022 1.00 0.00 H new ATOM 0 HG21 THR A 42 0.771 2.362 -8.982 1.00 0.00 H new ATOM 0 HG22 THR A 42 -0.174 2.801 -10.425 1.00 0.00 H new ATOM 0 HG23 THR A 42 -0.684 1.431 -9.409 1.00 0.00 H new ATOM 604 N GLY A 43 -1.237 2.111 -12.810 1.00 0.00 N ATOM 605 CA GLY A 43 -1.696 3.196 -13.684 1.00 0.00 C ATOM 606 C GLY A 43 -1.185 4.588 -13.276 1.00 0.00 C ATOM 607 O GLY A 43 -0.330 4.732 -12.396 1.00 0.00 O ATOM 0 H GLY A 43 -1.931 1.847 -12.111 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -1.374 2.987 -14.704 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -2.786 3.208 -13.689 1.00 0.00 H new ATOM 611 N ILE A 44 -1.726 5.618 -13.940 1.00 0.00 N ATOM 612 CA ILE A 44 -1.433 7.052 -13.737 1.00 0.00 C ATOM 613 C ILE A 44 -2.595 7.731 -12.994 1.00 0.00 C ATOM 614 O ILE A 44 -2.368 8.241 -11.873 1.00 0.00 O ATOM 615 CB ILE A 44 -1.092 7.756 -15.075 1.00 0.00 C ATOM 616 CG1 ILE A 44 0.027 7.056 -15.889 1.00 0.00 C ATOM 617 CG2 ILE A 44 -0.629 9.191 -14.769 1.00 0.00 C ATOM 618 CD1 ILE A 44 -0.482 6.014 -16.894 1.00 0.00 C ATOM 619 OXT ILE A 44 -3.734 7.725 -13.517 1.00 0.00 O ATOM 0 H ILE A 44 -2.418 5.470 -14.674 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.545 7.142 -13.111 1.00 0.00 H new ATOM 0 HB ILE A 44 -1.997 7.725 -15.681 1.00 0.00 H new ATOM 0 HG12 ILE A 44 0.598 7.814 -16.426 1.00 0.00 H new ATOM 0 HG13 ILE A 44 0.715 6.570 -15.197 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.385 9.701 -15.701 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.427 9.730 -14.259 1.00 0.00 H new ATOM 0 HG23 ILE A 44 0.254 9.160 -14.130 1.00 0.00 H new ATOM 0 HD11 ILE A 44 0.364 5.573 -17.421 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -1.027 5.233 -16.364 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -1.145 6.495 -17.613 1.00 0.00 H new TER 631 ILE A 44