USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 511 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 24 MET CE :methyl 162:sc= -0.143 (180deg=-0.807) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 2 LYS NZ :NH3+ -166:sc= 0.273 (180deg=0.0602) USER MOD Set 2.2: A 11 TYR OH : rot 180:sc= 0.23 USER MOD Single : A 0 MET CE :methyl 162:sc= -0.0384 (180deg=-0.367) USER MOD Single : A 0 MET N :NH3+ 158:sc= 0.607 (180deg=0.398) USER MOD Single : A 4 ASN : amide:sc= -1.16! C(o=-1.2!,f=-5.7!) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 167:sc= 0.797 (180deg=0.672) USER MOD Single : A 19 ASN : amide:sc= -0.352 K(o=-0.35,f=-2.9) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0015) USER MOD Single : A 26 MET CE :methyl -159:sc= 0 (180deg=-0.238) USER MOD Single : A 27 MET CE :methyl -165:sc= -0.0267 (180deg=-0.303) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 ASN : amide:sc= 0.749 K(o=0.75,f=-3.5!) USER MOD Single : A 46 SER OG : rot -47:sc= 1.28 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0151 K(o=0.015,f=-3.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -1.5! USER MOD Single : A 60 ASN : amide:sc= -2.27 K(o=-2.3,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -10.336 10.828 -1.817 1.00 0.00 N ATOM 2 CA MET A 0 -8.944 10.433 -1.943 1.00 0.00 C ATOM 3 C MET A 0 -8.818 9.091 -2.668 1.00 0.00 C ATOM 4 O MET A 0 -9.820 8.503 -3.069 1.00 0.00 O ATOM 5 CB MET A 0 -8.293 10.358 -0.563 1.00 0.00 C ATOM 6 CG MET A 0 -7.795 11.694 -0.028 1.00 0.00 C ATOM 7 SD MET A 0 -9.136 12.757 0.545 1.00 0.00 S ATOM 8 CE MET A 0 -9.616 11.915 2.050 1.00 0.00 C ATOM 0 H1 MET A 0 -10.435 11.505 -1.034 1.00 0.00 H new ATOM 0 H2 MET A 0 -10.652 11.273 -2.702 1.00 0.00 H new ATOM 0 H3 MET A 0 -10.919 9.989 -1.624 1.00 0.00 H new ATOM 0 HA MET A 0 -8.426 11.186 -2.537 1.00 0.00 H new ATOM 0 HB2 MET A 0 -9.013 9.944 0.143 1.00 0.00 H new ATOM 0 HB3 MET A 0 -7.454 9.663 -0.608 1.00 0.00 H new ATOM 0 HG2 MET A 0 -7.101 11.516 0.794 1.00 0.00 H new ATOM 0 HG3 MET A 0 -7.237 12.209 -0.810 1.00 0.00 H new ATOM 0 HE1 MET A 0 -10.194 12.593 2.678 1.00 0.00 H new ATOM 0 HE2 MET A 0 -10.223 11.044 1.802 1.00 0.00 H new ATOM 0 HE3 MET A 0 -8.724 11.594 2.588 1.00 0.00 H new ATOM 21 N LEU A 1 -7.576 8.647 -2.812 1.00 0.00 N ATOM 22 CA LEU A 1 -7.295 7.463 -3.605 1.00 0.00 C ATOM 23 C LEU A 1 -7.627 6.214 -2.785 1.00 0.00 C ATOM 24 O LEU A 1 -8.082 6.318 -1.646 1.00 0.00 O ATOM 25 CB LEU A 1 -5.829 7.450 -4.054 1.00 0.00 C ATOM 26 CG LEU A 1 -5.394 8.657 -4.894 1.00 0.00 C ATOM 27 CD1 LEU A 1 -3.913 8.551 -5.233 1.00 0.00 C ATOM 28 CD2 LEU A 1 -6.233 8.725 -6.162 1.00 0.00 C ATOM 0 H LEU A 1 -6.756 9.086 -2.393 1.00 0.00 H new ATOM 0 HA LEU A 1 -7.915 7.474 -4.501 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.195 7.396 -3.169 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.650 6.542 -4.631 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.549 9.572 -4.322 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -3.614 9.413 -5.830 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -3.330 8.527 -4.312 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -3.734 7.637 -5.800 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.923 9.583 -6.758 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.093 7.812 -6.740 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -7.285 8.829 -5.897 1.00 0.00 H new ATOM 40 N LYS A 2 -7.390 5.064 -3.396 1.00 0.00 N ATOM 41 CA LYS A 2 -7.699 3.798 -2.753 1.00 0.00 C ATOM 42 C LYS A 2 -6.476 2.879 -2.831 1.00 0.00 C ATOM 43 O LYS A 2 -5.821 2.800 -3.869 1.00 0.00 O ATOM 44 CB LYS A 2 -8.915 3.139 -3.404 1.00 0.00 C ATOM 45 CG LYS A 2 -10.192 3.967 -3.336 1.00 0.00 C ATOM 46 CD LYS A 2 -11.354 3.248 -4.004 1.00 0.00 C ATOM 47 CE LYS A 2 -12.645 4.044 -3.879 1.00 0.00 C ATOM 48 NZ LYS A 2 -13.826 3.264 -4.338 1.00 0.00 N ATOM 0 H LYS A 2 -6.988 4.981 -4.330 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.944 3.980 -1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.685 2.933 -4.449 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -9.094 2.178 -2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -10.439 4.173 -2.295 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -10.030 4.929 -3.821 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -11.126 3.085 -5.057 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -11.485 2.266 -3.550 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.788 4.342 -2.840 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.565 4.960 -4.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.637 3.903 -4.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.607 2.802 -5.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.061 2.540 -3.629 1.00 0.00 H new ATOM 62 N CYS A 3 -6.206 2.212 -1.719 1.00 0.00 N ATOM 63 CA CYS A 3 -5.147 1.218 -1.682 1.00 0.00 C ATOM 64 C CYS A 3 -5.744 -0.103 -1.191 1.00 0.00 C ATOM 65 O CYS A 3 -6.749 -0.109 -0.483 1.00 0.00 O ATOM 66 CB CYS A 3 -3.975 1.673 -0.811 1.00 0.00 C ATOM 67 SG CYS A 3 -3.164 3.217 -1.363 1.00 0.00 S ATOM 0 H CYS A 3 -6.702 2.340 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 3 -4.739 1.081 -2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.331 1.811 0.210 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.230 0.878 -0.784 1.00 0.00 H new ATOM 73 N ASN A 4 -5.100 -1.190 -1.588 1.00 0.00 N ATOM 74 CA ASN A 4 -5.635 -2.515 -1.324 1.00 0.00 C ATOM 75 C ASN A 4 -5.301 -2.918 0.114 1.00 0.00 C ATOM 76 O ASN A 4 -4.393 -2.353 0.726 1.00 0.00 O ATOM 77 CB ASN A 4 -5.110 -3.543 -2.311 1.00 0.00 C ATOM 78 CG ASN A 4 -5.639 -3.367 -3.707 1.00 0.00 C ATOM 79 OD1 ASN A 4 -6.690 -2.753 -3.921 1.00 0.00 O ATOM 80 ND2 ASN A 4 -4.960 -3.972 -4.648 1.00 0.00 N ATOM 0 H ASN A 4 -4.212 -1.181 -2.091 1.00 0.00 H new ATOM 0 HA ASN A 4 -6.717 -2.482 -1.450 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.022 -3.488 -2.335 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -5.371 -4.540 -1.956 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -5.293 -3.950 -5.612 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -4.097 -4.465 -4.418 1.00 0.00 H new ATOM 87 N LYS A 5 -6.051 -3.889 0.611 1.00 0.00 N ATOM 88 CA LYS A 5 -5.818 -4.403 1.951 1.00 0.00 C ATOM 89 C LYS A 5 -5.929 -5.928 1.935 1.00 0.00 C ATOM 90 O LYS A 5 -4.922 -6.627 1.825 1.00 0.00 O ATOM 91 CB LYS A 5 -6.809 -3.798 2.948 1.00 0.00 C ATOM 92 CG LYS A 5 -6.637 -4.285 4.380 1.00 0.00 C ATOM 93 CD LYS A 5 -7.746 -3.762 5.279 1.00 0.00 C ATOM 94 CE LYS A 5 -9.105 -4.299 4.853 1.00 0.00 C ATOM 95 NZ LYS A 5 -10.189 -3.865 5.775 1.00 0.00 N ATOM 0 H LYS A 5 -6.821 -4.334 0.111 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.815 -4.120 2.271 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.706 -2.713 2.931 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.823 -4.027 2.619 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -6.635 -5.375 4.398 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -5.671 -3.958 4.764 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.546 -4.050 6.311 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -7.758 -2.672 5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -9.330 -3.957 3.843 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -9.071 -5.388 4.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -11.098 -4.252 5.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -9.989 -4.213 6.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -10.240 -2.826 5.787 1.00 0.00 H new ATOM 109 N LEU A 6 -7.161 -6.400 2.048 1.00 0.00 N ATOM 110 CA LEU A 6 -7.418 -7.830 2.030 1.00 0.00 C ATOM 111 C LEU A 6 -7.894 -8.241 0.634 1.00 0.00 C ATOM 112 O LEU A 6 -8.507 -7.448 -0.076 1.00 0.00 O ATOM 113 CB LEU A 6 -8.457 -8.204 3.097 1.00 0.00 C ATOM 114 CG LEU A 6 -8.003 -7.999 4.548 1.00 0.00 C ATOM 115 CD1 LEU A 6 -9.136 -8.353 5.502 1.00 0.00 C ATOM 116 CD2 LEU A 6 -6.777 -8.855 4.824 1.00 0.00 C ATOM 0 H LEU A 6 -7.992 -5.818 2.152 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.498 -8.366 2.262 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.357 -7.614 2.928 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.732 -9.250 2.963 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.740 -6.953 4.703 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.806 -8.205 6.530 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.995 -7.712 5.301 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.420 -9.396 5.359 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.456 -8.708 5.855 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.023 -9.905 4.667 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.972 -8.566 4.148 1.00 0.00 H new ATOM 128 N VAL A 7 -7.589 -9.482 0.283 1.00 0.00 N ATOM 129 CA VAL A 7 -8.066 -10.043 -0.970 1.00 0.00 C ATOM 130 C VAL A 7 -9.573 -10.292 -0.871 1.00 0.00 C ATOM 131 O VAL A 7 -10.103 -10.486 0.222 1.00 0.00 O ATOM 132 CB VAL A 7 -7.343 -11.356 -1.323 1.00 0.00 C ATOM 133 CG1 VAL A 7 -5.850 -11.114 -1.493 1.00 0.00 C ATOM 134 CG2 VAL A 7 -7.591 -12.407 -0.252 1.00 0.00 C ATOM 0 H VAL A 7 -7.018 -10.114 0.844 1.00 0.00 H new ATOM 0 HA VAL A 7 -7.853 -9.327 -1.764 1.00 0.00 H new ATOM 0 HB VAL A 7 -7.743 -11.724 -2.267 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -5.355 -12.053 -1.742 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -5.687 -10.394 -2.295 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -5.437 -10.722 -0.564 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.072 -13.328 -0.519 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.218 -12.045 0.706 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -8.661 -12.602 -0.175 1.00 0.00 H new ATOM 144 N PRO A 8 -10.235 -10.280 -2.058 1.00 0.00 N ATOM 145 CA PRO A 8 -9.527 -10.071 -3.309 1.00 0.00 C ATOM 146 C PRO A 8 -9.329 -8.579 -3.584 1.00 0.00 C ATOM 147 O PRO A 8 -8.258 -8.160 -4.019 1.00 0.00 O ATOM 148 CB PRO A 8 -10.419 -10.742 -4.357 1.00 0.00 C ATOM 149 CG PRO A 8 -11.806 -10.551 -3.843 1.00 0.00 C ATOM 150 CD PRO A 8 -11.683 -10.591 -2.343 1.00 0.00 C ATOM 0 HA PRO A 8 -8.521 -10.491 -3.306 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.293 -10.284 -5.338 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.178 -11.799 -4.465 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.222 -9.601 -4.178 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.471 -11.336 -4.204 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.343 -9.861 -1.874 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.960 -11.569 -1.951 1.00 0.00 H new ATOM 158 N ILE A 9 -10.381 -7.816 -3.320 1.00 0.00 N ATOM 159 CA ILE A 9 -10.452 -6.447 -3.802 1.00 0.00 C ATOM 160 C ILE A 9 -10.460 -5.492 -2.606 1.00 0.00 C ATOM 161 O ILE A 9 -10.218 -4.296 -2.761 1.00 0.00 O ATOM 162 CB ILE A 9 -11.648 -6.269 -4.738 1.00 0.00 C ATOM 163 CG1 ILE A 9 -11.567 -7.236 -5.922 1.00 0.00 C ATOM 164 CG2 ILE A 9 -11.777 -4.815 -5.194 1.00 0.00 C ATOM 165 CD1 ILE A 9 -10.293 -7.001 -6.734 1.00 0.00 C ATOM 0 H ILE A 9 -11.190 -8.120 -2.779 1.00 0.00 H new ATOM 0 HA ILE A 9 -9.572 -6.207 -4.399 1.00 0.00 H new ATOM 0 HB ILE A 9 -12.554 -6.514 -4.183 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.587 -8.264 -5.559 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.440 -7.107 -6.562 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.635 -4.717 -5.859 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -11.916 -4.172 -4.325 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -10.872 -4.518 -5.724 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -10.260 -7.701 -7.569 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -10.288 -5.980 -7.116 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -9.422 -7.155 -6.097 1.00 0.00 H new ATOM 177 N ALA A 10 -10.740 -6.055 -1.440 1.00 0.00 N ATOM 178 CA ALA A 10 -10.916 -5.252 -0.244 1.00 0.00 C ATOM 179 C ALA A 10 -9.833 -4.170 -0.196 1.00 0.00 C ATOM 180 O ALA A 10 -8.654 -4.458 -0.388 1.00 0.00 O ATOM 181 CB ALA A 10 -10.887 -6.156 0.991 1.00 0.00 C ATOM 0 H ALA A 10 -10.849 -7.059 -1.299 1.00 0.00 H new ATOM 0 HA ALA A 10 -11.884 -4.752 -0.260 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -11.019 -5.551 1.888 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.692 -6.888 0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.929 -6.674 1.041 1.00 0.00 H new ATOM 187 N TYR A 11 -10.276 -2.946 0.058 1.00 0.00 N ATOM 188 CA TYR A 11 -9.383 -1.802 -0.003 1.00 0.00 C ATOM 189 C TYR A 11 -9.653 -0.834 1.152 1.00 0.00 C ATOM 190 O TYR A 11 -10.703 -0.903 1.790 1.00 0.00 O ATOM 191 CB TYR A 11 -9.531 -1.082 -1.345 1.00 0.00 C ATOM 192 CG TYR A 11 -10.911 -0.511 -1.586 1.00 0.00 C ATOM 193 CD1 TYR A 11 -11.251 0.751 -1.121 1.00 0.00 C ATOM 194 CD2 TYR A 11 -11.869 -1.235 -2.278 1.00 0.00 C ATOM 195 CE1 TYR A 11 -12.511 1.276 -1.337 1.00 0.00 C ATOM 196 CE2 TYR A 11 -13.132 -0.720 -2.502 1.00 0.00 C ATOM 197 CZ TYR A 11 -13.448 0.537 -2.030 1.00 0.00 C ATOM 198 OH TYR A 11 -14.704 1.055 -2.249 1.00 0.00 O ATOM 0 H TYR A 11 -11.240 -2.723 0.306 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.360 -2.165 0.090 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -8.801 -0.274 -1.395 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -9.292 -1.779 -2.148 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -10.519 1.333 -0.581 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -11.624 -2.219 -2.649 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -12.761 2.259 -0.966 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.867 -1.298 -3.043 1.00 0.00 H new ATOM 0 HH TYR A 11 -15.241 0.408 -2.753 1.00 0.00 H new ATOM 208 N LYS A 12 -8.692 0.046 1.382 1.00 0.00 N ATOM 209 CA LYS A 12 -8.879 1.131 2.331 1.00 0.00 C ATOM 210 C LYS A 12 -8.895 2.463 1.580 1.00 0.00 C ATOM 211 O LYS A 12 -8.248 2.604 0.545 1.00 0.00 O ATOM 212 CB LYS A 12 -7.779 1.121 3.394 1.00 0.00 C ATOM 213 CG LYS A 12 -7.666 -0.185 4.170 1.00 0.00 C ATOM 214 CD LYS A 12 -6.372 -0.243 4.969 1.00 0.00 C ATOM 215 CE LYS A 12 -6.434 0.662 6.190 1.00 0.00 C ATOM 216 NZ LYS A 12 -5.223 0.526 7.045 1.00 0.00 N ATOM 0 H LYS A 12 -7.779 0.031 0.927 1.00 0.00 H new ATOM 0 HA LYS A 12 -9.832 0.997 2.842 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -6.823 1.327 2.912 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -7.963 1.933 4.098 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -8.517 -0.285 4.844 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -7.707 -1.026 3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.182 -1.269 5.284 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.537 0.055 4.335 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.537 1.698 5.869 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.321 0.421 6.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.305 1.159 7.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.138 -0.457 7.373 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.379 0.781 6.494 1.00 0.00 H new ATOM 230 N THR A 13 -9.641 3.410 2.134 1.00 0.00 N ATOM 231 CA THR A 13 -9.676 4.752 1.584 1.00 0.00 C ATOM 232 C THR A 13 -8.508 5.580 2.126 1.00 0.00 C ATOM 233 O THR A 13 -8.363 5.735 3.338 1.00 0.00 O ATOM 234 CB THR A 13 -11.003 5.463 1.906 1.00 0.00 C ATOM 235 OG1 THR A 13 -12.092 4.726 1.336 1.00 0.00 O ATOM 236 CG2 THR A 13 -11.001 6.876 1.343 1.00 0.00 C ATOM 0 H THR A 13 -10.225 3.272 2.959 1.00 0.00 H new ATOM 0 HA THR A 13 -9.590 4.663 0.501 1.00 0.00 H new ATOM 0 HB THR A 13 -11.118 5.515 2.989 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.937 5.178 1.543 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.947 7.363 1.580 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.180 7.442 1.784 1.00 0.00 H new ATOM 0 HG23 THR A 13 -10.874 6.836 0.261 1.00 0.00 H new ATOM 244 N CYS A 14 -7.705 6.089 1.203 1.00 0.00 N ATOM 245 CA CYS A 14 -6.478 6.773 1.572 1.00 0.00 C ATOM 246 C CYS A 14 -6.852 8.094 2.253 1.00 0.00 C ATOM 247 O CYS A 14 -7.786 8.770 1.829 1.00 0.00 O ATOM 248 CB CYS A 14 -5.567 6.993 0.363 1.00 0.00 C ATOM 249 SG CYS A 14 -4.938 5.459 -0.413 1.00 0.00 S ATOM 0 H CYS A 14 -7.881 6.041 0.199 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.908 6.155 2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.114 7.565 -0.387 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.717 7.602 0.672 1.00 0.00 H new ATOM 255 N PRO A 15 -6.081 8.426 3.323 1.00 0.00 N ATOM 256 CA PRO A 15 -6.233 9.709 3.984 1.00 0.00 C ATOM 257 C PRO A 15 -5.602 10.831 3.156 1.00 0.00 C ATOM 258 O PRO A 15 -4.693 10.585 2.362 1.00 0.00 O ATOM 259 CB PRO A 15 -5.533 9.516 5.333 1.00 0.00 C ATOM 260 CG PRO A 15 -4.429 8.557 5.045 1.00 0.00 C ATOM 261 CD PRO A 15 -4.970 7.630 3.988 1.00 0.00 C ATOM 0 HA PRO A 15 -7.275 10.005 4.108 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -5.148 10.460 5.720 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -6.218 9.120 6.083 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.538 9.077 4.693 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -4.143 8.007 5.941 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.198 7.350 3.272 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -5.349 6.706 4.425 1.00 0.00 H new ATOM 269 N GLU A 16 -6.104 12.037 3.369 1.00 0.00 N ATOM 270 CA GLU A 16 -5.543 13.208 2.718 1.00 0.00 C ATOM 271 C GLU A 16 -4.055 13.336 3.047 1.00 0.00 C ATOM 272 O GLU A 16 -3.654 13.173 4.199 1.00 0.00 O ATOM 273 CB GLU A 16 -6.296 14.471 3.140 1.00 0.00 C ATOM 274 CG GLU A 16 -5.804 15.749 2.475 1.00 0.00 C ATOM 275 CD GLU A 16 -6.619 16.938 2.902 1.00 0.00 C ATOM 276 OE1 GLU A 16 -7.531 16.761 3.675 1.00 0.00 O ATOM 277 OE2 GLU A 16 -6.264 18.036 2.546 1.00 0.00 O ATOM 0 H GLU A 16 -6.894 12.229 3.984 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.652 13.090 1.640 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.354 14.342 2.912 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -6.214 14.584 4.221 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.757 15.913 2.729 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.856 15.641 1.392 1.00 0.00 H new ATOM 285 N GLY A 17 -3.276 13.629 2.016 1.00 0.00 N ATOM 286 CA GLY A 17 -1.838 13.759 2.178 1.00 0.00 C ATOM 287 C GLY A 17 -1.115 12.509 1.670 1.00 0.00 C ATOM 288 O GLY A 17 0.069 12.563 1.341 1.00 0.00 O ATOM 0 H GLY A 17 -3.614 13.780 1.065 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.485 14.635 1.634 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.600 13.920 3.229 1.00 0.00 H new ATOM 292 N LYS A 18 -1.855 11.412 1.629 1.00 0.00 N ATOM 293 CA LYS A 18 -1.343 10.184 1.044 1.00 0.00 C ATOM 294 C LYS A 18 -1.890 10.033 -0.376 1.00 0.00 C ATOM 295 O LYS A 18 -2.948 10.571 -0.698 1.00 0.00 O ATOM 296 CB LYS A 18 -1.720 8.975 1.901 1.00 0.00 C ATOM 297 CG LYS A 18 -1.089 8.967 3.287 1.00 0.00 C ATOM 298 CD LYS A 18 -1.289 7.626 3.979 1.00 0.00 C ATOM 299 CE LYS A 18 -0.383 7.487 5.192 1.00 0.00 C ATOM 300 NZ LYS A 18 -0.421 6.112 5.761 1.00 0.00 N ATOM 0 H LYS A 18 -2.806 11.347 1.992 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.255 10.235 1.005 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.804 8.945 2.008 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.426 8.066 1.376 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.023 9.181 3.205 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.527 9.760 3.893 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.330 7.525 4.287 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.085 6.818 3.276 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.640 7.735 4.911 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.686 8.204 5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.361 5.994 6.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.327 5.964 6.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.324 5.416 4.994 1.00 0.00 H new ATOM 314 N ASN A 19 -1.144 9.299 -1.187 1.00 0.00 N ATOM 315 CA ASN A 19 -1.405 9.262 -2.616 1.00 0.00 C ATOM 316 C ASN A 19 -0.873 7.951 -3.197 1.00 0.00 C ATOM 317 O ASN A 19 -1.413 7.435 -4.174 1.00 0.00 O ATOM 318 CB ASN A 19 -0.798 10.455 -3.331 1.00 0.00 C ATOM 319 CG ASN A 19 -1.048 10.464 -4.813 1.00 0.00 C ATOM 320 OD1 ASN A 19 -0.551 9.605 -5.552 1.00 0.00 O ATOM 321 ND2 ASN A 19 -1.746 11.475 -5.263 1.00 0.00 N ATOM 0 H ASN A 19 -0.358 8.725 -0.882 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.483 9.315 -2.770 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -1.201 11.370 -2.898 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.277 10.465 -3.153 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.901 11.582 -6.265 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -2.135 12.157 -4.611 1.00 0.00 H new ATOM 328 N LEU A 20 0.179 7.448 -2.569 1.00 0.00 N ATOM 329 CA LEU A 20 0.830 6.240 -3.045 1.00 0.00 C ATOM 330 C LEU A 20 0.195 5.022 -2.367 1.00 0.00 C ATOM 331 O LEU A 20 -0.313 5.127 -1.250 1.00 0.00 O ATOM 332 CB LEU A 20 2.344 6.331 -2.853 1.00 0.00 C ATOM 333 CG LEU A 20 3.015 7.593 -3.404 1.00 0.00 C ATOM 334 CD1 LEU A 20 4.530 7.537 -3.204 1.00 0.00 C ATOM 335 CD2 LEU A 20 2.636 7.817 -4.869 1.00 0.00 C ATOM 0 H LEU A 20 0.597 7.856 -1.733 1.00 0.00 H new ATOM 0 HA LEU A 20 0.677 6.125 -4.118 1.00 0.00 H new ATOM 0 HB2 LEU A 20 2.560 6.265 -1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 20 2.803 5.463 -3.326 1.00 0.00 H new ATOM 0 HG LEU A 20 2.648 8.452 -2.842 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.984 8.444 -3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.754 7.457 -2.140 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.934 6.669 -3.726 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.125 8.719 -5.237 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.958 6.962 -5.463 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.555 7.930 -4.952 1.00 0.00 H new ATOM 347 N CYS A 21 0.248 3.900 -3.068 1.00 0.00 N ATOM 348 CA CYS A 21 -0.184 2.638 -2.491 1.00 0.00 C ATOM 349 C CYS A 21 1.035 1.720 -2.378 1.00 0.00 C ATOM 350 O CYS A 21 1.807 1.586 -3.326 1.00 0.00 O ATOM 351 CB CYS A 21 -1.307 1.998 -3.309 1.00 0.00 C ATOM 352 SG CYS A 21 -2.872 2.946 -3.338 1.00 0.00 S ATOM 0 H CYS A 21 0.583 3.838 -4.029 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.600 2.811 -1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.960 1.865 -4.334 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.508 1.004 -2.909 1.00 0.00 H new ATOM 358 N TYR A 22 1.168 1.108 -1.211 1.00 0.00 N ATOM 359 CA TYR A 22 2.337 0.297 -0.919 1.00 0.00 C ATOM 360 C TYR A 22 1.939 -1.143 -0.594 1.00 0.00 C ATOM 361 O TYR A 22 0.814 -1.399 -0.168 1.00 0.00 O ATOM 362 CB TYR A 22 3.130 0.903 0.241 1.00 0.00 C ATOM 363 CG TYR A 22 2.503 0.674 1.598 1.00 0.00 C ATOM 364 CD1 TYR A 22 2.744 -0.494 2.306 1.00 0.00 C ATOM 365 CD2 TYR A 22 1.673 1.628 2.168 1.00 0.00 C ATOM 366 CE1 TYR A 22 2.174 -0.709 3.547 1.00 0.00 C ATOM 367 CE2 TYR A 22 1.097 1.424 3.406 1.00 0.00 C ATOM 368 CZ TYR A 22 1.350 0.255 4.094 1.00 0.00 C ATOM 369 OH TYR A 22 0.781 0.048 5.328 1.00 0.00 O ATOM 0 H TYR A 22 0.484 1.158 -0.456 1.00 0.00 H new ATOM 0 HA TYR A 22 2.968 0.283 -1.807 1.00 0.00 H new ATOM 0 HB2 TYR A 22 4.135 0.481 0.240 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.234 1.975 0.076 1.00 0.00 H new ATOM 0 HD1 TYR A 22 3.388 -1.249 1.880 1.00 0.00 H new ATOM 0 HD2 TYR A 22 1.474 2.546 1.634 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.372 -1.624 4.085 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.451 2.176 3.834 1.00 0.00 H new ATOM 0 HH TYR A 22 0.230 0.822 5.568 1.00 0.00 H new ATOM 379 N LYS A 23 2.883 -2.049 -0.806 1.00 0.00 N ATOM 380 CA LYS A 23 2.744 -3.407 -0.309 1.00 0.00 C ATOM 381 C LYS A 23 4.043 -3.826 0.384 1.00 0.00 C ATOM 382 O LYS A 23 5.128 -3.403 -0.015 1.00 0.00 O ATOM 383 CB LYS A 23 2.401 -4.371 -1.446 1.00 0.00 C ATOM 384 CG LYS A 23 3.435 -4.420 -2.563 1.00 0.00 C ATOM 385 CD LYS A 23 3.075 -5.470 -3.603 1.00 0.00 C ATOM 386 CE LYS A 23 1.620 -5.354 -4.029 1.00 0.00 C ATOM 387 NZ LYS A 23 1.278 -6.315 -5.113 1.00 0.00 N ATOM 0 H LYS A 23 3.748 -1.868 -1.316 1.00 0.00 H new ATOM 0 HA LYS A 23 1.926 -3.442 0.410 1.00 0.00 H new ATOM 0 HB2 LYS A 23 2.282 -5.373 -1.033 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.439 -4.085 -1.871 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.505 -3.442 -3.039 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.416 -4.642 -2.144 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.721 -5.358 -4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.258 -6.465 -3.196 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.975 -5.533 -3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.422 -4.338 -4.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.328 -6.102 -5.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.972 -6.231 -5.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.295 -7.284 -4.736 1.00 0.00 H new ATOM 401 N MET A 24 3.889 -4.654 1.406 1.00 0.00 N ATOM 402 CA MET A 24 5.032 -5.092 2.191 1.00 0.00 C ATOM 403 C MET A 24 5.279 -6.592 2.010 1.00 0.00 C ATOM 404 O MET A 24 4.335 -7.380 1.980 1.00 0.00 O ATOM 405 CB MET A 24 4.814 -4.761 3.666 1.00 0.00 C ATOM 406 CG MET A 24 4.799 -3.272 3.983 1.00 0.00 C ATOM 407 SD MET A 24 4.414 -2.932 5.712 1.00 0.00 S ATOM 408 CE MET A 24 5.717 -3.844 6.534 1.00 0.00 C ATOM 0 H MET A 24 2.992 -5.033 1.709 1.00 0.00 H new ATOM 0 HA MET A 24 5.915 -4.560 1.837 1.00 0.00 H new ATOM 0 HB2 MET A 24 3.868 -5.198 3.987 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.600 -5.237 4.252 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.771 -2.843 3.741 1.00 0.00 H new ATOM 0 HG3 MET A 24 4.065 -2.777 3.347 1.00 0.00 H new ATOM 0 HE1 MET A 24 5.819 -3.489 7.559 1.00 0.00 H new ATOM 0 HE2 MET A 24 5.470 -4.906 6.540 1.00 0.00 H new ATOM 0 HE3 MET A 24 6.657 -3.694 6.003 1.00 0.00 H new ATOM 418 N PHE A 25 6.552 -6.939 1.895 1.00 0.00 N ATOM 419 CA PHE A 25 6.944 -8.339 1.846 1.00 0.00 C ATOM 420 C PHE A 25 7.797 -8.710 3.060 1.00 0.00 C ATOM 421 O PHE A 25 8.268 -7.835 3.786 1.00 0.00 O ATOM 422 CB PHE A 25 7.777 -8.526 0.577 1.00 0.00 C ATOM 423 CG PHE A 25 7.009 -8.256 -0.718 1.00 0.00 C ATOM 424 CD1 PHE A 25 6.400 -9.281 -1.373 1.00 0.00 C ATOM 425 CD2 PHE A 25 6.934 -6.992 -1.214 1.00 0.00 C ATOM 426 CE1 PHE A 25 5.686 -9.031 -2.575 1.00 0.00 C ATOM 427 CE2 PHE A 25 6.220 -6.743 -2.416 1.00 0.00 C ATOM 428 CZ PHE A 25 5.610 -7.767 -3.071 1.00 0.00 C ATOM 0 H PHE A 25 7.325 -6.277 1.834 1.00 0.00 H new ATOM 0 HA PHE A 25 6.058 -8.974 1.848 1.00 0.00 H new ATOM 0 HB2 PHE A 25 8.640 -7.862 0.620 1.00 0.00 H new ATOM 0 HB3 PHE A 25 8.161 -9.546 0.554 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.459 -10.285 -0.979 1.00 0.00 H new ATOM 0 HD2 PHE A 25 7.417 -6.178 -0.694 1.00 0.00 H new ATOM 0 HE1 PHE A 25 5.203 -9.845 -3.095 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.161 -5.739 -2.810 1.00 0.00 H new ATOM 0 HZ PHE A 25 5.066 -7.577 -3.984 1.00 0.00 H new ATOM 438 N MET A 26 7.967 -10.012 3.248 1.00 0.00 N ATOM 439 CA MET A 26 8.993 -10.511 4.146 1.00 0.00 C ATOM 440 C MET A 26 10.041 -11.324 3.382 1.00 0.00 C ATOM 441 O MET A 26 9.705 -12.060 2.454 1.00 0.00 O ATOM 442 CB MET A 26 8.360 -11.357 5.248 1.00 0.00 C ATOM 443 CG MET A 26 7.417 -10.592 6.166 1.00 0.00 C ATOM 444 SD MET A 26 6.667 -11.644 7.425 1.00 0.00 S ATOM 445 CE MET A 26 5.657 -10.453 8.303 1.00 0.00 C ATOM 0 H MET A 26 7.410 -10.735 2.793 1.00 0.00 H new ATOM 0 HA MET A 26 9.495 -9.658 4.601 1.00 0.00 H new ATOM 0 HB2 MET A 26 7.812 -12.179 4.788 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.153 -11.800 5.850 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.965 -9.785 6.652 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.631 -10.130 5.569 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.431 -10.832 9.300 1.00 0.00 H new ATOM 0 HE2 MET A 26 6.197 -9.510 8.387 1.00 0.00 H new ATOM 0 HE3 MET A 26 4.728 -10.291 7.757 1.00 0.00 H new ATOM 455 N MET A 27 11.288 -11.166 3.799 1.00 0.00 N ATOM 456 CA MET A 27 12.401 -11.752 3.073 1.00 0.00 C ATOM 457 C MET A 27 12.123 -13.218 2.733 1.00 0.00 C ATOM 458 O MET A 27 12.604 -13.727 1.722 1.00 0.00 O ATOM 459 CB MET A 27 13.685 -11.628 3.892 1.00 0.00 C ATOM 460 CG MET A 27 14.283 -10.228 3.917 1.00 0.00 C ATOM 461 SD MET A 27 14.722 -9.631 2.272 1.00 0.00 S ATOM 462 CE MET A 27 16.075 -10.730 1.863 1.00 0.00 C ATOM 0 H MET A 27 11.552 -10.640 4.632 1.00 0.00 H new ATOM 0 HA MET A 27 12.525 -11.208 2.137 1.00 0.00 H new ATOM 0 HB2 MET A 27 13.480 -11.940 4.916 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.426 -12.319 3.490 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.569 -9.540 4.370 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.171 -10.228 4.549 1.00 0.00 H new ATOM 0 HE1 MET A 27 16.624 -10.330 1.010 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.746 -10.815 2.718 1.00 0.00 H new ATOM 0 HE3 MET A 27 15.681 -11.715 1.611 1.00 0.00 H new ATOM 472 N SER A 28 11.344 -13.854 3.596 1.00 0.00 N ATOM 473 CA SER A 28 10.829 -15.182 3.302 1.00 0.00 C ATOM 474 C SER A 28 9.929 -15.133 2.065 1.00 0.00 C ATOM 475 O SER A 28 10.337 -15.545 0.980 1.00 0.00 O ATOM 476 CB SER A 28 10.074 -15.731 4.497 1.00 0.00 C ATOM 477 OG SER A 28 9.555 -17.009 4.250 1.00 0.00 O ATOM 0 H SER A 28 11.057 -13.475 4.498 1.00 0.00 H new ATOM 0 HA SER A 28 11.666 -15.849 3.094 1.00 0.00 H new ATOM 0 HB2 SER A 28 10.740 -15.771 5.359 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.260 -15.053 4.754 1.00 0.00 H new ATOM 0 HG SER A 28 9.078 -17.327 5.044 1.00 0.00 H new ATOM 483 N ASP A 29 8.723 -14.626 2.271 1.00 0.00 N ATOM 484 CA ASP A 29 7.722 -14.626 1.218 1.00 0.00 C ATOM 485 C ASP A 29 7.873 -13.353 0.378 1.00 0.00 C ATOM 486 O ASP A 29 7.178 -12.368 0.609 1.00 0.00 O ATOM 487 CB ASP A 29 6.313 -14.723 1.806 1.00 0.00 C ATOM 488 CG ASP A 29 5.209 -14.887 0.770 1.00 0.00 C ATOM 489 OD1 ASP A 29 5.522 -14.980 -0.394 1.00 0.00 O ATOM 490 OD2 ASP A 29 4.080 -15.075 1.158 1.00 0.00 O ATOM 0 H ASP A 29 8.416 -14.212 3.151 1.00 0.00 H new ATOM 0 HA ASP A 29 7.874 -15.497 0.581 1.00 0.00 H new ATOM 0 HB2 ASP A 29 6.277 -15.567 2.494 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.114 -13.826 2.392 1.00 0.00 H new ATOM 496 N LEU A 30 8.788 -13.422 -0.580 1.00 0.00 N ATOM 497 CA LEU A 30 8.958 -12.334 -1.528 1.00 0.00 C ATOM 498 C LEU A 30 7.852 -12.408 -2.583 1.00 0.00 C ATOM 499 O LEU A 30 7.566 -11.419 -3.258 1.00 0.00 O ATOM 500 CB LEU A 30 10.346 -12.397 -2.178 1.00 0.00 C ATOM 501 CG LEU A 30 11.451 -11.637 -1.434 1.00 0.00 C ATOM 502 CD1 LEU A 30 10.939 -11.164 -0.079 1.00 0.00 C ATOM 503 CD2 LEU A 30 12.666 -12.539 -1.267 1.00 0.00 C ATOM 0 H LEU A 30 9.417 -14.213 -0.719 1.00 0.00 H new ATOM 0 HA LEU A 30 8.884 -11.381 -1.004 1.00 0.00 H new ATOM 0 HB2 LEU A 30 10.642 -13.443 -2.265 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.273 -12.001 -3.191 1.00 0.00 H new ATOM 0 HG LEU A 30 11.742 -10.761 -2.013 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.731 -10.626 0.441 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.085 -10.503 -0.224 1.00 0.00 H new ATOM 0 HD13 LEU A 30 10.634 -12.025 0.516 1.00 0.00 H new ATOM 0 HD21 LEU A 30 13.451 -11.998 -0.738 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.386 -13.424 -0.695 1.00 0.00 H new ATOM 0 HD23 LEU A 30 13.032 -12.842 -2.248 1.00 0.00 H new ATOM 515 N THR A 31 7.262 -13.588 -2.695 1.00 0.00 N ATOM 516 CA THR A 31 6.326 -13.858 -3.772 1.00 0.00 C ATOM 517 C THR A 31 5.013 -13.107 -3.539 1.00 0.00 C ATOM 518 O THR A 31 4.471 -12.497 -4.461 1.00 0.00 O ATOM 519 CB THR A 31 6.038 -15.365 -3.908 1.00 0.00 C ATOM 520 OG1 THR A 31 7.258 -16.063 -4.188 1.00 0.00 O ATOM 521 CG2 THR A 31 5.043 -15.618 -5.030 1.00 0.00 C ATOM 0 H THR A 31 7.414 -14.369 -2.057 1.00 0.00 H new ATOM 0 HA THR A 31 6.786 -13.511 -4.697 1.00 0.00 H new ATOM 0 HB THR A 31 5.612 -15.725 -2.971 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.074 -17.022 -4.273 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.851 -16.688 -5.112 1.00 0.00 H new ATOM 0 HG22 THR A 31 4.110 -15.098 -4.813 1.00 0.00 H new ATOM 0 HG23 THR A 31 5.454 -15.250 -5.970 1.00 0.00 H new ATOM 529 N ILE A 32 4.540 -13.176 -2.304 1.00 0.00 N ATOM 530 CA ILE A 32 3.244 -12.610 -1.967 1.00 0.00 C ATOM 531 C ILE A 32 3.405 -11.631 -0.803 1.00 0.00 C ATOM 532 O ILE A 32 3.936 -11.992 0.247 1.00 0.00 O ATOM 533 CB ILE A 32 2.223 -13.701 -1.592 1.00 0.00 C ATOM 534 CG1 ILE A 32 1.931 -14.596 -2.798 1.00 0.00 C ATOM 535 CG2 ILE A 32 0.941 -13.071 -1.070 1.00 0.00 C ATOM 536 CD1 ILE A 32 1.296 -13.867 -3.961 1.00 0.00 C ATOM 0 H ILE A 32 5.030 -13.615 -1.524 1.00 0.00 H new ATOM 0 HA ILE A 32 2.864 -12.090 -2.846 1.00 0.00 H new ATOM 0 HB ILE A 32 2.649 -14.318 -0.801 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.862 -15.053 -3.133 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.272 -15.406 -2.486 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.230 -13.855 -0.810 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.163 -12.474 -0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.510 -12.432 -1.840 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.120 -14.568 -4.777 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.348 -13.433 -3.644 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.962 -13.074 -4.301 1.00 0.00 H new ATOM 548 N PRO A 33 2.929 -10.380 -1.034 1.00 0.00 N ATOM 549 CA PRO A 33 2.985 -9.355 -0.005 1.00 0.00 C ATOM 550 C PRO A 33 1.972 -9.643 1.106 1.00 0.00 C ATOM 551 O PRO A 33 0.990 -10.350 0.890 1.00 0.00 O ATOM 552 CB PRO A 33 2.672 -8.057 -0.755 1.00 0.00 C ATOM 553 CG PRO A 33 1.814 -8.485 -1.897 1.00 0.00 C ATOM 554 CD PRO A 33 2.333 -9.839 -2.301 1.00 0.00 C ATOM 0 HA PRO A 33 3.950 -9.306 0.499 1.00 0.00 H new ATOM 0 HB2 PRO A 33 2.154 -7.343 -0.115 1.00 0.00 H new ATOM 0 HB3 PRO A 33 3.583 -7.570 -1.103 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.766 -8.538 -1.603 1.00 0.00 H new ATOM 0 HG3 PRO A 33 1.878 -7.777 -2.723 1.00 0.00 H new ATOM 0 HD2 PRO A 33 1.534 -10.480 -2.674 1.00 0.00 H new ATOM 0 HD3 PRO A 33 3.077 -9.763 -3.094 1.00 0.00 H new ATOM 562 N VAL A 34 2.249 -9.080 2.274 1.00 0.00 N ATOM 563 CA VAL A 34 1.576 -9.508 3.489 1.00 0.00 C ATOM 564 C VAL A 34 0.764 -8.343 4.056 1.00 0.00 C ATOM 565 O VAL A 34 -0.180 -8.549 4.814 1.00 0.00 O ATOM 566 CB VAL A 34 2.572 -10.012 4.550 1.00 0.00 C ATOM 567 CG1 VAL A 34 3.338 -11.219 4.030 1.00 0.00 C ATOM 568 CG2 VAL A 34 3.533 -8.903 4.948 1.00 0.00 C ATOM 0 H VAL A 34 2.930 -8.332 2.404 1.00 0.00 H new ATOM 0 HA VAL A 34 0.917 -10.338 3.234 1.00 0.00 H new ATOM 0 HB VAL A 34 2.010 -10.314 5.434 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.037 -11.562 4.792 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.638 -12.020 3.793 1.00 0.00 H new ATOM 0 HG13 VAL A 34 3.889 -10.941 3.131 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.229 -9.277 5.698 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.088 -8.571 4.071 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.971 -8.065 5.360 1.00 0.00 H new ATOM 578 N LYS A 35 1.162 -7.140 3.663 1.00 0.00 N ATOM 579 CA LYS A 35 0.484 -5.940 4.126 1.00 0.00 C ATOM 580 C LYS A 35 0.398 -4.934 2.976 1.00 0.00 C ATOM 581 O LYS A 35 1.357 -4.759 2.226 1.00 0.00 O ATOM 582 CB LYS A 35 1.210 -5.330 5.326 1.00 0.00 C ATOM 583 CG LYS A 35 1.099 -6.144 6.608 1.00 0.00 C ATOM 584 CD LYS A 35 1.754 -5.427 7.778 1.00 0.00 C ATOM 585 CE LYS A 35 0.817 -4.400 8.394 1.00 0.00 C ATOM 586 NZ LYS A 35 1.379 -3.809 9.639 1.00 0.00 N ATOM 0 H LYS A 35 1.944 -6.971 3.030 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.523 -6.203 4.451 1.00 0.00 H new ATOM 0 HB2 LYS A 35 2.264 -5.211 5.076 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.811 -4.332 5.508 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.049 -6.328 6.834 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.570 -7.117 6.465 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.047 -6.155 8.535 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.666 -4.934 7.440 1.00 0.00 H new ATOM 0 HE2 LYS A 35 0.623 -3.607 7.672 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.141 -4.870 8.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 0.709 -3.114 10.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.541 -4.562 10.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.281 -3.338 9.423 1.00 0.00 H new ATOM 600 N ARG A 36 -0.761 -4.298 2.876 1.00 0.00 N ATOM 601 CA ARG A 36 -0.949 -3.239 1.898 1.00 0.00 C ATOM 602 C ARG A 36 -1.765 -2.095 2.507 1.00 0.00 C ATOM 603 O ARG A 36 -2.582 -2.318 3.399 1.00 0.00 O ATOM 604 CB ARG A 36 -1.565 -3.750 0.604 1.00 0.00 C ATOM 605 CG ARG A 36 -0.767 -4.838 -0.097 1.00 0.00 C ATOM 606 CD ARG A 36 -1.140 -6.221 0.296 1.00 0.00 C ATOM 607 NE ARG A 36 -2.557 -6.523 0.167 1.00 0.00 N ATOM 608 CZ ARG A 36 -3.165 -6.866 -0.986 1.00 0.00 C ATOM 609 NH1 ARG A 36 -2.494 -6.915 -2.115 1.00 0.00 N ATOM 610 NH2 ARG A 36 -4.459 -7.129 -0.954 1.00 0.00 N ATOM 0 H ARG A 36 -1.577 -4.495 3.455 1.00 0.00 H new ATOM 0 HA ARG A 36 0.035 -2.853 1.630 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.563 -4.133 0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -1.687 -2.910 -0.080 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.898 -4.731 -1.174 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.292 -4.687 0.112 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -0.574 -6.924 -0.316 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.839 -6.385 1.331 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.131 -6.472 1.009 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.499 -6.692 -2.127 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.968 -7.176 -2.979 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.970 -7.070 -0.073 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.947 -7.391 -1.810 1.00 0.00 H new ATOM 624 N GLY A 37 -1.514 -0.898 1.999 1.00 0.00 N ATOM 625 CA GLY A 37 -2.187 0.286 2.509 1.00 0.00 C ATOM 626 C GLY A 37 -1.740 1.537 1.752 1.00 0.00 C ATOM 627 O GLY A 37 -1.141 1.440 0.682 1.00 0.00 O ATOM 0 H GLY A 37 -0.855 -0.722 1.241 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.266 0.165 2.414 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.971 0.402 3.571 1.00 0.00 H new ATOM 631 N CYS A 38 -2.049 2.687 2.336 1.00 0.00 N ATOM 632 CA CYS A 38 -1.738 3.956 1.702 1.00 0.00 C ATOM 633 C CYS A 38 -0.487 4.532 2.368 1.00 0.00 C ATOM 634 O CYS A 38 -0.192 4.219 3.519 1.00 0.00 O ATOM 635 CB CYS A 38 -2.920 4.927 1.772 1.00 0.00 C ATOM 636 SG CYS A 38 -4.506 4.252 1.151 1.00 0.00 S ATOM 0 H CYS A 38 -2.512 2.765 3.242 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.543 3.798 0.641 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.055 5.239 2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.672 5.821 1.199 1.00 0.00 H new ATOM 642 N ILE A 39 0.215 5.365 1.614 1.00 0.00 N ATOM 643 CA ILE A 39 1.278 6.175 2.183 1.00 0.00 C ATOM 644 C ILE A 39 1.562 7.360 1.258 1.00 0.00 C ATOM 645 O ILE A 39 1.198 7.335 0.084 1.00 0.00 O ATOM 646 CB ILE A 39 2.568 5.362 2.396 1.00 0.00 C ATOM 647 CG1 ILE A 39 3.536 6.125 3.304 1.00 0.00 C ATOM 648 CG2 ILE A 39 3.224 5.044 1.061 1.00 0.00 C ATOM 649 CD1 ILE A 39 4.541 5.240 4.005 1.00 0.00 C ATOM 0 H ILE A 39 0.068 5.496 0.613 1.00 0.00 H new ATOM 0 HA ILE A 39 0.946 6.529 3.159 1.00 0.00 H new ATOM 0 HB ILE A 39 2.308 4.422 2.882 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.071 6.865 2.709 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.963 6.672 4.053 1.00 0.00 H new ATOM 0 HG21 ILE A 39 4.134 4.469 1.231 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.536 4.462 0.447 1.00 0.00 H new ATOM 0 HG23 ILE A 39 3.472 5.973 0.547 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.192 5.852 4.630 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.016 4.516 4.628 1.00 0.00 H new ATOM 0 HD13 ILE A 39 5.141 4.713 3.263 1.00 0.00 H new ATOM 661 N ASP A 40 2.212 8.367 1.822 1.00 0.00 N ATOM 662 CA ASP A 40 2.574 9.546 1.056 1.00 0.00 C ATOM 663 C ASP A 40 3.959 9.344 0.437 1.00 0.00 C ATOM 664 O ASP A 40 4.143 9.545 -0.761 1.00 0.00 O ATOM 665 CB ASP A 40 2.554 10.798 1.938 1.00 0.00 C ATOM 666 CG ASP A 40 3.348 10.670 3.230 1.00 0.00 C ATOM 667 OD1 ASP A 40 3.764 9.580 3.544 1.00 0.00 O ATOM 668 OD2 ASP A 40 3.668 11.680 3.810 1.00 0.00 O ATOM 0 H ASP A 40 2.497 8.390 2.801 1.00 0.00 H new ATOM 0 HA ASP A 40 1.843 9.690 0.261 1.00 0.00 H new ATOM 0 HB2 ASP A 40 2.948 11.637 1.365 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.520 11.038 2.184 1.00 0.00 H new ATOM 674 N VAL A 41 4.896 8.946 1.284 1.00 0.00 N ATOM 675 CA VAL A 41 6.273 8.778 0.852 1.00 0.00 C ATOM 676 C VAL A 41 6.663 7.304 0.963 1.00 0.00 C ATOM 677 O VAL A 41 6.489 6.688 2.013 1.00 0.00 O ATOM 678 CB VAL A 41 7.245 9.637 1.683 1.00 0.00 C ATOM 679 CG1 VAL A 41 8.676 9.432 1.208 1.00 0.00 C ATOM 680 CG2 VAL A 41 6.863 11.106 1.600 1.00 0.00 C ATOM 0 H VAL A 41 4.729 8.735 2.268 1.00 0.00 H new ATOM 0 HA VAL A 41 6.343 9.109 -0.184 1.00 0.00 H new ATOM 0 HB VAL A 41 7.178 9.322 2.724 1.00 0.00 H new ATOM 0 HG11 VAL A 41 9.349 10.046 1.806 1.00 0.00 H new ATOM 0 HG12 VAL A 41 8.949 8.382 1.317 1.00 0.00 H new ATOM 0 HG13 VAL A 41 8.756 9.720 0.160 1.00 0.00 H new ATOM 0 HG21 VAL A 41 7.561 11.697 2.193 1.00 0.00 H new ATOM 0 HG22 VAL A 41 6.901 11.434 0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 41 5.853 11.242 1.986 1.00 0.00 H new ATOM 690 N CYS A 42 7.182 6.777 -0.137 1.00 0.00 N ATOM 691 CA CYS A 42 7.518 5.366 -0.205 1.00 0.00 C ATOM 692 C CYS A 42 8.728 5.116 0.697 1.00 0.00 C ATOM 693 O CYS A 42 9.769 5.751 0.537 1.00 0.00 O ATOM 694 CB CYS A 42 7.778 4.914 -1.645 1.00 0.00 C ATOM 695 SG CYS A 42 8.082 3.121 -1.844 1.00 0.00 S ATOM 0 H CYS A 42 7.378 7.303 -0.989 1.00 0.00 H new ATOM 0 HA CYS A 42 6.674 4.772 0.146 1.00 0.00 H new ATOM 0 HB2 CYS A 42 6.922 5.193 -2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 42 8.639 5.459 -2.032 1.00 0.00 H new ATOM 701 N PRO A 43 8.546 4.165 1.654 1.00 0.00 N ATOM 702 CA PRO A 43 9.597 3.851 2.607 1.00 0.00 C ATOM 703 C PRO A 43 10.675 2.977 1.967 1.00 0.00 C ATOM 704 O PRO A 43 10.372 2.109 1.148 1.00 0.00 O ATOM 705 CB PRO A 43 8.863 3.131 3.743 1.00 0.00 C ATOM 706 CG PRO A 43 7.697 2.480 3.079 1.00 0.00 C ATOM 707 CD PRO A 43 7.303 3.412 1.964 1.00 0.00 C ATOM 0 HA PRO A 43 10.128 4.734 2.963 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.505 2.396 4.228 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.541 3.831 4.514 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.963 1.496 2.693 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.875 2.336 3.780 1.00 0.00 H new ATOM 0 HD2 PRO A 43 6.945 2.862 1.094 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.499 4.081 2.271 1.00 0.00 H new ATOM 715 N LYS A 44 11.912 3.234 2.363 1.00 0.00 N ATOM 716 CA LYS A 44 13.040 2.480 1.840 1.00 0.00 C ATOM 717 C LYS A 44 12.974 1.044 2.365 1.00 0.00 C ATOM 718 O LYS A 44 12.331 0.780 3.378 1.00 0.00 O ATOM 719 CB LYS A 44 14.364 3.139 2.226 1.00 0.00 C ATOM 720 CG LYS A 44 14.597 4.504 1.592 1.00 0.00 C ATOM 721 CD LYS A 44 15.924 5.101 2.033 1.00 0.00 C ATOM 722 CE LYS A 44 16.185 6.437 1.355 1.00 0.00 C ATOM 723 NZ LYS A 44 17.479 7.037 1.782 1.00 0.00 N ATOM 0 H LYS A 44 12.159 3.955 3.041 1.00 0.00 H new ATOM 0 HA LYS A 44 12.986 2.467 0.751 1.00 0.00 H new ATOM 0 HB2 LYS A 44 14.400 3.245 3.310 1.00 0.00 H new ATOM 0 HB3 LYS A 44 15.182 2.476 1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 44 14.581 4.410 0.506 1.00 0.00 H new ATOM 0 HG3 LYS A 44 13.785 5.177 1.865 1.00 0.00 H new ATOM 0 HD2 LYS A 44 15.923 5.235 3.115 1.00 0.00 H new ATOM 0 HD3 LYS A 44 16.732 4.408 1.798 1.00 0.00 H new ATOM 0 HE2 LYS A 44 16.188 6.300 0.274 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.372 7.126 1.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 17.617 7.946 1.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 17.467 7.192 2.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 18.258 6.392 1.538 1.00 0.00 H new ATOM 737 N ASN A 45 13.650 0.156 1.650 1.00 0.00 N ATOM 738 CA ASN A 45 13.570 -1.263 1.951 1.00 0.00 C ATOM 739 C ASN A 45 14.382 -1.559 3.213 1.00 0.00 C ATOM 740 O ASN A 45 15.414 -0.934 3.452 1.00 0.00 O ATOM 741 CB ASN A 45 14.046 -2.114 0.788 1.00 0.00 C ATOM 742 CG ASN A 45 13.159 -2.036 -0.423 1.00 0.00 C ATOM 743 OD1 ASN A 45 11.963 -1.738 -0.324 1.00 0.00 O ATOM 744 ND2 ASN A 45 13.717 -2.381 -1.555 1.00 0.00 N ATOM 0 H ASN A 45 14.255 0.392 0.864 1.00 0.00 H new ATOM 0 HA ASN A 45 12.525 -1.521 2.123 1.00 0.00 H new ATOM 0 HB2 ASN A 45 15.053 -1.803 0.510 1.00 0.00 H new ATOM 0 HB3 ASN A 45 14.112 -3.152 1.113 1.00 0.00 H new ATOM 0 HD21 ASN A 45 13.160 -2.413 -2.409 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.709 -2.618 -1.583 1.00 0.00 H new ATOM 751 N SER A 46 13.886 -2.511 3.988 1.00 0.00 N ATOM 752 CA SER A 46 14.578 -2.930 5.195 1.00 0.00 C ATOM 753 C SER A 46 15.147 -4.338 5.009 1.00 0.00 C ATOM 754 O SER A 46 14.934 -4.966 3.973 1.00 0.00 O ATOM 755 CB SER A 46 13.639 -2.880 6.384 1.00 0.00 C ATOM 756 OG SER A 46 12.626 -3.844 6.297 1.00 0.00 O ATOM 0 H SER A 46 13.013 -3.005 3.804 1.00 0.00 H new ATOM 0 HA SER A 46 15.405 -2.246 5.387 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.208 -3.034 7.301 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.191 -1.889 6.450 1.00 0.00 H new ATOM 0 HG SER A 46 12.234 -3.826 5.399 1.00 0.00 H new ATOM 762 N LEU A 47 15.860 -4.793 6.028 1.00 0.00 N ATOM 763 CA LEU A 47 16.527 -6.083 5.961 1.00 0.00 C ATOM 764 C LEU A 47 15.495 -7.196 6.145 1.00 0.00 C ATOM 765 O LEU A 47 15.680 -8.309 5.655 1.00 0.00 O ATOM 766 CB LEU A 47 17.631 -6.178 7.023 1.00 0.00 C ATOM 767 CG LEU A 47 18.786 -5.182 6.853 1.00 0.00 C ATOM 768 CD1 LEU A 47 19.745 -5.290 8.030 1.00 0.00 C ATOM 769 CD2 LEU A 47 19.507 -5.456 5.542 1.00 0.00 C ATOM 0 H LEU A 47 15.991 -4.291 6.906 1.00 0.00 H new ATOM 0 HA LEU A 47 16.999 -6.194 4.985 1.00 0.00 H new ATOM 0 HB2 LEU A 47 17.183 -6.026 8.005 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.039 -7.189 7.011 1.00 0.00 H new ATOM 0 HG LEU A 47 18.390 -4.167 6.828 1.00 0.00 H new ATOM 0 HD11 LEU A 47 20.561 -4.579 7.901 1.00 0.00 H new ATOM 0 HD12 LEU A 47 19.213 -5.067 8.955 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.149 -6.301 8.079 1.00 0.00 H new ATOM 0 HD21 LEU A 47 20.327 -4.748 5.423 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.903 -6.472 5.550 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.809 -5.345 4.713 1.00 0.00 H new ATOM 781 N LEU A 48 14.427 -6.857 6.853 1.00 0.00 N ATOM 782 CA LEU A 48 13.445 -7.851 7.254 1.00 0.00 C ATOM 783 C LEU A 48 12.299 -7.865 6.241 1.00 0.00 C ATOM 784 O LEU A 48 11.894 -8.927 5.772 1.00 0.00 O ATOM 785 CB LEU A 48 12.927 -7.559 8.668 1.00 0.00 C ATOM 786 CG LEU A 48 13.988 -7.602 9.774 1.00 0.00 C ATOM 787 CD1 LEU A 48 13.365 -7.216 11.110 1.00 0.00 C ATOM 788 CD2 LEU A 48 14.593 -8.996 9.845 1.00 0.00 C ATOM 0 H LEU A 48 14.220 -5.906 7.160 1.00 0.00 H new ATOM 0 HA LEU A 48 13.913 -8.835 7.273 1.00 0.00 H new ATOM 0 HB2 LEU A 48 12.462 -6.573 8.671 1.00 0.00 H new ATOM 0 HB3 LEU A 48 12.146 -8.281 8.908 1.00 0.00 H new ATOM 0 HG LEU A 48 14.779 -6.888 9.547 1.00 0.00 H new ATOM 0 HD11 LEU A 48 14.126 -7.249 11.890 1.00 0.00 H new ATOM 0 HD12 LEU A 48 12.958 -6.207 11.044 1.00 0.00 H new ATOM 0 HD13 LEU A 48 12.565 -7.915 11.354 1.00 0.00 H new ATOM 0 HD21 LEU A 48 15.347 -9.026 10.631 1.00 0.00 H new ATOM 0 HD22 LEU A 48 13.810 -9.722 10.065 1.00 0.00 H new ATOM 0 HD23 LEU A 48 15.056 -9.241 8.889 1.00 0.00 H new ATOM 800 N VAL A 49 11.810 -6.673 5.933 1.00 0.00 N ATOM 801 CA VAL A 49 10.660 -6.540 5.054 1.00 0.00 C ATOM 802 C VAL A 49 11.020 -5.626 3.883 1.00 0.00 C ATOM 803 O VAL A 49 11.805 -4.690 4.040 1.00 0.00 O ATOM 804 CB VAL A 49 9.434 -5.977 5.795 1.00 0.00 C ATOM 805 CG1 VAL A 49 8.965 -6.951 6.867 1.00 0.00 C ATOM 806 CG2 VAL A 49 9.757 -4.624 6.411 1.00 0.00 C ATOM 0 H VAL A 49 12.189 -5.790 6.276 1.00 0.00 H new ATOM 0 HA VAL A 49 10.398 -7.533 4.690 1.00 0.00 H new ATOM 0 HB VAL A 49 8.628 -5.843 5.073 1.00 0.00 H new ATOM 0 HG11 VAL A 49 8.098 -6.537 7.381 1.00 0.00 H new ATOM 0 HG12 VAL A 49 8.693 -7.899 6.403 1.00 0.00 H new ATOM 0 HG13 VAL A 49 9.768 -7.115 7.586 1.00 0.00 H new ATOM 0 HG21 VAL A 49 8.878 -4.242 6.931 1.00 0.00 H new ATOM 0 HG22 VAL A 49 10.578 -4.733 7.119 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.046 -3.926 5.625 1.00 0.00 H new ATOM 816 N LYS A 50 10.433 -5.928 2.734 1.00 0.00 N ATOM 817 CA LYS A 50 10.651 -5.120 1.546 1.00 0.00 C ATOM 818 C LYS A 50 9.423 -4.241 1.301 1.00 0.00 C ATOM 819 O LYS A 50 8.295 -4.656 1.562 1.00 0.00 O ATOM 820 CB LYS A 50 10.936 -6.004 0.331 1.00 0.00 C ATOM 821 CG LYS A 50 11.138 -5.238 -0.970 1.00 0.00 C ATOM 822 CD LYS A 50 11.367 -6.184 -2.138 1.00 0.00 C ATOM 823 CE LYS A 50 11.524 -5.422 -3.446 1.00 0.00 C ATOM 824 NZ LYS A 50 11.704 -6.337 -4.606 1.00 0.00 N ATOM 0 H LYS A 50 9.806 -6.722 2.601 1.00 0.00 H new ATOM 0 HA LYS A 50 11.522 -4.484 1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 50 11.827 -6.599 0.531 1.00 0.00 H new ATOM 0 HB3 LYS A 50 10.109 -6.702 0.203 1.00 0.00 H new ATOM 0 HG2 LYS A 50 10.265 -4.617 -1.168 1.00 0.00 H new ATOM 0 HG3 LYS A 50 11.991 -4.566 -0.871 1.00 0.00 H new ATOM 0 HD2 LYS A 50 12.259 -6.782 -1.954 1.00 0.00 H new ATOM 0 HD3 LYS A 50 10.529 -6.877 -2.217 1.00 0.00 H new ATOM 0 HE2 LYS A 50 10.646 -4.798 -3.610 1.00 0.00 H new ATOM 0 HE3 LYS A 50 12.382 -4.753 -3.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 11.807 -5.778 -5.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 12.556 -6.915 -4.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 10.874 -6.958 -4.690 1.00 0.00 H new ATOM 838 N TYR A 51 9.685 -3.041 0.802 1.00 0.00 N ATOM 839 CA TYR A 51 8.618 -2.085 0.556 1.00 0.00 C ATOM 840 C TYR A 51 8.501 -1.770 -0.937 1.00 0.00 C ATOM 841 O TYR A 51 9.487 -1.409 -1.579 1.00 0.00 O ATOM 842 CB TYR A 51 8.858 -0.801 1.353 1.00 0.00 C ATOM 843 CG TYR A 51 8.796 -0.990 2.852 1.00 0.00 C ATOM 844 CD1 TYR A 51 9.947 -1.220 3.591 1.00 0.00 C ATOM 845 CD2 TYR A 51 7.584 -0.934 3.525 1.00 0.00 C ATOM 846 CE1 TYR A 51 9.895 -1.393 4.961 1.00 0.00 C ATOM 847 CE2 TYR A 51 7.520 -1.105 4.895 1.00 0.00 C ATOM 848 CZ TYR A 51 8.678 -1.335 5.609 1.00 0.00 C ATOM 849 OH TYR A 51 8.619 -1.505 6.973 1.00 0.00 O ATOM 0 H TYR A 51 10.619 -2.709 0.562 1.00 0.00 H new ATOM 0 HA TYR A 51 7.680 -2.531 0.885 1.00 0.00 H new ATOM 0 HB2 TYR A 51 9.835 -0.398 1.088 1.00 0.00 H new ATOM 0 HB3 TYR A 51 8.116 -0.059 1.059 1.00 0.00 H new ATOM 0 HD1 TYR A 51 10.901 -1.265 3.087 1.00 0.00 H new ATOM 0 HD2 TYR A 51 6.676 -0.754 2.969 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.801 -1.572 5.521 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.569 -1.059 5.404 1.00 0.00 H new ATOM 0 HH TYR A 51 7.688 -1.434 7.272 1.00 0.00 H new ATOM 859 N VAL A 52 7.286 -1.916 -1.447 1.00 0.00 N ATOM 860 CA VAL A 52 6.990 -1.501 -2.809 1.00 0.00 C ATOM 861 C VAL A 52 5.817 -0.521 -2.795 1.00 0.00 C ATOM 862 O VAL A 52 4.809 -0.763 -2.132 1.00 0.00 O ATOM 863 CB VAL A 52 6.656 -2.700 -3.715 1.00 0.00 C ATOM 864 CG1 VAL A 52 6.385 -2.232 -5.138 1.00 0.00 C ATOM 865 CG2 VAL A 52 7.789 -3.715 -3.696 1.00 0.00 C ATOM 0 H VAL A 52 6.495 -2.316 -0.942 1.00 0.00 H new ATOM 0 HA VAL A 52 7.879 -1.019 -3.216 1.00 0.00 H new ATOM 0 HB VAL A 52 5.756 -3.181 -3.332 1.00 0.00 H new ATOM 0 HG11 VAL A 52 6.151 -3.092 -5.765 1.00 0.00 H new ATOM 0 HG12 VAL A 52 5.542 -1.541 -5.139 1.00 0.00 H new ATOM 0 HG13 VAL A 52 7.268 -1.727 -5.529 1.00 0.00 H new ATOM 0 HG21 VAL A 52 7.535 -4.556 -4.342 1.00 0.00 H new ATOM 0 HG22 VAL A 52 8.705 -3.245 -4.055 1.00 0.00 H new ATOM 0 HG23 VAL A 52 7.940 -4.073 -2.678 1.00 0.00 H new ATOM 875 N CYS A 53 5.985 0.565 -3.534 1.00 0.00 N ATOM 876 CA CYS A 53 4.927 1.549 -3.672 1.00 0.00 C ATOM 877 C CYS A 53 4.586 1.685 -5.157 1.00 0.00 C ATOM 878 O CYS A 53 5.364 1.274 -6.016 1.00 0.00 O ATOM 879 CB CYS A 53 5.317 2.892 -3.050 1.00 0.00 C ATOM 880 SG CYS A 53 6.138 2.772 -1.419 1.00 0.00 S ATOM 0 H CYS A 53 6.840 0.785 -4.044 1.00 0.00 H new ATOM 0 HA CYS A 53 4.044 1.214 -3.127 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.981 3.416 -3.738 1.00 0.00 H new ATOM 0 HB3 CYS A 53 4.420 3.502 -2.946 1.00 0.00 H new ATOM 886 N CYS A 54 3.423 2.266 -5.414 1.00 0.00 N ATOM 887 CA CYS A 54 3.032 2.587 -6.776 1.00 0.00 C ATOM 888 C CYS A 54 1.939 3.656 -6.723 1.00 0.00 C ATOM 889 O CYS A 54 1.165 3.710 -5.769 1.00 0.00 O ATOM 890 CB CYS A 54 2.575 1.342 -7.541 1.00 0.00 C ATOM 891 SG CYS A 54 1.489 0.216 -6.595 1.00 0.00 S ATOM 0 H CYS A 54 2.739 2.523 -4.702 1.00 0.00 H new ATOM 0 HA CYS A 54 3.892 2.975 -7.322 1.00 0.00 H new ATOM 0 HB2 CYS A 54 2.050 1.659 -8.442 1.00 0.00 H new ATOM 0 HB3 CYS A 54 3.456 0.788 -7.864 1.00 0.00 H new ATOM 897 N ASN A 55 1.910 4.479 -7.760 1.00 0.00 N ATOM 898 CA ASN A 55 1.315 5.800 -7.650 1.00 0.00 C ATOM 899 C ASN A 55 -0.046 5.803 -8.348 1.00 0.00 C ATOM 900 O ASN A 55 -0.462 6.821 -8.899 1.00 0.00 O ATOM 901 CB ASN A 55 2.221 6.875 -8.225 1.00 0.00 C ATOM 902 CG ASN A 55 2.498 6.710 -9.694 1.00 0.00 C ATOM 903 OD1 ASN A 55 2.174 5.680 -10.296 1.00 0.00 O ATOM 904 ND2 ASN A 55 3.169 7.684 -10.254 1.00 0.00 N ATOM 0 H ASN A 55 2.289 4.257 -8.681 1.00 0.00 H new ATOM 0 HA ASN A 55 1.180 6.031 -6.593 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.764 7.850 -8.058 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.167 6.869 -7.683 1.00 0.00 H new ATOM 0 HD21 ASN A 55 3.449 7.614 -11.232 1.00 0.00 H new ATOM 0 HD22 ASN A 55 3.412 8.514 -9.712 1.00 0.00 H new ATOM 911 N THR A 56 -0.701 4.653 -8.303 1.00 0.00 N ATOM 912 CA THR A 56 -2.044 4.535 -8.844 1.00 0.00 C ATOM 913 C THR A 56 -2.942 3.765 -7.874 1.00 0.00 C ATOM 914 O THR A 56 -2.468 3.235 -6.869 1.00 0.00 O ATOM 915 CB THR A 56 -2.045 3.830 -10.213 1.00 0.00 C ATOM 916 OG1 THR A 56 -1.457 2.528 -10.083 1.00 0.00 O ATOM 917 CG2 THR A 56 -1.254 4.639 -11.229 1.00 0.00 C ATOM 0 H THR A 56 -0.327 3.794 -7.900 1.00 0.00 H new ATOM 0 HA THR A 56 -2.431 5.545 -8.979 1.00 0.00 H new ATOM 0 HB THR A 56 -3.075 3.739 -10.558 1.00 0.00 H new ATOM 0 HG1 THR A 56 -1.460 2.079 -10.954 1.00 0.00 H new ATOM 0 HG21 THR A 56 -1.265 4.126 -12.191 1.00 0.00 H new ATOM 0 HG22 THR A 56 -1.704 5.626 -11.339 1.00 0.00 H new ATOM 0 HG23 THR A 56 -0.225 4.746 -10.887 1.00 0.00 H new ATOM 925 N ASP A 57 -4.225 3.727 -8.207 1.00 0.00 N ATOM 926 CA ASP A 57 -5.218 3.183 -7.298 1.00 0.00 C ATOM 927 C ASP A 57 -5.130 1.655 -7.307 1.00 0.00 C ATOM 928 O ASP A 57 -4.998 1.043 -8.366 1.00 0.00 O ATOM 929 CB ASP A 57 -6.624 3.648 -7.686 1.00 0.00 C ATOM 930 CG ASP A 57 -6.917 5.106 -7.361 1.00 0.00 C ATOM 931 OD1 ASP A 57 -6.771 5.480 -6.221 1.00 0.00 O ATOM 932 OD2 ASP A 57 -7.130 5.867 -8.274 1.00 0.00 O ATOM 0 H ASP A 57 -4.598 4.064 -9.094 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.017 3.547 -6.291 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.763 3.492 -8.756 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -7.355 3.021 -7.175 1.00 0.00 H new ATOM 938 N ARG A 58 -5.203 1.083 -6.116 1.00 0.00 N ATOM 939 CA ARG A 58 -5.300 -0.361 -5.981 1.00 0.00 C ATOM 940 C ARG A 58 -4.216 -1.045 -6.816 1.00 0.00 C ATOM 941 O ARG A 58 -4.424 -2.142 -7.333 1.00 0.00 O ATOM 942 CB ARG A 58 -6.673 -0.865 -6.430 1.00 0.00 C ATOM 943 CG ARG A 58 -7.786 -0.268 -5.566 1.00 0.00 C ATOM 944 CD ARG A 58 -9.144 -0.388 -6.262 1.00 0.00 C ATOM 945 NE ARG A 58 -9.245 0.610 -7.350 1.00 0.00 N ATOM 946 CZ ARG A 58 -10.197 0.595 -8.307 1.00 0.00 C ATOM 947 NH1 ARG A 58 -10.192 1.537 -9.230 1.00 0.00 N ATOM 948 NH2 ARG A 58 -11.139 -0.372 -8.318 1.00 0.00 N ATOM 0 H ARG A 58 -5.197 1.594 -5.233 1.00 0.00 H new ATOM 0 HA ARG A 58 -5.162 -0.606 -4.928 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -6.837 -0.601 -7.475 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -6.703 -1.953 -6.368 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -7.819 -0.780 -4.605 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -7.570 0.780 -5.361 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -9.267 -1.393 -6.666 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -9.947 -0.234 -5.541 1.00 0.00 H new ATOM 0 HE ARG A 58 -8.551 1.357 -7.379 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -9.476 2.263 -9.214 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -10.904 1.540 -9.960 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.134 -1.097 -7.600 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -11.856 -0.378 -9.044 1.00 0.00 H new ATOM 962 N CYS A 59 -3.082 -0.367 -6.923 1.00 0.00 N ATOM 963 CA CYS A 59 -2.003 -0.843 -7.773 1.00 0.00 C ATOM 964 C CYS A 59 -1.205 -1.891 -6.996 1.00 0.00 C ATOM 965 O CYS A 59 -0.515 -2.719 -7.590 1.00 0.00 O ATOM 966 CB CYS A 59 -1.169 0.414 -8.023 1.00 0.00 C ATOM 967 SG CYS A 59 -0.341 1.068 -6.554 1.00 0.00 S ATOM 0 H CYS A 59 -2.887 0.508 -6.436 1.00 0.00 H new ATOM 0 HA CYS A 59 -2.328 -1.308 -8.704 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -0.417 0.191 -8.780 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.816 1.188 -8.435 1.00 0.00 H new ATOM 973 N ASN A 60 -1.325 -1.824 -5.678 1.00 0.00 N ATOM 974 CA ASN A 60 -0.706 -2.817 -4.818 1.00 0.00 C ATOM 975 C ASN A 60 -1.666 -3.995 -4.633 1.00 0.00 C ATOM 976 O ASN A 60 -1.421 -4.879 -3.814 1.00 0.00 O ATOM 977 CB ASN A 60 -0.401 -2.237 -3.435 1.00 0.00 C ATOM 978 CG ASN A 60 -1.671 -1.694 -2.776 1.00 0.00 C ATOM 979 OD1 ASN A 60 -2.772 -1.830 -3.282 1.00 0.00 O ATOM 980 ND2 ASN A 60 -1.455 -1.069 -1.621 1.00 0.00 N ATOM 981 OXT ASN A 60 -2.667 -4.062 -5.291 1.00 0.00 O ATOM 0 H ASN A 60 -1.842 -1.096 -5.185 1.00 0.00 H new ATOM 0 HA ASN A 60 0.224 -3.136 -5.289 1.00 0.00 H new ATOM 0 HB2 ASN A 60 0.040 -3.008 -2.803 1.00 0.00 H new ATOM 0 HB3 ASN A 60 0.336 -1.439 -3.526 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.238 -0.669 -1.104 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -0.507 -0.990 -1.253 1.00 0.00 H new TER 988 ASN A 60