USER MOD reduce.3.24.130724 H: found=0, std=0, add=498, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 493 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 159:sc= -0.197 (180deg=-0.99) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 0 MET CE :methyl 166:sc=-0.00239 (180deg=-0.219) USER MOD Single : A 0 MET N :NH3+ 174:sc= 0.925 (180deg=0.838) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 1.56 K(o=1.6,f=-7.5!) USER MOD Single : A 5 LYS NZ :NH3+ 174:sc= 0.92 (180deg=0.887) USER MOD Single : A 11 TYR OH : rot 180:sc= 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+ 171:sc= 0 (180deg=-0.0402) USER MOD Single : A 19 ASN : amide:sc= -0.387 K(o=-0.39,f=-2.4) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 MET CE :methyl -165:sc= 0 (180deg=-0.173) USER MOD Single : A 27 MET CE :methyl -166:sc= -0.0178 (180deg=-0.281) 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= 0.724 K(o=0.72,f=-3.5!) USER MOD Single : A 46 SER OG : rot -51:sc= 1.33 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= 0.0257 K(o=0.026,f=-3.8!) USER MOD Single : A 56 THR OG1 : rot 130:sc= -1.39 USER MOD Single : A 60 ASN : amide:sc= -2.13! C(o=-2.1!,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 0 -9.489 10.893 1.721 1.00 0.00 N ATOM 2 CA MET A 0 -10.813 10.781 1.134 1.00 0.00 C ATOM 3 C MET A 0 -11.018 9.404 0.501 1.00 0.00 C ATOM 4 O MET A 0 -12.010 8.731 0.775 1.00 0.00 O ATOM 5 CB MET A 0 -11.021 11.882 0.097 1.00 0.00 C ATOM 6 CG MET A 0 -12.394 11.876 -0.561 1.00 0.00 C ATOM 7 SD MET A 0 -12.564 13.149 -1.827 1.00 0.00 S ATOM 8 CE MET A 0 -11.540 12.470 -3.130 1.00 0.00 C ATOM 0 H1 MET A 0 -9.338 11.867 2.053 1.00 0.00 H new ATOM 0 H2 MET A 0 -9.409 10.237 2.524 1.00 0.00 H new ATOM 0 H3 MET A 0 -8.771 10.656 1.007 1.00 0.00 H new ATOM 0 HA MET A 0 -11.551 10.899 1.927 1.00 0.00 H new ATOM 0 HB2 MET A 0 -10.865 12.849 0.575 1.00 0.00 H new ATOM 0 HB3 MET A 0 -10.260 11.783 -0.677 1.00 0.00 H new ATOM 0 HG2 MET A 0 -12.574 10.898 -1.008 1.00 0.00 H new ATOM 0 HG3 MET A 0 -13.159 12.023 0.202 1.00 0.00 H new ATOM 0 HE1 MET A 0 -11.735 13.003 -4.061 1.00 0.00 H new ATOM 0 HE2 MET A 0 -10.489 12.580 -2.862 1.00 0.00 H new ATOM 0 HE3 MET A 0 -11.772 11.413 -3.261 1.00 0.00 H new ATOM 21 N LEU A 1 -10.062 9.025 -0.339 1.00 0.00 N ATOM 22 CA LEU A 1 -10.197 7.812 -1.126 1.00 0.00 C ATOM 23 C LEU A 1 -10.168 6.600 -0.195 1.00 0.00 C ATOM 24 O LEU A 1 -10.055 6.748 1.021 1.00 0.00 O ATOM 25 CB LEU A 1 -9.085 7.726 -2.178 1.00 0.00 C ATOM 26 CG LEU A 1 -9.110 8.826 -3.248 1.00 0.00 C ATOM 27 CD1 LEU A 1 -7.966 8.624 -4.232 1.00 0.00 C ATOM 28 CD2 LEU A 1 -10.450 8.804 -3.967 1.00 0.00 C ATOM 0 H LEU A 1 -9.193 9.537 -0.490 1.00 0.00 H new ATOM 0 HA LEU A 1 -11.150 7.828 -1.655 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -8.122 7.759 -1.669 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -9.150 6.758 -2.674 1.00 0.00 H new ATOM 0 HG LEU A 1 -8.982 9.799 -2.773 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.993 9.410 -4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -7.016 8.665 -3.699 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -8.069 7.652 -4.715 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.468 9.585 -4.727 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -10.593 7.833 -4.441 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -11.251 8.978 -3.249 1.00 0.00 H new ATOM 40 N LYS A 2 -10.267 5.425 -0.801 1.00 0.00 N ATOM 41 CA LYS A 2 -10.289 4.188 -0.038 1.00 0.00 C ATOM 42 C LYS A 2 -9.168 3.270 -0.531 1.00 0.00 C ATOM 43 O LYS A 2 -9.065 2.996 -1.725 1.00 0.00 O ATOM 44 CB LYS A 2 -11.649 3.497 -0.159 1.00 0.00 C ATOM 45 CG LYS A 2 -12.141 3.323 -1.589 1.00 0.00 C ATOM 46 CD LYS A 2 -13.543 2.734 -1.624 1.00 0.00 C ATOM 47 CE LYS A 2 -14.057 2.610 -3.051 1.00 0.00 C ATOM 48 NZ LYS A 2 -15.464 2.129 -3.097 1.00 0.00 N ATOM 0 H LYS A 2 -10.333 5.304 -1.812 1.00 0.00 H new ATOM 0 HA LYS A 2 -10.128 4.416 1.016 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.588 2.516 0.313 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.387 4.074 0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.137 4.287 -2.097 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -11.457 2.672 -2.134 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.539 1.752 -1.150 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.219 3.364 -1.046 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.989 3.579 -3.546 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.420 1.922 -3.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.775 2.059 -4.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.526 1.193 -2.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.077 2.798 -2.589 1.00 0.00 H new ATOM 61 N CYS A 3 -8.356 2.820 0.416 1.00 0.00 N ATOM 62 CA CYS A 3 -7.326 1.842 0.114 1.00 0.00 C ATOM 63 C CYS A 3 -7.557 0.614 0.996 1.00 0.00 C ATOM 64 O CYS A 3 -8.311 0.673 1.965 1.00 0.00 O ATOM 65 CB CYS A 3 -5.924 2.424 0.302 1.00 0.00 C ATOM 66 SG CYS A 3 -5.566 3.909 -0.706 1.00 0.00 S ATOM 0 H CYS A 3 -8.391 3.115 1.392 1.00 0.00 H new ATOM 0 HA CYS A 3 -7.391 1.552 -0.935 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.789 2.675 1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.191 1.654 0.061 1.00 0.00 H new ATOM 71 N ASN A 4 -6.894 -0.472 0.626 1.00 0.00 N ATOM 72 CA ASN A 4 -7.092 -1.740 1.310 1.00 0.00 C ATOM 73 C ASN A 4 -5.990 -1.930 2.351 1.00 0.00 C ATOM 74 O ASN A 4 -4.830 -1.603 2.102 1.00 0.00 O ATOM 75 CB ASN A 4 -7.127 -2.906 0.340 1.00 0.00 C ATOM 76 CG ASN A 4 -8.374 -2.960 -0.498 1.00 0.00 C ATOM 77 OD1 ASN A 4 -9.455 -2.542 -0.066 1.00 0.00 O ATOM 78 ND2 ASN A 4 -8.248 -3.544 -1.662 1.00 0.00 N ATOM 0 H ASN A 4 -6.219 -0.501 -0.138 1.00 0.00 H new ATOM 0 HA ASN A 4 -8.061 -1.716 1.808 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -6.260 -2.845 -0.318 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -7.037 -3.836 0.901 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -9.065 -3.672 -2.259 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -7.333 -3.871 -1.972 1.00 0.00 H new ATOM 85 N LYS A 5 -6.389 -2.462 3.499 1.00 0.00 N ATOM 86 CA LYS A 5 -5.435 -2.778 4.548 1.00 0.00 C ATOM 87 C LYS A 5 -4.910 -4.202 4.341 1.00 0.00 C ATOM 88 O LYS A 5 -5.290 -4.873 3.383 1.00 0.00 O ATOM 89 CB LYS A 5 -6.074 -2.631 5.929 1.00 0.00 C ATOM 90 CG LYS A 5 -6.581 -1.230 6.241 1.00 0.00 C ATOM 91 CD LYS A 5 -5.502 -0.184 6.005 1.00 0.00 C ATOM 92 CE LYS A 5 -4.408 -0.270 7.059 1.00 0.00 C ATOM 93 NZ LYS A 5 -3.302 0.690 6.793 1.00 0.00 N ATOM 0 H LYS A 5 -7.359 -2.681 3.724 1.00 0.00 H new ATOM 0 HA LYS A 5 -4.602 -2.077 4.496 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.906 -3.331 6.008 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -5.344 -2.917 6.686 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -7.448 -1.008 5.618 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -6.914 -1.184 7.278 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -5.068 -0.323 5.015 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.947 0.811 6.020 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.834 -0.069 8.042 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.009 -1.284 7.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.629 0.672 7.585 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.812 0.421 5.916 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.692 1.649 6.692 1.00 0.00 H new ATOM 106 N LEU A 6 -4.046 -4.618 5.255 1.00 0.00 N ATOM 107 CA LEU A 6 -3.514 -5.970 5.220 1.00 0.00 C ATOM 108 C LEU A 6 -4.667 -6.963 5.060 1.00 0.00 C ATOM 109 O LEU A 6 -4.552 -7.939 4.322 1.00 0.00 O ATOM 110 CB LEU A 6 -2.708 -6.265 6.491 1.00 0.00 C ATOM 111 CG LEU A 6 -2.116 -7.677 6.577 1.00 0.00 C ATOM 112 CD1 LEU A 6 -1.231 -7.946 5.367 1.00 0.00 C ATOM 113 CD2 LEU A 6 -1.323 -7.820 7.868 1.00 0.00 C ATOM 0 H LEU A 6 -3.701 -4.043 6.024 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.839 -6.071 4.370 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -1.895 -5.543 6.562 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.352 -6.105 7.356 1.00 0.00 H new ATOM 0 HG LEU A 6 -2.923 -8.410 6.580 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.815 -8.951 5.437 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -1.824 -7.861 4.456 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.420 -7.219 5.341 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -0.903 -8.824 7.928 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -0.516 -7.088 7.882 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -1.981 -7.651 8.720 1.00 0.00 H new ATOM 125 N VAL A 7 -5.753 -6.679 5.766 1.00 0.00 N ATOM 126 CA VAL A 7 -6.979 -7.439 5.592 1.00 0.00 C ATOM 127 C VAL A 7 -7.645 -7.030 4.276 1.00 0.00 C ATOM 128 O VAL A 7 -8.019 -5.871 4.100 1.00 0.00 O ATOM 129 CB VAL A 7 -7.959 -7.224 6.760 1.00 0.00 C ATOM 130 CG1 VAL A 7 -9.246 -7.999 6.526 1.00 0.00 C ATOM 131 CG2 VAL A 7 -7.320 -7.642 8.076 1.00 0.00 C ATOM 0 H VAL A 7 -5.809 -5.933 6.459 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.720 -8.498 5.571 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.200 -6.162 6.815 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.926 -7.835 7.362 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.715 -7.656 5.604 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -9.021 -9.062 6.445 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -8.027 -7.483 8.890 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.050 -8.697 8.030 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.425 -7.046 8.251 1.00 0.00 H new ATOM 141 N PRO A 8 -7.778 -8.028 3.363 1.00 0.00 N ATOM 142 CA PRO A 8 -8.135 -7.739 1.985 1.00 0.00 C ATOM 143 C PRO A 8 -9.639 -7.499 1.848 1.00 0.00 C ATOM 144 O PRO A 8 -10.124 -7.178 0.764 1.00 0.00 O ATOM 145 CB PRO A 8 -7.672 -8.979 1.214 1.00 0.00 C ATOM 146 CG PRO A 8 -7.697 -10.076 2.224 1.00 0.00 C ATOM 147 CD PRO A 8 -7.294 -9.431 3.523 1.00 0.00 C ATOM 0 HA PRO A 8 -7.670 -6.829 1.605 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -8.334 -9.196 0.376 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -6.672 -8.841 0.803 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -8.690 -10.520 2.297 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -7.009 -10.876 1.952 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.756 -9.923 4.379 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -6.216 -9.471 3.677 1.00 0.00 H new ATOM 155 N ILE A 9 -10.337 -7.663 2.963 1.00 0.00 N ATOM 156 CA ILE A 9 -11.775 -7.457 2.982 1.00 0.00 C ATOM 157 C ILE A 9 -12.103 -6.247 3.858 1.00 0.00 C ATOM 158 O ILE A 9 -13.223 -6.115 4.349 1.00 0.00 O ATOM 159 CB ILE A 9 -12.525 -8.697 3.504 1.00 0.00 C ATOM 160 CG1 ILE A 9 -12.081 -9.027 4.932 1.00 0.00 C ATOM 161 CG2 ILE A 9 -12.296 -9.885 2.583 1.00 0.00 C ATOM 162 CD1 ILE A 9 -12.960 -10.042 5.625 1.00 0.00 C ATOM 0 H ILE A 9 -9.933 -7.936 3.859 1.00 0.00 H new ATOM 0 HA ILE A 9 -12.104 -7.280 1.958 1.00 0.00 H new ATOM 0 HB ILE A 9 -13.592 -8.476 3.518 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -11.058 -9.403 4.907 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -12.069 -8.109 5.520 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -12.833 -10.752 2.967 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -12.660 -9.646 1.584 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -11.230 -10.110 2.537 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -12.582 -10.224 6.631 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -13.979 -9.661 5.684 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -12.953 -10.975 5.061 1.00 0.00 H new ATOM 174 N ALA A 10 -11.103 -5.394 4.030 1.00 0.00 N ATOM 175 CA ALA A 10 -11.278 -4.185 4.819 1.00 0.00 C ATOM 176 C ALA A 10 -10.502 -3.038 4.167 1.00 0.00 C ATOM 177 O ALA A 10 -9.324 -3.187 3.845 1.00 0.00 O ATOM 178 CB ALA A 10 -10.830 -4.447 6.258 1.00 0.00 C ATOM 0 H ALA A 10 -10.170 -5.516 3.637 1.00 0.00 H new ATOM 0 HA ALA A 10 -12.328 -3.896 4.851 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -10.961 -3.541 6.850 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -11.430 -5.250 6.685 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -9.779 -4.737 6.265 1.00 0.00 H new ATOM 184 N TYR A 11 -11.195 -1.924 3.990 1.00 0.00 N ATOM 185 CA TYR A 11 -10.553 -0.711 3.508 1.00 0.00 C ATOM 186 C TYR A 11 -10.669 0.415 4.536 1.00 0.00 C ATOM 187 O TYR A 11 -11.598 0.431 5.344 1.00 0.00 O ATOM 188 CB TYR A 11 -11.165 -0.277 2.175 1.00 0.00 C ATOM 189 CG TYR A 11 -12.633 0.073 2.260 1.00 0.00 C ATOM 190 CD1 TYR A 11 -13.043 1.373 2.516 1.00 0.00 C ATOM 191 CD2 TYR A 11 -13.607 -0.898 2.081 1.00 0.00 C ATOM 192 CE1 TYR A 11 -14.384 1.699 2.595 1.00 0.00 C ATOM 193 CE2 TYR A 11 -14.951 -0.585 2.157 1.00 0.00 C ATOM 194 CZ TYR A 11 -15.335 0.715 2.414 1.00 0.00 C ATOM 195 OH TYR A 11 -16.672 1.033 2.490 1.00 0.00 O ATOM 0 H TYR A 11 -12.195 -1.834 4.171 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.495 -0.926 3.356 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -10.617 0.587 1.799 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -11.034 -1.079 1.448 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -12.301 2.145 2.656 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -13.310 -1.916 1.879 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -14.685 2.716 2.797 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -15.696 -1.354 2.016 1.00 0.00 H new ATOM 0 HH TYR A 11 -17.209 0.227 2.338 1.00 0.00 H new ATOM 205 N LYS A 12 -9.714 1.332 4.474 1.00 0.00 N ATOM 206 CA LYS A 12 -9.735 2.496 5.343 1.00 0.00 C ATOM 207 C LYS A 12 -9.685 3.764 4.489 1.00 0.00 C ATOM 208 O LYS A 12 -9.183 3.740 3.366 1.00 0.00 O ATOM 209 CB LYS A 12 -8.568 2.461 6.331 1.00 0.00 C ATOM 210 CG LYS A 12 -8.675 1.373 7.392 1.00 0.00 C ATOM 211 CD LYS A 12 -7.610 1.540 8.465 1.00 0.00 C ATOM 212 CE LYS A 12 -7.794 0.535 9.592 1.00 0.00 C ATOM 213 NZ LYS A 12 -6.810 0.740 10.688 1.00 0.00 N ATOM 0 H LYS A 12 -8.920 1.292 3.835 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.657 2.490 5.924 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.641 2.320 5.775 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -8.498 3.429 6.827 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.664 1.405 7.850 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -8.572 0.394 6.924 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.622 1.415 8.022 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -7.653 2.552 8.868 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -8.805 0.620 9.992 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.691 -0.476 9.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.971 0.035 11.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.846 0.634 10.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.925 1.695 11.083 1.00 0.00 H new ATOM 226 N THR A 13 -10.209 4.842 5.055 1.00 0.00 N ATOM 227 CA THR A 13 -10.242 6.114 4.355 1.00 0.00 C ATOM 228 C THR A 13 -8.862 6.778 4.386 1.00 0.00 C ATOM 229 O THR A 13 -8.226 6.845 5.438 1.00 0.00 O ATOM 230 CB THR A 13 -11.284 7.070 4.964 1.00 0.00 C ATOM 231 OG1 THR A 13 -12.579 6.455 4.927 1.00 0.00 O ATOM 232 CG2 THR A 13 -11.326 8.378 4.191 1.00 0.00 C ATOM 0 H THR A 13 -10.614 4.860 5.991 1.00 0.00 H new ATOM 0 HA THR A 13 -10.526 5.909 3.323 1.00 0.00 H new ATOM 0 HB THR A 13 -11.002 7.280 5.996 1.00 0.00 H new ATOM 0 HG1 THR A 13 -13.241 7.063 5.316 1.00 0.00 H new ATOM 0 HG21 THR A 13 -12.068 9.040 4.637 1.00 0.00 H new ATOM 0 HG22 THR A 13 -10.346 8.854 4.228 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.594 8.179 3.153 1.00 0.00 H new ATOM 240 N CYS A 14 -8.441 7.248 3.222 1.00 0.00 N ATOM 241 CA CYS A 14 -7.131 7.864 3.096 1.00 0.00 C ATOM 242 C CYS A 14 -7.164 9.218 3.806 1.00 0.00 C ATOM 243 O CYS A 14 -8.193 9.890 3.821 1.00 0.00 O ATOM 244 CB CYS A 14 -6.965 8.034 1.585 1.00 0.00 C ATOM 245 SG CYS A 14 -6.765 6.484 0.674 1.00 0.00 S ATOM 0 H CYS A 14 -8.983 7.215 2.358 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.314 7.290 3.534 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.835 8.561 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.097 8.666 1.396 1.00 0.00 H new ATOM 250 N PRO A 15 -5.994 9.589 4.392 1.00 0.00 N ATOM 251 CA PRO A 15 -5.836 10.910 4.976 1.00 0.00 C ATOM 252 C PRO A 15 -5.819 11.989 3.892 1.00 0.00 C ATOM 253 O PRO A 15 -5.498 11.711 2.737 1.00 0.00 O ATOM 254 CB PRO A 15 -4.505 10.825 5.732 1.00 0.00 C ATOM 255 CG PRO A 15 -3.707 9.824 4.967 1.00 0.00 C ATOM 256 CD PRO A 15 -4.703 8.803 4.486 1.00 0.00 C ATOM 0 HA PRO A 15 -6.659 11.187 5.635 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -4.004 11.792 5.764 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -4.654 10.509 6.765 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -3.188 10.292 4.130 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -2.946 9.364 5.597 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -4.416 8.385 3.521 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -4.791 7.968 5.182 1.00 0.00 H new ATOM 264 N GLU A 16 -6.168 13.200 4.303 1.00 0.00 N ATOM 265 CA GLU A 16 -6.189 14.324 3.384 1.00 0.00 C ATOM 266 C GLU A 16 -4.810 14.514 2.744 1.00 0.00 C ATOM 267 O GLU A 16 -3.793 14.482 3.435 1.00 0.00 O ATOM 268 CB GLU A 16 -6.624 15.601 4.107 1.00 0.00 C ATOM 269 CG GLU A 16 -6.713 16.830 3.214 1.00 0.00 C ATOM 270 CD GLU A 16 -7.195 18.030 3.981 1.00 0.00 C ATOM 271 OE1 GLU A 16 -7.460 17.894 5.152 1.00 0.00 O ATOM 272 OE2 GLU A 16 -7.191 19.105 3.429 1.00 0.00 O ATOM 0 H GLU A 16 -6.438 13.426 5.260 1.00 0.00 H new ATOM 0 HA GLU A 16 -6.912 14.113 2.596 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -7.597 15.430 4.567 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -5.921 15.804 4.915 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -5.734 17.040 2.783 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -7.390 16.630 2.384 1.00 0.00 H new ATOM 280 N GLY A 17 -4.821 14.706 1.434 1.00 0.00 N ATOM 281 CA GLY A 17 -3.592 14.947 0.702 1.00 0.00 C ATOM 282 C GLY A 17 -3.078 13.661 0.052 1.00 0.00 C ATOM 283 O GLY A 17 -2.279 13.709 -0.883 1.00 0.00 O ATOM 0 H GLY A 17 -5.664 14.699 0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.764 15.702 -0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.835 15.345 1.377 1.00 0.00 H new ATOM 287 N LYS A 18 -3.560 12.541 0.571 1.00 0.00 N ATOM 288 CA LYS A 18 -3.215 11.245 0.008 1.00 0.00 C ATOM 289 C LYS A 18 -4.285 10.832 -1.002 1.00 0.00 C ATOM 290 O LYS A 18 -5.443 11.232 -0.885 1.00 0.00 O ATOM 291 CB LYS A 18 -3.074 10.193 1.109 1.00 0.00 C ATOM 292 CG LYS A 18 -1.881 10.404 2.032 1.00 0.00 C ATOM 293 CD LYS A 18 -1.869 11.813 2.607 1.00 0.00 C ATOM 294 CE LYS A 18 -0.907 11.925 3.780 1.00 0.00 C ATOM 295 NZ LYS A 18 0.488 11.589 3.389 1.00 0.00 N ATOM 0 H LYS A 18 -4.186 12.504 1.375 1.00 0.00 H new ATOM 0 HA LYS A 18 -2.253 11.321 -0.500 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.985 10.187 1.708 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.991 9.210 0.646 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.914 9.678 2.844 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.957 10.225 1.482 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.583 12.522 1.830 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.874 12.084 2.931 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.938 12.939 4.179 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.230 11.258 4.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.133 11.823 4.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.554 10.573 3.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.753 12.136 2.545 1.00 0.00 H new ATOM 308 N ASN A 19 -3.863 10.036 -1.975 1.00 0.00 N ATOM 309 CA ASN A 19 -4.682 9.787 -3.149 1.00 0.00 C ATOM 310 C ASN A 19 -4.308 8.430 -3.747 1.00 0.00 C ATOM 311 O ASN A 19 -5.140 7.771 -4.369 1.00 0.00 O ATOM 312 CB ASN A 19 -4.541 10.892 -4.180 1.00 0.00 C ATOM 313 CG ASN A 19 -5.378 10.681 -5.410 1.00 0.00 C ATOM 314 OD1 ASN A 19 -5.147 9.750 -6.191 1.00 0.00 O ATOM 315 ND2 ASN A 19 -6.296 11.586 -5.631 1.00 0.00 N ATOM 0 H ASN A 19 -2.964 9.555 -1.974 1.00 0.00 H new ATOM 0 HA ASN A 19 -5.728 9.773 -2.844 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.817 11.842 -3.722 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.494 10.972 -4.473 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.860 11.543 -6.480 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.448 12.334 -4.955 1.00 0.00 H new ATOM 322 N LEU A 20 -3.056 8.052 -3.536 1.00 0.00 N ATOM 323 CA LEU A 20 -2.558 6.788 -4.057 1.00 0.00 C ATOM 324 C LEU A 20 -2.733 5.700 -2.998 1.00 0.00 C ATOM 325 O LEU A 20 -2.787 5.994 -1.803 1.00 0.00 O ATOM 326 CB LEU A 20 -1.088 6.918 -4.473 1.00 0.00 C ATOM 327 CG LEU A 20 -0.758 8.145 -5.334 1.00 0.00 C ATOM 328 CD1 LEU A 20 0.705 8.111 -5.753 1.00 0.00 C ATOM 329 CD2 LEU A 20 -1.668 8.168 -6.554 1.00 0.00 C ATOM 0 H LEU A 20 -2.371 8.597 -3.012 1.00 0.00 H new ATOM 0 HA LEU A 20 -3.129 6.513 -4.944 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -0.474 6.950 -3.573 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.802 6.021 -5.022 1.00 0.00 H new ATOM 0 HG LEU A 20 -0.925 9.053 -4.754 1.00 0.00 H new ATOM 0 HD11 LEU A 20 0.929 8.986 -6.363 1.00 0.00 H new ATOM 0 HD12 LEU A 20 1.338 8.116 -4.866 1.00 0.00 H new ATOM 0 HD13 LEU A 20 0.897 7.207 -6.330 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.434 9.039 -7.166 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.515 7.262 -7.140 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.708 8.220 -6.231 1.00 0.00 H new ATOM 341 N CYS A 21 -2.821 4.465 -3.471 1.00 0.00 N ATOM 342 CA CYS A 21 -2.831 3.321 -2.576 1.00 0.00 C ATOM 343 C CYS A 21 -1.515 2.561 -2.754 1.00 0.00 C ATOM 344 O CYS A 21 -1.082 2.315 -3.879 1.00 0.00 O ATOM 345 CB CYS A 21 -4.045 2.423 -2.821 1.00 0.00 C ATOM 346 SG CYS A 21 -5.665 3.248 -2.607 1.00 0.00 S ATOM 0 H CYS A 21 -2.886 4.232 -4.462 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.916 3.663 -1.545 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -3.987 2.025 -3.834 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.993 1.573 -2.141 1.00 0.00 H new ATOM 351 N TYR A 22 -0.914 2.211 -1.627 1.00 0.00 N ATOM 352 CA TYR A 22 0.382 1.553 -1.642 1.00 0.00 C ATOM 353 C TYR A 22 0.315 0.192 -0.945 1.00 0.00 C ATOM 354 O TYR A 22 -0.502 -0.009 -0.047 1.00 0.00 O ATOM 355 CB TYR A 22 1.437 2.438 -0.974 1.00 0.00 C ATOM 356 CG TYR A 22 1.398 2.405 0.538 1.00 0.00 C ATOM 357 CD1 TYR A 22 2.087 1.433 1.247 1.00 0.00 C ATOM 358 CD2 TYR A 22 0.673 3.348 1.251 1.00 0.00 C ATOM 359 CE1 TYR A 22 2.054 1.398 2.628 1.00 0.00 C ATOM 360 CE2 TYR A 22 0.633 3.323 2.631 1.00 0.00 C ATOM 361 CZ TYR A 22 1.325 2.346 3.317 1.00 0.00 C ATOM 362 OH TYR A 22 1.290 2.317 4.692 1.00 0.00 O ATOM 0 H TYR A 22 -1.300 2.371 -0.697 1.00 0.00 H new ATOM 0 HA TYR A 22 0.666 1.390 -2.682 1.00 0.00 H new ATOM 0 HB2 TYR A 22 2.425 2.124 -1.309 1.00 0.00 H new ATOM 0 HB3 TYR A 22 1.299 3.466 -1.309 1.00 0.00 H new ATOM 0 HD1 TYR A 22 2.659 0.690 0.711 1.00 0.00 H new ATOM 0 HD2 TYR A 22 0.131 4.115 0.718 1.00 0.00 H new ATOM 0 HE1 TYR A 22 2.595 0.633 3.165 1.00 0.00 H new ATOM 0 HE2 TYR A 22 0.063 4.065 3.171 1.00 0.00 H new ATOM 0 HH TYR A 22 0.733 3.054 5.021 1.00 0.00 H new ATOM 372 N LYS A 23 1.184 -0.705 -1.383 1.00 0.00 N ATOM 373 CA LYS A 23 1.394 -1.955 -0.673 1.00 0.00 C ATOM 374 C LYS A 23 2.895 -2.202 -0.516 1.00 0.00 C ATOM 375 O LYS A 23 3.686 -1.805 -1.368 1.00 0.00 O ATOM 376 CB LYS A 23 0.727 -3.117 -1.409 1.00 0.00 C ATOM 377 CG LYS A 23 1.231 -3.335 -2.830 1.00 0.00 C ATOM 378 CD LYS A 23 0.596 -4.565 -3.460 1.00 0.00 C ATOM 379 CE LYS A 23 -0.911 -4.585 -3.245 1.00 0.00 C ATOM 380 NZ LYS A 23 -1.555 -5.741 -3.923 1.00 0.00 N ATOM 0 H LYS A 23 1.752 -0.591 -2.222 1.00 0.00 H new ATOM 0 HA LYS A 23 0.938 -1.885 0.315 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.884 -4.031 -0.837 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.348 -2.941 -1.441 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.007 -2.457 -3.436 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.315 -3.448 -2.820 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.813 -4.581 -4.528 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.038 -5.464 -3.031 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.124 -4.626 -2.177 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.343 -3.658 -3.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.580 -5.717 -3.751 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.374 -5.689 -4.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.162 -6.627 -3.547 1.00 0.00 H new ATOM 393 N MET A 24 3.242 -2.858 0.583 1.00 0.00 N ATOM 394 CA MET A 24 4.640 -3.093 0.904 1.00 0.00 C ATOM 395 C MET A 24 4.966 -4.588 0.876 1.00 0.00 C ATOM 396 O MET A 24 4.183 -5.407 1.359 1.00 0.00 O ATOM 397 CB MET A 24 4.971 -2.500 2.272 1.00 0.00 C ATOM 398 CG MET A 24 4.839 -0.986 2.351 1.00 0.00 C ATOM 399 SD MET A 24 5.137 -0.347 4.011 1.00 0.00 S ATOM 400 CE MET A 24 6.773 -0.999 4.336 1.00 0.00 C ATOM 0 H MET A 24 2.579 -3.234 1.261 1.00 0.00 H new ATOM 0 HA MET A 24 5.253 -2.602 0.148 1.00 0.00 H new ATOM 0 HB2 MET A 24 4.314 -2.949 3.017 1.00 0.00 H new ATOM 0 HB3 MET A 24 5.991 -2.778 2.537 1.00 0.00 H new ATOM 0 HG2 MET A 24 5.544 -0.527 1.658 1.00 0.00 H new ATOM 0 HG3 MET A 24 3.839 -0.695 2.028 1.00 0.00 H new ATOM 0 HE1 MET A 24 7.248 -0.414 5.124 1.00 0.00 H new ATOM 0 HE2 MET A 24 6.694 -2.039 4.654 1.00 0.00 H new ATOM 0 HE3 MET A 24 7.374 -0.942 3.429 1.00 0.00 H new ATOM 410 N PHE A 25 6.119 -4.899 0.307 1.00 0.00 N ATOM 411 CA PHE A 25 6.615 -6.265 0.316 1.00 0.00 C ATOM 412 C PHE A 25 7.919 -6.369 1.112 1.00 0.00 C ATOM 413 O PHE A 25 8.542 -5.358 1.427 1.00 0.00 O ATOM 414 CB PHE A 25 6.888 -6.652 -1.139 1.00 0.00 C ATOM 415 CG PHE A 25 5.638 -6.678 -2.020 1.00 0.00 C ATOM 416 CD1 PHE A 25 5.203 -5.536 -2.618 1.00 0.00 C ATOM 417 CD2 PHE A 25 4.961 -7.843 -2.206 1.00 0.00 C ATOM 418 CE1 PHE A 25 4.042 -5.559 -3.436 1.00 0.00 C ATOM 419 CE2 PHE A 25 3.800 -7.866 -3.024 1.00 0.00 C ATOM 420 CZ PHE A 25 3.366 -6.724 -3.622 1.00 0.00 C ATOM 0 H PHE A 25 6.726 -4.228 -0.164 1.00 0.00 H new ATOM 0 HA PHE A 25 5.882 -6.924 0.781 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.605 -5.949 -1.563 1.00 0.00 H new ATOM 0 HB3 PHE A 25 7.356 -7.636 -1.161 1.00 0.00 H new ATOM 0 HD1 PHE A 25 5.741 -4.611 -2.471 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.306 -8.750 -1.732 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.697 -4.652 -3.910 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.262 -8.791 -3.171 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.484 -6.743 -4.245 1.00 0.00 H new ATOM 430 N MET A 26 8.291 -7.605 1.414 1.00 0.00 N ATOM 431 CA MET A 26 9.643 -7.890 1.861 1.00 0.00 C ATOM 432 C MET A 26 10.378 -8.775 0.855 1.00 0.00 C ATOM 433 O MET A 26 9.780 -9.668 0.255 1.00 0.00 O ATOM 434 CB MET A 26 9.612 -8.557 3.235 1.00 0.00 C ATOM 435 CG MET A 26 9.029 -7.690 4.343 1.00 0.00 C ATOM 436 SD MET A 26 8.977 -8.537 5.934 1.00 0.00 S ATOM 437 CE MET A 26 8.260 -7.265 6.971 1.00 0.00 C ATOM 0 H MET A 26 7.679 -8.419 1.358 1.00 0.00 H new ATOM 0 HA MET A 26 10.184 -6.947 1.938 1.00 0.00 H new ATOM 0 HB2 MET A 26 9.030 -9.476 3.166 1.00 0.00 H new ATOM 0 HB3 MET A 26 10.628 -8.842 3.510 1.00 0.00 H new ATOM 0 HG2 MET A 26 9.624 -6.781 4.439 1.00 0.00 H new ATOM 0 HG3 MET A 26 8.020 -7.383 4.066 1.00 0.00 H new ATOM 0 HE1 MET A 26 8.405 -7.526 8.019 1.00 0.00 H new ATOM 0 HE2 MET A 26 8.744 -6.311 6.764 1.00 0.00 H new ATOM 0 HE3 MET A 26 7.193 -7.183 6.762 1.00 0.00 H new ATOM 447 N MET A 27 11.665 -8.499 0.699 1.00 0.00 N ATOM 448 CA MET A 27 12.454 -9.163 -0.325 1.00 0.00 C ATOM 449 C MET A 27 12.225 -10.675 -0.300 1.00 0.00 C ATOM 450 O MET A 27 12.306 -11.335 -1.336 1.00 0.00 O ATOM 451 CB MET A 27 13.935 -8.843 -0.133 1.00 0.00 C ATOM 452 CG MET A 27 14.338 -7.439 -0.562 1.00 0.00 C ATOM 453 SD MET A 27 14.008 -7.124 -2.307 1.00 0.00 S ATOM 454 CE MET A 27 15.197 -8.217 -3.079 1.00 0.00 C ATOM 0 H MET A 27 12.181 -7.825 1.265 1.00 0.00 H new ATOM 0 HA MET A 27 12.135 -8.792 -1.299 1.00 0.00 H new ATOM 0 HB2 MET A 27 14.189 -8.975 0.919 1.00 0.00 H new ATOM 0 HB3 MET A 27 14.526 -9.565 -0.696 1.00 0.00 H new ATOM 0 HG2 MET A 27 13.799 -6.710 0.043 1.00 0.00 H new ATOM 0 HG3 MET A 27 15.400 -7.294 -0.365 1.00 0.00 H new ATOM 0 HE1 MET A 27 15.294 -7.962 -4.134 1.00 0.00 H new ATOM 0 HE2 MET A 27 16.164 -8.107 -2.589 1.00 0.00 H new ATOM 0 HE3 MET A 27 14.858 -9.249 -2.985 1.00 0.00 H new ATOM 464 N SER A 28 11.944 -11.180 0.891 1.00 0.00 N ATOM 465 CA SER A 28 11.558 -12.572 1.043 1.00 0.00 C ATOM 466 C SER A 28 10.221 -12.823 0.341 1.00 0.00 C ATOM 467 O SER A 28 10.163 -13.539 -0.657 1.00 0.00 O ATOM 468 CB SER A 28 11.474 -12.939 2.511 1.00 0.00 C ATOM 469 OG SER A 28 11.106 -14.277 2.699 1.00 0.00 O ATOM 0 H SER A 28 11.976 -10.649 1.762 1.00 0.00 H new ATOM 0 HA SER A 28 12.316 -13.203 0.579 1.00 0.00 H new ATOM 0 HB2 SER A 28 12.439 -12.759 2.985 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.750 -12.291 3.005 1.00 0.00 H new ATOM 0 HG SER A 28 11.065 -14.473 3.658 1.00 0.00 H new ATOM 475 N ASP A 29 9.178 -12.218 0.891 1.00 0.00 N ATOM 476 CA ASP A 29 7.831 -12.458 0.405 1.00 0.00 C ATOM 477 C ASP A 29 7.470 -11.390 -0.630 1.00 0.00 C ATOM 478 O ASP A 29 6.816 -10.400 -0.304 1.00 0.00 O ATOM 479 CB ASP A 29 6.826 -12.455 1.559 1.00 0.00 C ATOM 480 CG ASP A 29 5.412 -12.861 1.162 1.00 0.00 C ATOM 481 OD1 ASP A 29 5.211 -13.203 0.021 1.00 0.00 O ATOM 482 OD2 ASP A 29 4.583 -12.976 2.032 1.00 0.00 O ATOM 0 H ASP A 29 9.240 -11.562 1.669 1.00 0.00 H new ATOM 0 HA ASP A 29 7.791 -13.441 -0.064 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.181 -13.132 2.336 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.795 -11.457 1.996 1.00 0.00 H new ATOM 488 N LEU A 30 7.911 -11.626 -1.857 1.00 0.00 N ATOM 489 CA LEU A 30 7.559 -10.749 -2.960 1.00 0.00 C ATOM 490 C LEU A 30 6.139 -11.074 -3.430 1.00 0.00 C ATOM 491 O LEU A 30 5.504 -10.262 -4.102 1.00 0.00 O ATOM 492 CB LEU A 30 8.566 -10.896 -4.107 1.00 0.00 C ATOM 493 CG LEU A 30 9.786 -9.970 -4.027 1.00 0.00 C ATOM 494 CD1 LEU A 30 9.834 -9.285 -2.668 1.00 0.00 C ATOM 495 CD2 LEU A 30 11.054 -10.777 -4.269 1.00 0.00 C ATOM 0 H LEU A 30 8.509 -12.412 -2.111 1.00 0.00 H new ATOM 0 HA LEU A 30 7.592 -9.713 -2.624 1.00 0.00 H new ATOM 0 HB2 LEU A 30 8.915 -11.928 -4.133 1.00 0.00 H new ATOM 0 HB3 LEU A 30 8.050 -10.710 -5.049 1.00 0.00 H new ATOM 0 HG LEU A 30 9.708 -9.200 -4.794 1.00 0.00 H new ATOM 0 HD11 LEU A 30 10.704 -8.630 -2.621 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.928 -8.696 -2.525 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.905 -10.038 -1.883 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.921 -10.119 -4.212 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.140 -11.556 -3.511 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.011 -11.235 -5.257 1.00 0.00 H new ATOM 507 N THR A 31 5.684 -12.261 -3.060 1.00 0.00 N ATOM 508 CA THR A 31 4.426 -12.774 -3.573 1.00 0.00 C ATOM 509 C THR A 31 3.249 -12.038 -2.929 1.00 0.00 C ATOM 510 O THR A 31 2.312 -11.638 -3.617 1.00 0.00 O ATOM 511 CB THR A 31 4.285 -14.286 -3.320 1.00 0.00 C ATOM 512 OG1 THR A 31 5.355 -14.983 -3.970 1.00 0.00 O ATOM 513 CG2 THR A 31 2.955 -14.795 -3.856 1.00 0.00 C ATOM 0 H THR A 31 6.165 -12.883 -2.410 1.00 0.00 H new ATOM 0 HA THR A 31 4.420 -12.604 -4.650 1.00 0.00 H new ATOM 0 HB THR A 31 4.325 -14.465 -2.245 1.00 0.00 H new ATOM 0 HG1 THR A 31 5.265 -15.945 -3.807 1.00 0.00 H new ATOM 0 HG21 THR A 31 2.873 -15.866 -3.668 1.00 0.00 H new ATOM 0 HG22 THR A 31 2.138 -14.275 -3.356 1.00 0.00 H new ATOM 0 HG23 THR A 31 2.900 -14.609 -4.929 1.00 0.00 H new ATOM 521 N ILE A 32 3.334 -11.886 -1.616 1.00 0.00 N ATOM 522 CA ILE A 32 2.239 -11.307 -0.858 1.00 0.00 C ATOM 523 C ILE A 32 2.762 -10.124 -0.038 1.00 0.00 C ATOM 524 O ILE A 32 3.711 -10.269 0.733 1.00 0.00 O ATOM 525 CB ILE A 32 1.580 -12.337 0.077 1.00 0.00 C ATOM 526 CG1 ILE A 32 0.913 -13.448 -0.739 1.00 0.00 C ATOM 527 CG2 ILE A 32 0.568 -11.660 0.987 1.00 0.00 C ATOM 528 CD1 ILE A 32 -0.217 -12.964 -1.619 1.00 0.00 C ATOM 0 H ILE A 32 4.145 -12.154 -1.058 1.00 0.00 H new ATOM 0 HA ILE A 32 1.480 -10.971 -1.564 1.00 0.00 H new ATOM 0 HB ILE A 32 2.354 -12.784 0.700 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.666 -13.930 -1.363 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.530 -14.207 -0.057 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.112 -12.403 1.641 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.070 -10.904 1.591 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.205 -11.186 0.382 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.639 -13.807 -2.165 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.990 -12.508 -1.001 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.163 -12.227 -2.326 1.00 0.00 H new ATOM 540 N PRO A 33 2.104 -8.951 -0.238 1.00 0.00 N ATOM 541 CA PRO A 33 2.474 -7.751 0.494 1.00 0.00 C ATOM 542 C PRO A 33 2.048 -7.851 1.959 1.00 0.00 C ATOM 543 O PRO A 33 1.163 -8.636 2.302 1.00 0.00 O ATOM 544 CB PRO A 33 1.745 -6.624 -0.246 1.00 0.00 C ATOM 545 CG PRO A 33 0.545 -7.283 -0.836 1.00 0.00 C ATOM 546 CD PRO A 33 0.993 -8.673 -1.203 1.00 0.00 C ATOM 0 HA PRO A 33 3.551 -7.585 0.524 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.463 -5.820 0.434 1.00 0.00 H new ATOM 0 HB3 PRO A 33 2.376 -6.182 -1.018 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -0.279 -7.311 -0.123 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.190 -6.740 -1.712 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.183 -9.395 -1.101 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.337 -8.724 -2.236 1.00 0.00 H new ATOM 554 N VAL A 34 2.700 -7.049 2.787 1.00 0.00 N ATOM 555 CA VAL A 34 2.666 -7.265 4.224 1.00 0.00 C ATOM 556 C VAL A 34 1.962 -6.085 4.897 1.00 0.00 C ATOM 557 O VAL A 34 1.494 -6.202 6.030 1.00 0.00 O ATOM 558 CB VAL A 34 4.080 -7.431 4.813 1.00 0.00 C ATOM 559 CG1 VAL A 34 4.791 -8.611 4.167 1.00 0.00 C ATOM 560 CG2 VAL A 34 4.888 -6.156 4.626 1.00 0.00 C ATOM 0 H VAL A 34 3.256 -6.247 2.490 1.00 0.00 H new ATOM 0 HA VAL A 34 2.119 -8.189 4.413 1.00 0.00 H new ATOM 0 HB VAL A 34 3.987 -7.627 5.881 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.788 -8.714 4.595 1.00 0.00 H new ATOM 0 HG12 VAL A 34 4.222 -9.523 4.350 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.872 -8.443 3.093 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.884 -6.291 5.048 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.972 -5.931 3.563 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.388 -5.331 5.133 1.00 0.00 H new ATOM 570 N LYS A 35 1.907 -4.978 4.171 1.00 0.00 N ATOM 571 CA LYS A 35 1.189 -3.808 4.646 1.00 0.00 C ATOM 572 C LYS A 35 0.605 -3.052 3.450 1.00 0.00 C ATOM 573 O LYS A 35 1.220 -2.997 2.387 1.00 0.00 O ATOM 574 CB LYS A 35 2.108 -2.901 5.465 1.00 0.00 C ATOM 575 CG LYS A 35 2.442 -3.431 6.853 1.00 0.00 C ATOM 576 CD LYS A 35 2.915 -2.315 7.773 1.00 0.00 C ATOM 577 CE LYS A 35 1.744 -1.503 8.306 1.00 0.00 C ATOM 578 NZ LYS A 35 2.169 -0.529 9.347 1.00 0.00 N ATOM 0 H LYS A 35 2.348 -4.867 3.258 1.00 0.00 H new ATOM 0 HA LYS A 35 0.376 -4.129 5.298 1.00 0.00 H new ATOM 0 HB2 LYS A 35 3.036 -2.752 4.913 1.00 0.00 H new ATOM 0 HB3 LYS A 35 1.637 -1.923 5.567 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.563 -3.911 7.283 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.216 -4.194 6.776 1.00 0.00 H new ATOM 0 HD2 LYS A 35 3.474 -2.740 8.606 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.598 -1.660 7.232 1.00 0.00 H new ATOM 0 HE2 LYS A 35 1.268 -0.970 7.483 1.00 0.00 H new ATOM 0 HE3 LYS A 35 0.996 -2.177 8.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 1.341 0.003 9.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 2.600 -1.039 10.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.864 0.131 8.942 1.00 0.00 H new ATOM 591 N ARG A 36 -0.576 -2.491 3.664 1.00 0.00 N ATOM 592 CA ARG A 36 -1.215 -1.681 2.642 1.00 0.00 C ATOM 593 C ARG A 36 -1.945 -0.497 3.282 1.00 0.00 C ATOM 594 O ARG A 36 -2.453 -0.606 4.397 1.00 0.00 O ATOM 595 CB ARG A 36 -2.137 -2.501 1.751 1.00 0.00 C ATOM 596 CG ARG A 36 -1.460 -3.646 1.013 1.00 0.00 C ATOM 597 CD ARG A 36 -1.579 -4.964 1.689 1.00 0.00 C ATOM 598 NE ARG A 36 -2.942 -5.450 1.828 1.00 0.00 N ATOM 599 CZ ARG A 36 -3.587 -6.194 0.909 1.00 0.00 C ATOM 600 NH1 ARG A 36 -3.013 -6.510 -0.231 1.00 0.00 N ATOM 601 NH2 ARG A 36 -4.823 -6.579 1.173 1.00 0.00 N ATOM 0 H ARG A 36 -1.107 -2.582 4.530 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.434 -1.288 1.990 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -2.943 -2.908 2.362 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.596 -1.837 1.019 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -1.889 -3.723 0.014 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.403 -3.409 0.889 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.000 -5.699 1.129 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.130 -4.892 2.679 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.446 -5.211 2.682 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -2.065 -6.191 -0.430 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -3.516 -7.074 -0.916 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -5.263 -6.312 2.053 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.337 -7.143 0.496 1.00 0.00 H new ATOM 614 N GLY A 37 -1.975 0.606 2.549 1.00 0.00 N ATOM 615 CA GLY A 37 -2.585 1.824 3.053 1.00 0.00 C ATOM 616 C GLY A 37 -2.609 2.911 1.976 1.00 0.00 C ATOM 617 O GLY A 37 -2.451 2.621 0.791 1.00 0.00 O ATOM 0 H GLY A 37 -1.586 0.681 1.609 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.601 1.615 3.387 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.031 2.180 3.922 1.00 0.00 H new ATOM 621 N CYS A 38 -2.806 4.142 2.428 1.00 0.00 N ATOM 622 CA CYS A 38 -2.868 5.272 1.518 1.00 0.00 C ATOM 623 C CYS A 38 -1.537 6.023 1.596 1.00 0.00 C ATOM 624 O CYS A 38 -0.837 5.950 2.605 1.00 0.00 O ATOM 625 CB CYS A 38 -4.058 6.182 1.823 1.00 0.00 C ATOM 626 SG CYS A 38 -5.672 5.329 1.922 1.00 0.00 S ATOM 0 H CYS A 38 -2.925 4.380 3.413 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.024 4.915 0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.874 6.692 2.769 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.116 6.951 1.052 1.00 0.00 H new ATOM 631 N ILE A 39 -1.228 6.729 0.517 1.00 0.00 N ATOM 632 CA ILE A 39 -0.127 7.677 0.534 1.00 0.00 C ATOM 633 C ILE A 39 -0.302 8.674 -0.613 1.00 0.00 C ATOM 634 O ILE A 39 -1.045 8.416 -1.557 1.00 0.00 O ATOM 635 CB ILE A 39 1.238 6.973 0.409 1.00 0.00 C ATOM 636 CG1 ILE A 39 2.370 7.934 0.780 1.00 0.00 C ATOM 637 CG2 ILE A 39 1.432 6.436 -1.001 1.00 0.00 C ATOM 638 CD1 ILE A 39 3.644 7.241 1.204 1.00 0.00 C ATOM 0 H ILE A 39 -1.721 6.663 -0.374 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.143 8.197 1.492 1.00 0.00 H new ATOM 0 HB ILE A 39 1.259 6.132 1.102 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.584 8.576 -0.075 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.033 8.582 1.589 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.401 5.942 -1.072 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.642 5.721 -1.230 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.392 7.260 -1.713 1.00 0.00 H new ATOM 0 HD11 ILE A 39 4.399 7.987 1.451 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.447 6.621 2.078 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.006 6.615 0.389 1.00 0.00 H new ATOM 650 N ASP A 40 0.396 9.794 -0.493 1.00 0.00 N ATOM 651 CA ASP A 40 0.316 10.839 -1.500 1.00 0.00 C ATOM 652 C ASP A 40 1.384 10.596 -2.567 1.00 0.00 C ATOM 653 O ASP A 40 1.085 10.593 -3.761 1.00 0.00 O ATOM 654 CB ASP A 40 0.487 12.221 -0.866 1.00 0.00 C ATOM 655 CG ASP A 40 1.720 12.359 0.018 1.00 0.00 C ATOM 656 OD1 ASP A 40 2.332 11.359 0.310 1.00 0.00 O ATOM 657 OD2 ASP A 40 2.128 13.468 0.264 1.00 0.00 O ATOM 0 H ASP A 40 1.020 10.001 0.287 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.669 10.810 -1.966 1.00 0.00 H new ATOM 0 HB2 ASP A 40 0.538 12.967 -1.659 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.398 12.447 -0.272 1.00 0.00 H new ATOM 663 N VAL A 41 2.608 10.396 -2.099 1.00 0.00 N ATOM 664 CA VAL A 41 3.729 10.200 -3.001 1.00 0.00 C ATOM 665 C VAL A 41 4.284 8.786 -2.817 1.00 0.00 C ATOM 666 O VAL A 41 4.603 8.381 -1.699 1.00 0.00 O ATOM 667 CB VAL A 41 4.846 11.233 -2.763 1.00 0.00 C ATOM 668 CG1 VAL A 41 6.005 10.994 -3.720 1.00 0.00 C ATOM 669 CG2 VAL A 41 4.308 12.646 -2.922 1.00 0.00 C ATOM 0 H VAL A 41 2.847 10.366 -1.108 1.00 0.00 H new ATOM 0 HA VAL A 41 3.369 10.335 -4.021 1.00 0.00 H new ATOM 0 HB VAL A 41 5.211 11.116 -1.743 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.785 11.733 -3.538 1.00 0.00 H new ATOM 0 HG12 VAL A 41 6.408 9.994 -3.561 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.653 11.084 -4.748 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.111 13.363 -2.750 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.916 12.775 -3.931 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.510 12.815 -2.199 1.00 0.00 H new ATOM 679 N CYS A 42 4.382 8.074 -3.928 1.00 0.00 N ATOM 680 CA CYS A 42 4.819 6.687 -3.895 1.00 0.00 C ATOM 681 C CYS A 42 6.308 6.660 -3.540 1.00 0.00 C ATOM 682 O CYS A 42 7.127 7.247 -4.242 1.00 0.00 O ATOM 683 CB CYS A 42 4.535 5.971 -5.215 1.00 0.00 C ATOM 684 SG CYS A 42 4.934 4.184 -5.222 1.00 0.00 S ATOM 0 H CYS A 42 4.166 8.431 -4.859 1.00 0.00 H new ATOM 0 HA CYS A 42 4.255 6.145 -3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.480 6.094 -5.459 1.00 0.00 H new ATOM 0 HB3 CYS A 42 5.104 6.459 -6.006 1.00 0.00 H new ATOM 689 N PRO A 43 6.619 5.955 -2.419 1.00 0.00 N ATOM 690 CA PRO A 43 7.989 5.865 -1.947 1.00 0.00 C ATOM 691 C PRO A 43 8.815 4.933 -2.836 1.00 0.00 C ATOM 692 O PRO A 43 8.316 3.907 -3.298 1.00 0.00 O ATOM 693 CB PRO A 43 7.855 5.336 -0.516 1.00 0.00 C ATOM 694 CG PRO A 43 6.579 4.567 -0.522 1.00 0.00 C ATOM 695 CD PRO A 43 5.680 5.294 -1.487 1.00 0.00 C ATOM 0 HA PRO A 43 8.514 6.820 -1.977 1.00 0.00 H new ATOM 0 HB2 PRO A 43 8.700 4.702 -0.246 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.824 6.151 0.207 1.00 0.00 H new ATOM 0 HG2 PRO A 43 6.743 3.536 -0.837 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.138 4.529 0.474 1.00 0.00 H new ATOM 0 HD2 PRO A 43 5.016 4.606 -2.010 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.048 6.020 -0.975 1.00 0.00 H new ATOM 703 N LYS A 44 10.064 5.322 -3.048 1.00 0.00 N ATOM 704 CA LYS A 44 10.959 4.539 -3.883 1.00 0.00 C ATOM 705 C LYS A 44 11.290 3.222 -3.175 1.00 0.00 C ATOM 706 O LYS A 44 11.180 3.128 -1.952 1.00 0.00 O ATOM 707 CB LYS A 44 12.235 5.322 -4.195 1.00 0.00 C ATOM 708 CG LYS A 44 12.019 6.555 -5.063 1.00 0.00 C ATOM 709 CD LYS A 44 13.330 7.282 -5.327 1.00 0.00 C ATOM 710 CE LYS A 44 13.122 8.486 -6.233 1.00 0.00 C ATOM 711 NZ LYS A 44 14.396 9.209 -6.498 1.00 0.00 N ATOM 0 H LYS A 44 10.477 6.168 -2.656 1.00 0.00 H new ATOM 0 HA LYS A 44 10.465 4.322 -4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.697 5.629 -3.257 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.941 4.659 -4.696 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.567 6.261 -6.010 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.319 7.230 -4.571 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.765 7.606 -4.382 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.042 6.597 -5.787 1.00 0.00 H new ATOM 0 HE2 LYS A 44 12.687 8.159 -7.177 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.407 9.168 -5.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 14.211 10.022 -7.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.798 9.544 -5.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.070 8.566 -6.961 1.00 0.00 H new ATOM 724 N ASN A 45 11.691 2.243 -3.971 1.00 0.00 N ATOM 725 CA ASN A 45 11.899 0.900 -3.458 1.00 0.00 C ATOM 726 C ASN A 45 13.183 0.872 -2.626 1.00 0.00 C ATOM 727 O ASN A 45 14.159 1.545 -2.959 1.00 0.00 O ATOM 728 CB ASN A 45 11.955 -0.128 -4.573 1.00 0.00 C ATOM 729 CG ASN A 45 10.649 -0.304 -5.298 1.00 0.00 C ATOM 730 OD1 ASN A 45 9.572 -0.042 -4.752 1.00 0.00 O ATOM 731 ND2 ASN A 45 10.735 -0.826 -6.495 1.00 0.00 N ATOM 0 H ASN A 45 11.878 2.353 -4.968 1.00 0.00 H new ATOM 0 HA ASN A 45 11.050 0.635 -2.828 1.00 0.00 H new ATOM 0 HB2 ASN A 45 12.721 0.167 -5.290 1.00 0.00 H new ATOM 0 HB3 ASN A 45 12.261 -1.087 -4.156 1.00 0.00 H new ATOM 0 HD21 ASN A 45 9.887 -1.035 -7.022 1.00 0.00 H new ATOM 0 HD22 ASN A 45 11.650 -1.023 -6.901 1.00 0.00 H new ATOM 738 N SER A 46 13.143 0.085 -1.561 1.00 0.00 N ATOM 739 CA SER A 46 14.302 -0.063 -0.697 1.00 0.00 C ATOM 740 C SER A 46 14.905 -1.459 -0.866 1.00 0.00 C ATOM 741 O SER A 46 14.368 -2.285 -1.602 1.00 0.00 O ATOM 742 CB SER A 46 13.917 0.188 0.748 1.00 0.00 C ATOM 743 OG SER A 46 13.053 -0.799 1.243 1.00 0.00 O ATOM 0 H SER A 46 12.327 -0.457 -1.277 1.00 0.00 H new ATOM 0 HA SER A 46 15.053 0.674 -0.980 1.00 0.00 H new ATOM 0 HB2 SER A 46 14.817 0.222 1.362 1.00 0.00 H new ATOM 0 HB3 SER A 46 13.438 1.163 0.831 1.00 0.00 H new ATOM 0 HG SER A 46 12.301 -0.916 0.625 1.00 0.00 H new ATOM 749 N LEU A 47 16.011 -1.679 -0.170 1.00 0.00 N ATOM 750 CA LEU A 47 16.734 -2.933 -0.292 1.00 0.00 C ATOM 751 C LEU A 47 15.987 -4.023 0.482 1.00 0.00 C ATOM 752 O LEU A 47 16.099 -5.206 0.161 1.00 0.00 O ATOM 753 CB LEU A 47 18.171 -2.781 0.221 1.00 0.00 C ATOM 754 CG LEU A 47 19.045 -1.799 -0.569 1.00 0.00 C ATOM 755 CD1 LEU A 47 20.399 -1.644 0.110 1.00 0.00 C ATOM 756 CD2 LEU A 47 19.211 -2.300 -1.996 1.00 0.00 C ATOM 0 H LEU A 47 16.424 -1.010 0.480 1.00 0.00 H new ATOM 0 HA LEU A 47 16.789 -3.218 -1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 47 18.136 -2.456 1.261 1.00 0.00 H new ATOM 0 HB3 LEU A 47 18.650 -3.760 0.209 1.00 0.00 H new ATOM 0 HG LEU A 47 18.563 -0.822 -0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 47 21.013 -0.945 -0.458 1.00 0.00 H new ATOM 0 HD12 LEU A 47 20.257 -1.264 1.122 1.00 0.00 H new ATOM 0 HD13 LEU A 47 20.897 -2.612 0.153 1.00 0.00 H new ATOM 0 HD21 LEU A 47 19.832 -1.602 -2.557 1.00 0.00 H new ATOM 0 HD22 LEU A 47 19.687 -3.280 -1.984 1.00 0.00 H new ATOM 0 HD23 LEU A 47 18.233 -2.377 -2.471 1.00 0.00 H new ATOM 768 N LEU A 48 15.241 -3.586 1.487 1.00 0.00 N ATOM 769 CA LEU A 48 14.609 -4.513 2.410 1.00 0.00 C ATOM 770 C LEU A 48 13.166 -4.763 1.968 1.00 0.00 C ATOM 771 O LEU A 48 12.731 -5.910 1.878 1.00 0.00 O ATOM 772 CB LEU A 48 14.659 -3.967 3.843 1.00 0.00 C ATOM 773 CG LEU A 48 16.067 -3.760 4.414 1.00 0.00 C ATOM 774 CD1 LEU A 48 15.981 -3.144 5.804 1.00 0.00 C ATOM 775 CD2 LEU A 48 16.800 -5.092 4.459 1.00 0.00 C ATOM 0 H LEU A 48 15.060 -2.601 1.682 1.00 0.00 H new ATOM 0 HA LEU A 48 15.151 -5.459 2.399 1.00 0.00 H new ATOM 0 HB2 LEU A 48 14.129 -3.015 3.871 1.00 0.00 H new ATOM 0 HB3 LEU A 48 14.117 -4.652 4.495 1.00 0.00 H new ATOM 0 HG LEU A 48 16.622 -3.077 3.772 1.00 0.00 H new ATOM 0 HD11 LEU A 48 16.986 -3.001 6.201 1.00 0.00 H new ATOM 0 HD12 LEU A 48 15.474 -2.181 5.744 1.00 0.00 H new ATOM 0 HD13 LEU A 48 15.422 -3.809 6.463 1.00 0.00 H new ATOM 0 HD21 LEU A 48 17.801 -4.943 4.865 1.00 0.00 H new ATOM 0 HD22 LEU A 48 16.251 -5.788 5.093 1.00 0.00 H new ATOM 0 HD23 LEU A 48 16.875 -5.501 3.451 1.00 0.00 H new ATOM 787 N VAL A 49 12.465 -3.671 1.703 1.00 0.00 N ATOM 788 CA VAL A 49 11.054 -3.751 1.371 1.00 0.00 C ATOM 789 C VAL A 49 10.811 -3.064 0.025 1.00 0.00 C ATOM 790 O VAL A 49 11.479 -2.086 -0.307 1.00 0.00 O ATOM 791 CB VAL A 49 10.172 -3.099 2.453 1.00 0.00 C ATOM 792 CG1 VAL A 49 10.276 -3.871 3.760 1.00 0.00 C ATOM 793 CG2 VAL A 49 10.568 -1.646 2.661 1.00 0.00 C ATOM 0 H VAL A 49 12.848 -2.726 1.712 1.00 0.00 H new ATOM 0 HA VAL A 49 10.780 -4.804 1.312 1.00 0.00 H new ATOM 0 HB VAL A 49 9.136 -3.128 2.116 1.00 0.00 H new ATOM 0 HG11 VAL A 49 9.647 -3.397 4.514 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.944 -4.897 3.604 1.00 0.00 H new ATOM 0 HG13 VAL A 49 11.311 -3.872 4.100 1.00 0.00 H new ATOM 0 HG21 VAL A 49 9.934 -1.202 3.429 1.00 0.00 H new ATOM 0 HG22 VAL A 49 11.610 -1.594 2.977 1.00 0.00 H new ATOM 0 HG23 VAL A 49 10.444 -1.098 1.727 1.00 0.00 H new ATOM 803 N LYS A 50 9.853 -3.604 -0.713 1.00 0.00 N ATOM 804 CA LYS A 50 9.491 -3.036 -2.001 1.00 0.00 C ATOM 805 C LYS A 50 8.163 -2.290 -1.870 1.00 0.00 C ATOM 806 O LYS A 50 7.286 -2.704 -1.113 1.00 0.00 O ATOM 807 CB LYS A 50 9.397 -4.126 -3.071 1.00 0.00 C ATOM 808 CG LYS A 50 8.975 -3.624 -4.446 1.00 0.00 C ATOM 809 CD LYS A 50 8.855 -4.768 -5.440 1.00 0.00 C ATOM 810 CE LYS A 50 8.387 -4.274 -6.801 1.00 0.00 C ATOM 811 NZ LYS A 50 8.203 -5.392 -7.766 1.00 0.00 N ATOM 0 H LYS A 50 9.316 -4.429 -0.444 1.00 0.00 H new ATOM 0 HA LYS A 50 10.266 -2.336 -2.311 1.00 0.00 H new ATOM 0 HB2 LYS A 50 10.366 -4.617 -3.159 1.00 0.00 H new ATOM 0 HB3 LYS A 50 8.686 -4.883 -2.740 1.00 0.00 H new ATOM 0 HG2 LYS A 50 8.019 -3.105 -4.368 1.00 0.00 H new ATOM 0 HG3 LYS A 50 9.703 -2.899 -4.810 1.00 0.00 H new ATOM 0 HD2 LYS A 50 9.820 -5.265 -5.544 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.153 -5.510 -5.060 1.00 0.00 H new ATOM 0 HE2 LYS A 50 7.447 -3.735 -6.687 1.00 0.00 H new ATOM 0 HE3 LYS A 50 9.114 -3.567 -7.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.884 -5.013 -8.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 9.106 -5.892 -7.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.490 -6.054 -7.398 1.00 0.00 H new ATOM 824 N TYR A 51 8.054 -1.203 -2.619 1.00 0.00 N ATOM 825 CA TYR A 51 6.863 -0.372 -2.565 1.00 0.00 C ATOM 826 C TYR A 51 6.140 -0.363 -3.913 1.00 0.00 C ATOM 827 O TYR A 51 6.750 -0.103 -4.948 1.00 0.00 O ATOM 828 CB TYR A 51 7.228 1.054 -2.149 1.00 0.00 C ATOM 829 CG TYR A 51 7.807 1.157 -0.755 1.00 0.00 C ATOM 830 CD1 TYR A 51 9.179 1.157 -0.551 1.00 0.00 C ATOM 831 CD2 TYR A 51 6.978 1.256 0.353 1.00 0.00 C ATOM 832 CE1 TYR A 51 9.713 1.250 0.719 1.00 0.00 C ATOM 833 CE2 TYR A 51 7.501 1.350 1.628 1.00 0.00 C ATOM 834 CZ TYR A 51 8.870 1.347 1.807 1.00 0.00 C ATOM 835 OH TYR A 51 9.396 1.442 3.075 1.00 0.00 O ATOM 0 H TYR A 51 8.771 -0.878 -3.267 1.00 0.00 H new ATOM 0 HA TYR A 51 6.188 -0.794 -1.820 1.00 0.00 H new ATOM 0 HB2 TYR A 51 7.948 1.457 -2.861 1.00 0.00 H new ATOM 0 HB3 TYR A 51 6.337 1.679 -2.209 1.00 0.00 H new ATOM 0 HD1 TYR A 51 9.841 1.083 -1.401 1.00 0.00 H new ATOM 0 HD2 TYR A 51 5.907 1.260 0.216 1.00 0.00 H new ATOM 0 HE1 TYR A 51 10.784 1.247 0.860 1.00 0.00 H new ATOM 0 HE2 TYR A 51 6.842 1.425 2.481 1.00 0.00 H new ATOM 0 HH TYR A 51 8.667 1.504 3.728 1.00 0.00 H new ATOM 845 N VAL A 52 4.846 -0.650 -3.857 1.00 0.00 N ATOM 846 CA VAL A 52 4.006 -0.547 -5.037 1.00 0.00 C ATOM 847 C VAL A 52 2.823 0.375 -4.737 1.00 0.00 C ATOM 848 O VAL A 52 2.155 0.224 -3.715 1.00 0.00 O ATOM 849 CB VAL A 52 3.489 -1.923 -5.497 1.00 0.00 C ATOM 850 CG1 VAL A 52 2.639 -1.782 -6.751 1.00 0.00 C ATOM 851 CG2 VAL A 52 4.651 -2.872 -5.746 1.00 0.00 C ATOM 0 H VAL A 52 4.361 -0.953 -3.013 1.00 0.00 H new ATOM 0 HA VAL A 52 4.610 -0.135 -5.845 1.00 0.00 H new ATOM 0 HB VAL A 52 2.867 -2.339 -4.705 1.00 0.00 H new ATOM 0 HG11 VAL A 52 2.283 -2.764 -7.061 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.786 -1.136 -6.542 1.00 0.00 H new ATOM 0 HG13 VAL A 52 3.238 -1.345 -7.550 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.268 -3.839 -6.070 1.00 0.00 H new ATOM 0 HG22 VAL A 52 5.298 -2.460 -6.521 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.222 -2.998 -4.826 1.00 0.00 H new ATOM 861 N CYS A 53 2.599 1.313 -5.646 1.00 0.00 N ATOM 862 CA CYS A 53 1.485 2.236 -5.511 1.00 0.00 C ATOM 863 C CYS A 53 0.588 2.089 -6.742 1.00 0.00 C ATOM 864 O CYS A 53 1.035 1.624 -7.789 1.00 0.00 O ATOM 865 CB CYS A 53 1.964 3.677 -5.322 1.00 0.00 C ATOM 866 SG CYS A 53 3.292 3.888 -4.080 1.00 0.00 S ATOM 0 H CYS A 53 3.170 1.453 -6.479 1.00 0.00 H new ATOM 0 HA CYS A 53 0.914 1.992 -4.615 1.00 0.00 H new ATOM 0 HB2 CYS A 53 2.319 4.056 -6.281 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.113 4.293 -5.031 1.00 0.00 H new ATOM 871 N CYS A 54 -0.663 2.494 -6.574 1.00 0.00 N ATOM 872 CA CYS A 54 -1.588 2.546 -7.695 1.00 0.00 C ATOM 873 C CYS A 54 -2.651 3.605 -7.390 1.00 0.00 C ATOM 874 O CYS A 54 -3.031 3.794 -6.234 1.00 0.00 O ATOM 875 CB CYS A 54 -2.211 1.177 -7.977 1.00 0.00 C ATOM 876 SG CYS A 54 -2.763 0.263 -6.492 1.00 0.00 S ATOM 0 H CYS A 54 -1.057 2.789 -5.681 1.00 0.00 H new ATOM 0 HA CYS A 54 -1.051 2.822 -8.602 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -3.065 1.312 -8.641 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -1.484 0.566 -8.513 1.00 0.00 H new ATOM 881 N ASN A 55 -3.101 4.267 -8.445 1.00 0.00 N ATOM 882 CA ASN A 55 -3.748 5.559 -8.299 1.00 0.00 C ATOM 883 C ASN A 55 -5.262 5.384 -8.434 1.00 0.00 C ATOM 884 O ASN A 55 -5.950 6.269 -8.937 1.00 0.00 O ATOM 885 CB ASN A 55 -3.227 6.568 -9.306 1.00 0.00 C ATOM 886 CG ASN A 55 -3.475 6.177 -10.737 1.00 0.00 C ATOM 887 OD1 ASN A 55 -3.883 5.048 -11.032 1.00 0.00 O ATOM 888 ND2 ASN A 55 -3.155 7.078 -11.631 1.00 0.00 N ATOM 0 H ASN A 55 -3.030 3.932 -9.406 1.00 0.00 H new ATOM 0 HA ASN A 55 -3.515 5.953 -7.310 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -3.696 7.533 -9.116 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -2.156 6.699 -9.155 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -3.238 6.862 -12.625 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -2.823 7.996 -11.334 1.00 0.00 H new ATOM 895 N THR A 56 -5.736 4.235 -7.975 1.00 0.00 N ATOM 896 CA THR A 56 -7.166 3.983 -7.922 1.00 0.00 C ATOM 897 C THR A 56 -7.548 3.359 -6.579 1.00 0.00 C ATOM 898 O THR A 56 -6.678 2.992 -5.789 1.00 0.00 O ATOM 899 CB THR A 56 -7.622 3.057 -9.065 1.00 0.00 C ATOM 900 OG1 THR A 56 -6.910 1.815 -8.989 1.00 0.00 O ATOM 901 CG2 THR A 56 -7.356 3.706 -10.415 1.00 0.00 C ATOM 0 H THR A 56 -5.155 3.468 -7.636 1.00 0.00 H new ATOM 0 HA THR A 56 -7.669 4.943 -8.036 1.00 0.00 H new ATOM 0 HB THR A 56 -8.692 2.878 -8.963 1.00 0.00 H new ATOM 0 HG1 THR A 56 -7.546 1.070 -9.032 1.00 0.00 H new ATOM 0 HG21 THR A 56 -7.684 3.038 -11.211 1.00 0.00 H new ATOM 0 HG22 THR A 56 -7.904 4.646 -10.481 1.00 0.00 H new ATOM 0 HG23 THR A 56 -6.289 3.900 -10.521 1.00 0.00 H new ATOM 909 N ASP A 57 -8.851 3.256 -6.359 1.00 0.00 N ATOM 910 CA ASP A 57 -9.362 2.863 -5.055 1.00 0.00 C ATOM 911 C ASP A 57 -9.233 1.347 -4.898 1.00 0.00 C ATOM 912 O ASP A 57 -9.534 0.595 -5.824 1.00 0.00 O ATOM 913 CB ASP A 57 -10.817 3.303 -4.883 1.00 0.00 C ATOM 914 CG ASP A 57 -11.005 4.804 -4.715 1.00 0.00 C ATOM 915 OD1 ASP A 57 -10.417 5.361 -3.819 1.00 0.00 O ATOM 916 OD2 ASP A 57 -11.606 5.407 -5.573 1.00 0.00 O ATOM 0 H ASP A 57 -9.568 3.438 -7.061 1.00 0.00 H new ATOM 0 HA ASP A 57 -8.775 3.356 -4.280 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -11.389 2.973 -5.750 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -11.236 2.797 -4.013 1.00 0.00 H new ATOM 922 N ARG A 58 -8.783 0.943 -3.719 1.00 0.00 N ATOM 923 CA ARG A 58 -8.754 -0.468 -3.372 1.00 0.00 C ATOM 924 C ARG A 58 -8.041 -1.267 -4.463 1.00 0.00 C ATOM 925 O ARG A 58 -8.399 -2.413 -4.733 1.00 0.00 O ATOM 926 CB ARG A 58 -10.142 -1.018 -3.081 1.00 0.00 C ATOM 927 CG ARG A 58 -10.881 -0.324 -1.947 1.00 0.00 C ATOM 928 CD ARG A 58 -12.176 -0.953 -1.585 1.00 0.00 C ATOM 929 NE ARG A 58 -12.062 -2.288 -1.020 1.00 0.00 N ATOM 930 CZ ARG A 58 -13.088 -3.148 -0.875 1.00 0.00 C ATOM 931 NH1 ARG A 58 -14.310 -2.808 -1.217 1.00 0.00 N ATOM 932 NH2 ARG A 58 -12.836 -4.338 -0.359 1.00 0.00 N ATOM 0 H ARG A 58 -8.435 1.568 -2.992 1.00 0.00 H new ATOM 0 HA ARG A 58 -8.187 -0.573 -2.447 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -10.744 -0.943 -3.987 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -10.054 -2.078 -2.843 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -10.239 -0.309 -1.066 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -11.061 0.714 -2.228 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -12.689 -0.312 -0.868 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -12.803 -1.001 -2.475 1.00 0.00 H new ATOM 0 HE ARG A 58 -11.139 -2.595 -0.712 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -14.493 -1.880 -1.599 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -15.076 -3.472 -1.100 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -11.885 -4.583 -0.083 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -13.592 -5.011 -0.237 1.00 0.00 H new ATOM 945 N CYS A 59 -7.044 -0.632 -5.063 1.00 0.00 N ATOM 946 CA CYS A 59 -6.303 -1.256 -6.146 1.00 0.00 C ATOM 947 C CYS A 59 -5.182 -2.102 -5.540 1.00 0.00 C ATOM 948 O CYS A 59 -4.735 -3.074 -6.146 1.00 0.00 O ATOM 949 CB CYS A 59 -5.740 -0.065 -6.922 1.00 0.00 C ATOM 950 SG CYS A 59 -4.588 0.965 -5.981 1.00 0.00 S ATOM 0 H CYS A 59 -6.732 0.308 -4.819 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.896 -1.913 -6.782 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -5.233 -0.435 -7.813 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.569 0.556 -7.262 1.00 0.00 H new ATOM 955 N ASN A 60 -4.762 -1.700 -4.348 1.00 0.00 N ATOM 956 CA ASN A 60 -3.742 -2.442 -3.626 1.00 0.00 C ATOM 957 C ASN A 60 -4.412 -3.455 -2.698 1.00 0.00 C ATOM 958 O ASN A 60 -5.639 -3.512 -2.619 1.00 0.00 O ATOM 959 CB ASN A 60 -2.886 -1.507 -2.769 1.00 0.00 C ATOM 960 CG ASN A 60 -3.700 -0.926 -1.612 1.00 0.00 C ATOM 961 OD1 ASN A 60 -4.898 -1.130 -1.498 1.00 0.00 O ATOM 962 ND2 ASN A 60 -2.987 -0.191 -0.764 1.00 0.00 N ATOM 963 OXT ASN A 60 -3.742 -4.201 -2.038 1.00 0.00 O ATOM 0 H ASN A 60 -5.109 -0.871 -3.865 1.00 0.00 H new ATOM 0 HA ASN A 60 -3.108 -2.943 -4.358 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -2.027 -2.052 -2.377 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -2.495 -0.698 -3.386 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -3.440 0.242 0.041 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -1.987 -0.060 -0.918 1.00 0.00 H new TER 970 ASN A 60