USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 269 hydrogens (1 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 72 CYS SG : rot -30:sc= -20.7! USER MOD Set 1.2: A 81 CYS SG : rot -55:sc= -12.7! USER MOD Set 2.1: A 55 CYS SG : rot -62:sc= -9.33! USER MOD Set 2.2: A 70 CYS SG : rot -39:sc= -9.35! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.198 X(o=-0.2,f=-0.33) USER MOD Single : A 53 HIS : no HD1:sc= -0.29 X(o=-0.29,f=-0.3) USER MOD Single : A 57 ASN : amide:sc= -0.35 X(o=-0.35,f=-0.013) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 HIS :FLIP no HE2:sc= 0.191 F(o=-0.86,f=0.19) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 50:sc= -0.177 USER MOD Single : A 71 THR OG1 : rot 98:sc= 0.0118 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN :FLIP amide:sc= -2.11! C(o=-4.2!,f=-2.1!) USER MOD Single : A 84 SER OG : rot 40:sc= 0.948 USER MOD Single : A 85 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 45 -3.643 -1.596 -21.998 1.00 0.00 N ATOM 2 CA LYS A 45 -3.796 -1.191 -20.554 1.00 0.00 C ATOM 3 C LYS A 45 -2.870 -2.145 -19.787 1.00 0.00 C ATOM 4 O LYS A 45 -3.041 -3.325 -19.748 1.00 0.00 O ATOM 5 CB LYS A 45 -5.219 -1.436 -20.158 1.00 0.00 C ATOM 6 CG LYS A 45 -6.204 -0.520 -21.029 1.00 0.00 C ATOM 7 CD LYS A 45 -7.743 -0.819 -20.696 1.00 0.00 C ATOM 8 CE LYS A 45 -7.982 -0.516 -19.160 1.00 0.00 C ATOM 9 NZ LYS A 45 -9.499 -0.612 -18.919 1.00 0.00 N ATOM 0 HA LYS A 45 -3.552 -0.146 -20.362 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -5.468 -2.488 -20.301 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -5.351 -1.219 -19.098 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -5.988 0.531 -20.837 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.021 -0.695 -22.089 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -8.393 -0.198 -21.312 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.986 -1.857 -20.922 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.445 -1.231 -18.537 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -7.611 0.475 -18.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -9.704 -0.419 -17.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -9.990 0.086 -19.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -9.829 -1.568 -19.162 1.00 0.00 H new ATOM 24 N ASP A 46 -2.034 -1.448 -18.975 1.00 0.00 N ATOM 25 CA ASP A 46 -1.221 -2.313 -18.079 1.00 0.00 C ATOM 26 C ASP A 46 -1.826 -2.354 -16.670 1.00 0.00 C ATOM 27 O ASP A 46 -2.147 -3.398 -16.118 1.00 0.00 O ATOM 28 CB ASP A 46 0.214 -1.705 -17.913 1.00 0.00 C ATOM 29 CG ASP A 46 0.844 -1.508 -19.300 1.00 0.00 C ATOM 30 OD1 ASP A 46 1.118 -2.526 -19.935 1.00 0.00 O ATOM 31 OD2 ASP A 46 1.081 -0.347 -19.652 1.00 0.00 O ATOM 0 H ASP A 46 -1.909 -0.437 -18.916 1.00 0.00 H new ATOM 0 HA ASP A 46 -1.194 -3.308 -18.524 1.00 0.00 H new ATOM 0 HB2 ASP A 46 0.159 -0.752 -17.387 1.00 0.00 H new ATOM 0 HB3 ASP A 46 0.835 -2.367 -17.309 1.00 0.00 H new ATOM 36 N GLY A 47 -1.814 -1.136 -15.959 1.00 0.00 N ATOM 37 CA GLY A 47 -2.220 -1.268 -14.672 1.00 0.00 C ATOM 38 C GLY A 47 -2.272 0.073 -13.926 1.00 0.00 C ATOM 39 O GLY A 47 -1.259 0.643 -13.519 1.00 0.00 O ATOM 0 H GLY A 47 -1.546 -0.210 -16.293 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -3.208 -1.728 -14.652 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -1.543 -1.944 -14.149 1.00 0.00 H new ATOM 43 N ASP A 48 -3.502 0.578 -13.759 1.00 0.00 N ATOM 44 CA ASP A 48 -3.626 1.866 -13.059 1.00 0.00 C ATOM 45 C ASP A 48 -4.033 1.588 -11.539 1.00 0.00 C ATOM 46 O ASP A 48 -4.462 2.494 -10.852 1.00 0.00 O ATOM 47 CB ASP A 48 -4.727 2.702 -13.708 1.00 0.00 C ATOM 48 CG ASP A 48 -4.355 3.133 -15.121 1.00 0.00 C ATOM 49 OD1 ASP A 48 -4.522 2.290 -15.935 1.00 0.00 O ATOM 50 OD2 ASP A 48 -3.824 4.217 -15.284 1.00 0.00 O ATOM 0 H ASP A 48 -4.373 0.150 -14.074 1.00 0.00 H new ATOM 0 HA ASP A 48 -2.677 2.400 -13.113 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -5.652 2.126 -13.736 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -4.920 3.585 -13.098 1.00 0.00 H new ATOM 55 N GLN A 49 -3.651 0.399 -11.065 1.00 0.00 N ATOM 56 CA GLN A 49 -3.964 0.135 -9.678 1.00 0.00 C ATOM 57 C GLN A 49 -2.849 0.757 -8.771 1.00 0.00 C ATOM 58 O GLN A 49 -3.078 0.997 -7.569 1.00 0.00 O ATOM 59 CB GLN A 49 -4.012 -1.377 -9.437 1.00 0.00 C ATOM 60 CG GLN A 49 -4.971 -2.061 -10.354 1.00 0.00 C ATOM 61 CD GLN A 49 -6.348 -1.411 -10.254 1.00 0.00 C ATOM 62 OE1 GLN A 49 -7.141 -1.647 -9.321 1.00 0.00 O ATOM 63 NE2 GLN A 49 -6.657 -0.599 -11.214 1.00 0.00 N ATOM 0 H GLN A 49 -3.165 -0.336 -11.579 1.00 0.00 H new ATOM 0 HA GLN A 49 -4.932 0.575 -9.438 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.016 -1.798 -9.575 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.299 -1.570 -8.403 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.608 -2.005 -11.380 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -5.040 -3.118 -10.098 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -5.991 -0.422 -11.966 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -7.566 -0.136 -11.218 1.00 0.00 H new ATOM 72 N CYS A 50 -1.711 1.065 -9.375 1.00 0.00 N ATOM 73 CA CYS A 50 -0.680 1.671 -8.511 1.00 0.00 C ATOM 74 C CYS A 50 -0.271 3.015 -9.070 1.00 0.00 C ATOM 75 O CYS A 50 0.633 3.691 -8.519 1.00 0.00 O ATOM 76 CB CYS A 50 0.540 0.792 -8.510 1.00 0.00 C ATOM 77 SG CYS A 50 1.800 1.156 -7.298 1.00 0.00 S ATOM 0 H CYS A 50 -1.478 0.929 -10.359 1.00 0.00 H new ATOM 0 HA CYS A 50 -1.084 1.783 -7.505 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.215 -0.238 -8.362 1.00 0.00 H new ATOM 0 HB3 CYS A 50 0.996 0.844 -9.499 1.00 0.00 H new ATOM 82 N GLU A 51 -0.834 3.341 -10.233 1.00 0.00 N ATOM 83 CA GLU A 51 -0.367 4.612 -10.797 1.00 0.00 C ATOM 84 C GLU A 51 -0.977 5.741 -10.046 1.00 0.00 C ATOM 85 O GLU A 51 -0.398 6.805 -9.998 1.00 0.00 O ATOM 86 CB GLU A 51 -0.797 4.684 -12.241 1.00 0.00 C ATOM 87 CG GLU A 51 -0.451 6.028 -12.855 1.00 0.00 C ATOM 88 CD GLU A 51 -0.878 6.077 -14.306 1.00 0.00 C ATOM 89 OE1 GLU A 51 -0.105 5.542 -15.095 1.00 0.00 O ATOM 90 OE2 GLU A 51 -2.019 6.421 -14.504 1.00 0.00 O ATOM 0 H GLU A 51 -1.534 2.815 -10.756 1.00 0.00 H new ATOM 0 HA GLU A 51 0.719 4.676 -10.724 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -0.312 3.888 -12.807 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -1.872 4.516 -12.311 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -0.943 6.826 -12.298 1.00 0.00 H new ATOM 0 HG3 GLU A 51 0.622 6.202 -12.780 1.00 0.00 H new ATOM 97 N GLY A 52 -2.096 5.464 -9.386 1.00 0.00 N ATOM 98 CA GLY A 52 -2.692 6.633 -8.671 1.00 0.00 C ATOM 99 C GLY A 52 -2.134 6.779 -7.224 1.00 0.00 C ATOM 100 O GLY A 52 -2.544 7.660 -6.472 1.00 0.00 O ATOM 0 H GLY A 52 -2.576 4.566 -9.318 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -2.486 7.544 -9.232 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -3.775 6.520 -8.632 1.00 0.00 H new ATOM 104 N HIS A 53 -1.115 5.939 -6.946 1.00 0.00 N ATOM 105 CA HIS A 53 -0.530 6.031 -5.570 1.00 0.00 C ATOM 106 C HIS A 53 -1.658 5.966 -4.502 1.00 0.00 C ATOM 107 O HIS A 53 -2.108 7.006 -3.992 1.00 0.00 O ATOM 108 CB HIS A 53 0.234 7.410 -5.422 1.00 0.00 C ATOM 109 CG HIS A 53 0.630 7.644 -3.954 1.00 0.00 C ATOM 110 ND1 HIS A 53 0.786 8.861 -3.649 1.00 0.00 N ATOM 111 CD2 HIS A 53 1.377 6.759 -3.298 1.00 0.00 C ATOM 112 CE1 HIS A 53 1.710 8.845 -2.671 1.00 0.00 C ATOM 113 NE2 HIS A 53 2.080 7.532 -2.476 1.00 0.00 N ATOM 0 H HIS A 53 -0.705 5.250 -7.577 1.00 0.00 H new ATOM 0 HA HIS A 53 0.157 5.198 -5.420 1.00 0.00 H new ATOM 0 HB2 HIS A 53 1.124 7.410 -6.051 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -0.401 8.225 -5.769 1.00 0.00 H new ATOM 0 HD2 HIS A 53 1.405 5.685 -3.406 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.091 9.703 -2.137 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.780 7.206 -1.809 1.00 0.00 H new ATOM 122 N PRO A 54 -2.056 4.737 -4.103 1.00 0.00 N ATOM 123 CA PRO A 54 -3.223 4.596 -3.245 1.00 0.00 C ATOM 124 C PRO A 54 -2.780 4.451 -1.779 1.00 0.00 C ATOM 125 O PRO A 54 -3.457 4.951 -0.891 1.00 0.00 O ATOM 126 CB PRO A 54 -3.904 3.295 -3.706 1.00 0.00 C ATOM 127 CG PRO A 54 -2.983 2.614 -4.725 1.00 0.00 C ATOM 128 CD PRO A 54 -1.863 3.590 -5.014 1.00 0.00 C ATOM 0 HA PRO A 54 -3.886 5.459 -3.310 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -4.084 2.637 -2.856 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.874 3.511 -4.154 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -2.589 1.679 -4.327 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -3.528 2.368 -5.636 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.891 3.124 -4.850 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.890 3.913 -6.055 1.00 0.00 H new ATOM 136 N CYS A 55 -1.784 3.584 -1.566 1.00 0.00 N ATOM 137 CA CYS A 55 -1.488 3.280 -0.163 1.00 0.00 C ATOM 138 C CYS A 55 -0.738 4.448 0.492 1.00 0.00 C ATOM 139 O CYS A 55 -0.205 5.320 -0.205 1.00 0.00 O ATOM 140 CB CYS A 55 -0.614 2.058 -0.068 1.00 0.00 C ATOM 141 SG CYS A 55 -1.383 0.508 -0.534 1.00 0.00 S ATOM 0 H CYS A 55 -1.216 3.118 -2.273 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.436 3.109 0.348 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.261 2.211 -0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.256 1.970 0.958 1.00 0.00 H new ATOM 0 HG CYS A 55 -2.378 0.260 0.265 1.00 0.00 H new ATOM 146 N LEU A 56 -0.687 4.429 1.802 1.00 0.00 N ATOM 147 CA LEU A 56 -0.015 5.572 2.456 1.00 0.00 C ATOM 148 C LEU A 56 1.403 5.186 2.945 1.00 0.00 C ATOM 149 O LEU A 56 1.741 4.009 3.051 1.00 0.00 O ATOM 150 CB LEU A 56 -0.831 5.963 3.692 1.00 0.00 C ATOM 151 CG LEU A 56 -2.148 6.601 3.356 1.00 0.00 C ATOM 152 CD1 LEU A 56 -3.065 6.598 4.618 1.00 0.00 C ATOM 153 CD2 LEU A 56 -1.875 8.045 2.918 1.00 0.00 C ATOM 0 H LEU A 56 -1.064 3.705 2.414 1.00 0.00 H new ATOM 0 HA LEU A 56 0.061 6.386 1.735 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.010 5.074 4.297 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.246 6.652 4.302 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.647 6.051 2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -4.021 7.061 4.374 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.232 5.571 4.944 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.584 7.159 5.419 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.817 8.533 2.667 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.391 8.586 3.731 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.223 8.043 2.044 1.00 0.00 H new ATOM 165 N ASN A 57 2.099 6.226 3.450 1.00 0.00 N ATOM 166 CA ASN A 57 3.456 5.918 4.070 1.00 0.00 C ATOM 167 C ASN A 57 4.308 5.086 3.097 1.00 0.00 C ATOM 168 O ASN A 57 4.862 4.055 3.481 1.00 0.00 O ATOM 169 CB ASN A 57 3.267 5.152 5.404 1.00 0.00 C ATOM 170 CG ASN A 57 2.540 6.000 6.415 1.00 0.00 C ATOM 171 OD1 ASN A 57 3.116 6.855 7.086 1.00 0.00 O ATOM 172 ND2 ASN A 57 1.238 5.824 6.430 1.00 0.00 N ATOM 0 H ASN A 57 1.805 7.203 3.458 1.00 0.00 H new ATOM 0 HA ASN A 57 3.973 6.856 4.272 1.00 0.00 H new ATOM 0 HB2 ASN A 57 2.707 4.234 5.224 1.00 0.00 H new ATOM 0 HB3 ASN A 57 4.239 4.860 5.801 1.00 0.00 H new ATOM 0 HD21 ASN A 57 0.650 6.413 7.020 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.815 5.098 5.852 1.00 0.00 H new ATOM 179 N GLN A 58 4.440 5.577 1.868 1.00 0.00 N ATOM 180 CA GLN A 58 5.320 4.899 0.964 1.00 0.00 C ATOM 181 C GLN A 58 4.952 3.373 0.875 1.00 0.00 C ATOM 182 O GLN A 58 5.821 2.554 0.538 1.00 0.00 O ATOM 183 CB GLN A 58 6.775 5.021 1.404 1.00 0.00 C ATOM 184 CG GLN A 58 7.182 6.480 1.499 1.00 0.00 C ATOM 185 CD GLN A 58 8.649 6.584 1.955 1.00 0.00 C ATOM 186 OE1 GLN A 58 9.000 6.749 3.070 1.00 0.00 O ATOM 187 NE2 GLN A 58 9.482 6.372 0.890 1.00 0.00 N ATOM 0 H GLN A 58 3.968 6.403 1.501 1.00 0.00 H new ATOM 0 HA GLN A 58 5.201 5.370 -0.011 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.910 4.536 2.371 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.420 4.503 0.694 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.057 6.966 0.531 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.535 7.002 2.203 1.00 0.00 H new ATOM 0 HE21 GLN A 58 9.093 6.238 -0.043 1.00 0.00 H new ATOM 0 HE22 GLN A 58 10.492 6.348 1.030 1.00 0.00 H new ATOM 196 N GLY A 59 3.687 3.042 1.138 1.00 0.00 N ATOM 197 CA GLY A 59 3.373 1.619 0.987 1.00 0.00 C ATOM 198 C GLY A 59 3.454 1.207 -0.477 1.00 0.00 C ATOM 199 O GLY A 59 2.877 1.810 -1.372 1.00 0.00 O ATOM 0 H GLY A 59 2.932 3.664 1.427 1.00 0.00 H new ATOM 0 HA2 GLY A 59 4.068 1.023 1.578 1.00 0.00 H new ATOM 0 HA3 GLY A 59 2.373 1.418 1.373 1.00 0.00 H new ATOM 203 N HIS A 60 4.222 0.176 -0.650 1.00 0.00 N ATOM 204 CA HIS A 60 4.469 -0.243 -2.034 1.00 0.00 C ATOM 205 C HIS A 60 3.301 -1.080 -2.536 1.00 0.00 C ATOM 206 O HIS A 60 3.149 -2.234 -2.172 1.00 0.00 O ATOM 207 CB HIS A 60 5.705 -1.111 -2.049 1.00 0.00 C ATOM 208 CG HIS A 60 6.951 -0.249 -2.288 1.00 0.00 C ATOM 209 ND1 HIS A 60 7.393 0.625 -1.379 1.00 0.00 N flip ATOM 210 CD2 HIS A 60 7.789 -0.747 -3.082 1.00 0.00 C flip ATOM 211 CE1 HIS A 60 8.698 0.654 -1.626 1.00 0.00 C flip ATOM 212 NE2 HIS A 60 8.956 -0.194 -2.705 1.00 0.00 N flip ATOM 0 H HIS A 60 4.672 -0.373 0.082 1.00 0.00 H new ATOM 0 HA HIS A 60 4.592 0.636 -2.667 1.00 0.00 H new ATOM 0 HB2 HIS A 60 5.797 -1.643 -1.102 1.00 0.00 H new ATOM 0 HB3 HIS A 60 5.620 -1.865 -2.831 1.00 0.00 H new ATOM 0 HD1 HIS A 60 6.863 1.139 -0.675 1.00 0.00 H new ATOM 0 HD2 HIS A 60 7.613 -1.453 -3.880 1.00 0.00 H new ATOM 0 HE1 HIS A 60 9.432 1.233 -1.086 1.00 0.00 H new ATOM 221 N CYS A 61 2.460 -0.466 -3.335 1.00 0.00 N ATOM 222 CA CYS A 61 1.345 -1.269 -3.828 1.00 0.00 C ATOM 223 C CYS A 61 1.815 -2.165 -4.970 1.00 0.00 C ATOM 224 O CYS A 61 2.415 -1.693 -5.947 1.00 0.00 O ATOM 225 CB CYS A 61 0.273 -0.342 -4.349 1.00 0.00 C ATOM 226 SG CYS A 61 0.781 0.749 -5.703 1.00 0.00 S ATOM 0 H CYS A 61 2.506 0.505 -3.643 1.00 0.00 H new ATOM 0 HA CYS A 61 0.957 -1.887 -3.018 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.571 -0.943 -4.687 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.084 0.274 -3.523 1.00 0.00 H new ATOM 231 N LYS A 62 1.614 -3.478 -4.807 1.00 0.00 N ATOM 232 CA LYS A 62 1.972 -4.325 -5.994 1.00 0.00 C ATOM 233 C LYS A 62 0.718 -4.509 -6.848 1.00 0.00 C ATOM 234 O LYS A 62 -0.420 -4.435 -6.362 1.00 0.00 O ATOM 235 CB LYS A 62 2.424 -5.705 -5.515 1.00 0.00 C ATOM 236 CG LYS A 62 2.996 -6.548 -6.658 1.00 0.00 C ATOM 237 CD LYS A 62 3.473 -7.900 -6.141 1.00 0.00 C ATOM 238 CE LYS A 62 3.959 -8.755 -7.283 1.00 0.00 C ATOM 239 NZ LYS A 62 4.446 -10.059 -6.784 1.00 0.00 N ATOM 0 H LYS A 62 1.251 -3.952 -3.980 1.00 0.00 H new ATOM 0 HA LYS A 62 2.769 -3.846 -6.563 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.178 -5.590 -4.736 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.580 -6.228 -5.066 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.236 -6.694 -7.425 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.825 -6.019 -7.127 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.276 -7.758 -5.417 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.660 -8.405 -5.620 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.151 -8.911 -7.997 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.759 -8.241 -7.815 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.777 -10.635 -7.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.231 -9.905 -6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 3.673 -10.555 -6.297 1.00 0.00 H new ATOM 253 N ASP A 63 0.913 -4.719 -8.141 1.00 0.00 N ATOM 254 CA ASP A 63 -0.276 -4.687 -8.970 1.00 0.00 C ATOM 255 C ASP A 63 -1.004 -6.068 -8.948 1.00 0.00 C ATOM 256 O ASP A 63 -0.338 -7.109 -8.976 1.00 0.00 O ATOM 257 CB ASP A 63 0.164 -4.401 -10.404 1.00 0.00 C ATOM 258 CG ASP A 63 -1.050 -4.511 -11.319 1.00 0.00 C ATOM 259 OD1 ASP A 63 -1.302 -5.651 -11.716 1.00 0.00 O ATOM 260 OD2 ASP A 63 -1.746 -3.492 -11.467 1.00 0.00 O ATOM 0 H ASP A 63 1.802 -4.899 -8.607 1.00 0.00 H new ATOM 0 HA ASP A 63 -0.957 -3.923 -8.595 1.00 0.00 H new ATOM 0 HB2 ASP A 63 0.601 -3.405 -10.474 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.934 -5.109 -10.711 1.00 0.00 H new ATOM 264 N GLY A 64 -2.321 -6.016 -8.937 1.00 0.00 N ATOM 265 CA GLY A 64 -3.001 -7.319 -9.056 1.00 0.00 C ATOM 266 C GLY A 64 -4.352 -7.114 -9.770 1.00 0.00 C ATOM 267 O GLY A 64 -4.887 -6.020 -9.841 1.00 0.00 O ATOM 0 H GLY A 64 -2.906 -5.185 -8.856 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.381 -8.018 -9.617 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.158 -7.754 -8.069 1.00 0.00 H new ATOM 271 N ILE A 65 -4.872 -8.234 -10.283 1.00 0.00 N ATOM 272 CA ILE A 65 -6.049 -8.044 -11.089 1.00 0.00 C ATOM 273 C ILE A 65 -7.184 -7.560 -10.212 1.00 0.00 C ATOM 274 O ILE A 65 -7.415 -8.096 -9.106 1.00 0.00 O ATOM 275 CB ILE A 65 -6.474 -9.382 -11.711 1.00 0.00 C ATOM 276 CG1 ILE A 65 -5.257 -10.123 -12.311 1.00 0.00 C ATOM 277 CG2 ILE A 65 -7.498 -9.087 -12.809 1.00 0.00 C ATOM 278 CD1 ILE A 65 -5.738 -11.373 -13.101 1.00 0.00 C ATOM 0 H ILE A 65 -4.529 -9.187 -10.165 1.00 0.00 H new ATOM 0 HA ILE A 65 -5.827 -7.317 -11.870 1.00 0.00 H new ATOM 0 HB ILE A 65 -6.907 -10.023 -10.943 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -4.703 -9.456 -12.971 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -4.575 -10.424 -11.516 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -7.818 -10.022 -13.269 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -8.361 -8.582 -12.375 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -7.045 -8.446 -13.566 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -4.876 -11.891 -13.522 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -6.273 -12.044 -12.429 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -6.402 -11.061 -13.907 1.00 0.00 H new ATOM 290 N GLY A 66 -7.933 -6.597 -10.748 1.00 0.00 N ATOM 291 CA GLY A 66 -9.061 -6.140 -9.890 1.00 0.00 C ATOM 292 C GLY A 66 -8.596 -5.181 -8.786 1.00 0.00 C ATOM 293 O GLY A 66 -9.269 -4.241 -8.394 1.00 0.00 O ATOM 0 H GLY A 66 -7.818 -6.153 -11.659 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -9.809 -5.644 -10.509 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -9.545 -7.005 -9.437 1.00 0.00 H new ATOM 297 N ASP A 67 -7.411 -5.508 -8.266 1.00 0.00 N ATOM 298 CA ASP A 67 -6.998 -4.774 -7.045 1.00 0.00 C ATOM 299 C ASP A 67 -5.531 -4.939 -6.838 1.00 0.00 C ATOM 300 O ASP A 67 -4.977 -6.047 -6.947 1.00 0.00 O ATOM 301 CB ASP A 67 -7.707 -5.349 -5.843 1.00 0.00 C ATOM 302 CG ASP A 67 -9.186 -4.936 -5.827 1.00 0.00 C ATOM 303 OD1 ASP A 67 -9.383 -3.758 -5.595 1.00 0.00 O ATOM 304 OD2 ASP A 67 -9.975 -5.837 -5.885 1.00 0.00 O ATOM 0 H ASP A 67 -6.763 -6.210 -8.623 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.250 -3.720 -7.165 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.629 -6.436 -5.856 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -7.220 -5.006 -4.930 1.00 0.00 H new ATOM 309 N TYR A 68 -4.874 -3.862 -6.443 1.00 0.00 N ATOM 310 CA TYR A 68 -3.469 -4.046 -6.141 1.00 0.00 C ATOM 311 C TYR A 68 -3.350 -4.686 -4.745 1.00 0.00 C ATOM 312 O TYR A 68 -4.356 -5.203 -4.193 1.00 0.00 O ATOM 313 CB TYR A 68 -2.841 -2.663 -6.134 1.00 0.00 C ATOM 314 CG TYR A 68 -3.605 -1.743 -5.172 1.00 0.00 C ATOM 315 CD1 TYR A 68 -4.809 -1.133 -5.596 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.266 -1.671 -3.824 1.00 0.00 C ATOM 317 CE1 TYR A 68 -5.647 -0.468 -4.680 1.00 0.00 C ATOM 318 CE2 TYR A 68 -4.074 -1.021 -2.905 1.00 0.00 C ATOM 319 CZ TYR A 68 -5.268 -0.380 -3.325 1.00 0.00 C ATOM 320 OH TYR A 68 -6.117 0.249 -2.418 1.00 0.00 O ATOM 0 H TYR A 68 -5.253 -2.922 -6.330 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.973 -4.690 -6.868 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -1.796 -2.731 -5.832 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.855 -2.243 -7.140 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.090 -1.178 -6.638 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.350 -2.133 -3.486 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.575 -0.028 -5.014 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -3.793 -1.002 -1.862 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.715 0.227 -1.524 1.00 0.00 H new ATOM 330 N THR A 69 -2.151 -4.633 -4.190 1.00 0.00 N ATOM 331 CA THR A 69 -2.087 -5.062 -2.771 1.00 0.00 C ATOM 332 C THR A 69 -1.210 -4.107 -1.999 1.00 0.00 C ATOM 333 O THR A 69 -0.141 -3.719 -2.478 1.00 0.00 O ATOM 334 CB THR A 69 -1.431 -6.469 -2.711 1.00 0.00 C ATOM 335 OG1 THR A 69 -0.371 -6.402 -3.673 1.00 0.00 O ATOM 336 CG2 THR A 69 -2.478 -7.499 -3.068 1.00 0.00 C ATOM 0 H THR A 69 -1.281 -4.333 -4.629 1.00 0.00 H new ATOM 0 HA THR A 69 -3.091 -5.079 -2.346 1.00 0.00 H new ATOM 0 HB THR A 69 -1.043 -6.749 -1.732 1.00 0.00 H new ATOM 0 HG1 THR A 69 0.162 -5.595 -3.516 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.036 -8.495 -3.031 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.302 -7.441 -2.357 1.00 0.00 H new ATOM 0 HG23 THR A 69 -2.852 -7.305 -4.073 1.00 0.00 H new ATOM 344 N CYS A 70 -1.623 -3.800 -0.785 1.00 0.00 N ATOM 345 CA CYS A 70 -0.820 -2.789 -0.055 1.00 0.00 C ATOM 346 C CYS A 70 0.360 -3.481 0.665 1.00 0.00 C ATOM 347 O CYS A 70 0.146 -4.354 1.501 1.00 0.00 O ATOM 348 CB CYS A 70 -1.691 -2.130 1.035 1.00 0.00 C ATOM 349 SG CYS A 70 -3.019 -1.048 0.426 1.00 0.00 S ATOM 0 H CYS A 70 -2.434 -4.185 -0.301 1.00 0.00 H new ATOM 0 HA CYS A 70 -0.460 -2.050 -0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -2.137 -2.916 1.644 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -1.043 -1.548 1.691 1.00 0.00 H new ATOM 0 HG CYS A 70 -2.588 -0.362 -0.591 1.00 0.00 H new ATOM 354 N THR A 71 1.566 -2.943 0.429 1.00 0.00 N ATOM 355 CA THR A 71 2.677 -3.555 1.199 1.00 0.00 C ATOM 356 C THR A 71 3.265 -2.477 2.106 1.00 0.00 C ATOM 357 O THR A 71 3.888 -1.504 1.627 1.00 0.00 O ATOM 358 CB THR A 71 3.782 -4.045 0.218 1.00 0.00 C ATOM 359 OG1 THR A 71 3.075 -4.932 -0.664 1.00 0.00 O ATOM 360 CG2 THR A 71 4.910 -4.749 0.991 1.00 0.00 C ATOM 0 H THR A 71 1.793 -2.178 -0.207 1.00 0.00 H new ATOM 0 HA THR A 71 2.313 -4.400 1.783 1.00 0.00 H new ATOM 0 HB THR A 71 4.276 -3.243 -0.330 1.00 0.00 H new ATOM 0 HG1 THR A 71 2.831 -4.453 -1.483 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.675 -5.086 0.292 1.00 0.00 H new ATOM 0 HG22 THR A 71 5.352 -4.053 1.704 1.00 0.00 H new ATOM 0 HG23 THR A 71 4.504 -5.608 1.526 1.00 0.00 H new ATOM 368 N CYS A 72 3.004 -2.631 3.403 1.00 0.00 N ATOM 369 CA CYS A 72 3.512 -1.558 4.273 1.00 0.00 C ATOM 370 C CYS A 72 4.994 -1.801 4.548 1.00 0.00 C ATOM 371 O CYS A 72 5.415 -2.925 4.796 1.00 0.00 O ATOM 372 CB CYS A 72 2.787 -1.588 5.594 1.00 0.00 C ATOM 373 SG CYS A 72 0.986 -1.776 5.451 1.00 0.00 S ATOM 0 H CYS A 72 2.500 -3.399 3.846 1.00 0.00 H new ATOM 0 HA CYS A 72 3.359 -0.598 3.781 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.180 -2.409 6.193 1.00 0.00 H new ATOM 0 HB3 CYS A 72 3.003 -0.667 6.135 1.00 0.00 H new ATOM 0 HG CYS A 72 0.581 -1.239 4.339 1.00 0.00 H new ATOM 378 N ALA A 73 5.759 -0.711 4.554 1.00 0.00 N ATOM 379 CA ALA A 73 7.161 -0.954 4.819 1.00 0.00 C ATOM 380 C ALA A 73 7.342 -1.257 6.283 1.00 0.00 C ATOM 381 O ALA A 73 6.444 -0.999 7.094 1.00 0.00 O ATOM 382 CB ALA A 73 7.997 0.337 4.554 1.00 0.00 C ATOM 0 H ALA A 73 5.467 0.253 4.395 1.00 0.00 H new ATOM 0 HA ALA A 73 7.484 -1.775 4.179 1.00 0.00 H new ATOM 0 HB1 ALA A 73 9.049 0.137 4.758 1.00 0.00 H new ATOM 0 HB2 ALA A 73 7.880 0.639 3.513 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.647 1.137 5.206 1.00 0.00 H new ATOM 388 N GLU A 74 8.465 -1.904 6.621 1.00 0.00 N ATOM 389 CA GLU A 74 8.588 -2.271 8.048 1.00 0.00 C ATOM 390 C GLU A 74 8.234 -1.081 8.956 1.00 0.00 C ATOM 391 O GLU A 74 8.903 -0.017 8.908 1.00 0.00 O ATOM 392 CB GLU A 74 10.047 -2.647 8.351 1.00 0.00 C ATOM 393 CG GLU A 74 10.234 -3.017 9.822 1.00 0.00 C ATOM 394 CD GLU A 74 11.664 -3.525 10.087 1.00 0.00 C ATOM 395 OE1 GLU A 74 12.559 -2.764 9.774 1.00 0.00 O ATOM 396 OE2 GLU A 74 11.740 -4.585 10.690 1.00 0.00 O ATOM 0 H GLU A 74 9.233 -2.166 6.003 1.00 0.00 H new ATOM 0 HA GLU A 74 7.908 -3.102 8.238 1.00 0.00 H new ATOM 0 HB2 GLU A 74 10.346 -3.486 7.723 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.700 -1.811 8.099 1.00 0.00 H new ATOM 0 HG2 GLU A 74 10.031 -2.148 10.448 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.514 -3.786 10.102 1.00 0.00 H new ATOM 403 N GLY A 75 7.157 -1.248 9.749 1.00 0.00 N ATOM 404 CA GLY A 75 6.892 -0.114 10.672 1.00 0.00 C ATOM 405 C GLY A 75 5.590 0.594 10.299 1.00 0.00 C ATOM 406 O GLY A 75 5.257 1.653 10.839 1.00 0.00 O ATOM 0 H GLY A 75 6.524 -2.047 9.781 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.832 -0.480 11.697 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.720 0.594 10.634 1.00 0.00 H new ATOM 410 N PHE A 76 4.853 -0.001 9.330 1.00 0.00 N ATOM 411 CA PHE A 76 3.543 0.612 9.037 1.00 0.00 C ATOM 412 C PHE A 76 2.544 -0.475 8.833 1.00 0.00 C ATOM 413 O PHE A 76 2.899 -1.642 8.576 1.00 0.00 O ATOM 414 CB PHE A 76 3.607 1.388 7.750 1.00 0.00 C ATOM 415 CG PHE A 76 4.589 2.564 7.911 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.182 3.752 8.551 1.00 0.00 C ATOM 417 CD2 PHE A 76 5.946 2.455 7.531 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.067 4.810 8.759 1.00 0.00 C ATOM 419 CE2 PHE A 76 6.841 3.505 7.758 1.00 0.00 C ATOM 420 CZ PHE A 76 6.398 4.666 8.363 1.00 0.00 C ATOM 0 H PHE A 76 5.111 -0.825 8.786 1.00 0.00 H new ATOM 0 HA PHE A 76 3.272 1.268 9.865 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.930 0.739 6.936 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.617 1.760 7.487 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.160 3.845 8.888 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.296 1.549 7.059 1.00 0.00 H new ATOM 0 HE1 PHE A 76 4.728 5.726 9.219 1.00 0.00 H new ATOM 0 HE2 PHE A 76 7.875 3.409 7.462 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.093 5.475 8.532 1.00 0.00 H new ATOM 430 N GLU A 77 1.303 -0.136 9.126 1.00 0.00 N ATOM 431 CA GLU A 77 0.259 -1.153 8.813 1.00 0.00 C ATOM 432 C GLU A 77 -1.111 -0.434 8.595 1.00 0.00 C ATOM 433 O GLU A 77 -1.128 0.702 8.172 1.00 0.00 O ATOM 434 CB GLU A 77 0.105 -2.132 10.019 1.00 0.00 C ATOM 435 CG GLU A 77 0.555 -1.484 11.395 1.00 0.00 C ATOM 436 CD GLU A 77 0.806 -2.607 12.439 1.00 0.00 C ATOM 437 OE1 GLU A 77 1.706 -3.376 12.170 1.00 0.00 O ATOM 438 OE2 GLU A 77 -0.025 -2.687 13.312 1.00 0.00 O ATOM 0 H GLU A 77 0.989 0.742 9.540 1.00 0.00 H new ATOM 0 HA GLU A 77 0.551 -1.701 7.917 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.935 -2.448 10.094 1.00 0.00 H new ATOM 0 HB3 GLU A 77 0.698 -3.027 9.833 1.00 0.00 H new ATOM 0 HG2 GLU A 77 1.462 -0.896 11.253 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -0.214 -0.802 11.757 1.00 0.00 H new ATOM 445 N GLY A 78 -2.198 -1.111 8.865 1.00 0.00 N ATOM 446 CA GLY A 78 -3.466 -0.373 8.660 1.00 0.00 C ATOM 447 C GLY A 78 -3.956 -0.628 7.246 1.00 0.00 C ATOM 448 O GLY A 78 -3.282 -1.288 6.453 1.00 0.00 O ATOM 0 H GLY A 78 -2.261 -2.074 9.195 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.214 -0.699 9.383 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.312 0.694 8.820 1.00 0.00 H new ATOM 452 N LYS A 79 -5.121 -0.131 6.974 1.00 0.00 N ATOM 453 CA LYS A 79 -5.657 -0.456 5.650 1.00 0.00 C ATOM 454 C LYS A 79 -4.759 0.081 4.572 1.00 0.00 C ATOM 455 O LYS A 79 -4.536 -0.555 3.535 1.00 0.00 O ATOM 456 CB LYS A 79 -7.046 0.168 5.478 1.00 0.00 C ATOM 457 CG LYS A 79 -7.748 -0.349 4.226 1.00 0.00 C ATOM 458 CD LYS A 79 -9.096 0.343 4.034 1.00 0.00 C ATOM 459 CE LYS A 79 -9.767 -0.195 2.776 1.00 0.00 C ATOM 460 NZ LYS A 79 -11.047 0.480 2.534 1.00 0.00 N ATOM 0 H LYS A 79 -5.695 0.456 7.579 1.00 0.00 H new ATOM 0 HA LYS A 79 -5.720 -1.541 5.569 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -7.655 -0.054 6.354 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -6.953 1.253 5.421 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -7.118 -0.176 3.353 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -7.895 -1.426 4.305 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -9.733 0.170 4.901 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -8.955 1.421 3.952 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -9.109 -0.052 1.919 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -9.931 -1.268 2.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -11.484 0.096 1.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -11.681 0.323 3.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -10.884 1.500 2.415 1.00 0.00 H new ATOM 474 N ASN A 80 -4.229 1.252 4.813 1.00 0.00 N ATOM 475 CA ASN A 80 -3.370 1.829 3.782 1.00 0.00 C ATOM 476 C ASN A 80 -1.907 1.677 4.141 1.00 0.00 C ATOM 477 O ASN A 80 -1.091 2.452 3.683 1.00 0.00 O ATOM 478 CB ASN A 80 -3.640 3.289 3.762 1.00 0.00 C ATOM 479 CG ASN A 80 -4.651 3.610 2.714 1.00 0.00 C ATOM 480 OD1 ASN A 80 -4.682 4.865 2.498 1.00 0.00 O flip ATOM 481 ND2 ASN A 80 -5.117 2.749 1.952 1.00 0.00 N flip ATOM 0 H ASN A 80 -4.358 1.807 5.659 1.00 0.00 H new ATOM 0 HA ASN A 80 -3.570 1.331 2.833 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -4.001 3.613 4.738 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.717 3.835 3.567 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -5.052 1.761 2.198 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -5.565 3.029 1.080 1.00 0.00 H new ATOM 488 N CYS A 81 -1.574 0.679 4.929 1.00 0.00 N ATOM 489 CA CYS A 81 -0.201 0.793 5.516 1.00 0.00 C ATOM 490 C CYS A 81 -0.125 2.115 6.281 1.00 0.00 C ATOM 491 O CYS A 81 0.960 2.694 6.474 1.00 0.00 O ATOM 492 CB CYS A 81 0.863 0.796 4.428 1.00 0.00 C ATOM 493 SG CYS A 81 0.765 -0.601 3.285 1.00 0.00 S ATOM 0 H CYS A 81 -2.133 -0.138 5.175 1.00 0.00 H new ATOM 0 HA CYS A 81 -0.020 -0.060 6.170 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.781 1.722 3.859 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.846 0.797 4.898 1.00 0.00 H new ATOM 0 HG CYS A 81 0.798 -1.714 3.956 1.00 0.00 H new ATOM 498 N GLU A 82 -1.288 2.502 6.791 1.00 0.00 N ATOM 499 CA GLU A 82 -1.304 3.779 7.508 1.00 0.00 C ATOM 500 C GLU A 82 -0.402 3.754 8.799 1.00 0.00 C ATOM 501 O GLU A 82 0.334 4.698 9.022 1.00 0.00 O ATOM 502 CB GLU A 82 -2.751 3.998 7.967 1.00 0.00 C ATOM 503 CG GLU A 82 -2.861 5.134 9.028 1.00 0.00 C ATOM 504 CD GLU A 82 -2.636 6.478 8.397 1.00 0.00 C ATOM 505 OE1 GLU A 82 -3.635 7.026 7.938 1.00 0.00 O ATOM 506 OE2 GLU A 82 -1.471 6.872 8.339 1.00 0.00 O ATOM 0 H GLU A 82 -2.173 1.998 6.733 1.00 0.00 H new ATOM 0 HA GLU A 82 -0.927 4.560 6.848 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.371 4.245 7.105 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -3.143 3.071 8.386 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.845 5.107 9.495 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.128 4.971 9.819 1.00 0.00 H new ATOM 513 N PHE A 83 -0.572 2.720 9.680 1.00 0.00 N ATOM 514 CA PHE A 83 -0.299 3.063 10.991 1.00 0.00 C ATOM 515 C PHE A 83 1.169 2.706 11.359 1.00 0.00 C ATOM 516 O PHE A 83 1.627 1.577 11.187 1.00 0.00 O ATOM 517 CB PHE A 83 -1.242 2.402 11.872 1.00 0.00 C ATOM 518 CG PHE A 83 -2.008 1.520 11.130 1.00 0.00 C ATOM 519 CD1 PHE A 83 -1.281 0.643 10.780 1.00 0.00 C ATOM 520 CD2 PHE A 83 -3.350 1.242 11.340 1.00 0.00 C ATOM 521 CE1 PHE A 83 -1.559 -0.679 11.197 1.00 0.00 C ATOM 522 CE2 PHE A 83 -3.746 -0.042 11.662 1.00 0.00 C ATOM 523 CZ PHE A 83 -2.823 -1.002 11.660 1.00 0.00 C ATOM 0 H PHE A 83 -0.866 1.764 9.481 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.410 4.141 11.111 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.711 1.869 12.660 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -1.881 3.138 12.360 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -0.425 0.854 10.156 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -4.085 2.028 11.252 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -0.788 -1.434 11.154 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -4.775 -0.261 11.908 1.00 0.00 H new ATOM 0 HZ PHE A 83 -3.053 -1.998 12.008 1.00 0.00 H new ATOM 533 N SER A 84 1.826 3.661 12.042 1.00 0.00 N ATOM 534 CA SER A 84 3.241 3.364 12.355 1.00 0.00 C ATOM 535 C SER A 84 3.320 2.355 13.518 1.00 0.00 C ATOM 536 O SER A 84 3.157 2.731 14.700 1.00 0.00 O ATOM 537 CB SER A 84 3.976 4.638 12.812 1.00 0.00 C ATOM 538 OG SER A 84 3.272 5.245 13.869 1.00 0.00 O ATOM 0 H SER A 84 1.454 4.555 12.361 1.00 0.00 H new ATOM 0 HA SER A 84 3.701 2.962 11.452 1.00 0.00 H new ATOM 0 HB2 SER A 84 4.988 4.389 13.133 1.00 0.00 H new ATOM 0 HB3 SER A 84 4.068 5.334 11.978 1.00 0.00 H new ATOM 0 HG SER A 84 2.927 4.554 14.472 1.00 0.00 H new ATOM 544 N THR A 85 3.432 1.094 13.178 1.00 0.00 N ATOM 545 CA THR A 85 3.459 0.112 14.309 1.00 0.00 C ATOM 546 C THR A 85 4.837 0.201 15.044 1.00 0.00 C ATOM 547 O THR A 85 4.902 -0.076 16.269 1.00 0.00 O ATOM 548 CB THR A 85 3.295 -1.287 13.748 1.00 0.00 C ATOM 549 OG1 THR A 85 3.691 -2.112 14.866 1.00 0.00 O ATOM 550 CG2 THR A 85 4.207 -1.452 12.518 1.00 0.00 C ATOM 0 H THR A 85 3.502 0.718 12.233 1.00 0.00 H new ATOM 0 HA THR A 85 2.653 0.336 15.008 1.00 0.00 H new ATOM 0 HB THR A 85 2.295 -1.538 13.394 1.00 0.00 H new ATOM 0 HG1 THR A 85 3.622 -3.057 14.616 1.00 0.00 H new ATOM 0 HG21 THR A 85 4.092 -2.457 12.112 1.00 0.00 H new ATOM 0 HG22 THR A 85 3.930 -0.720 11.759 1.00 0.00 H new ATOM 0 HG23 THR A 85 5.245 -1.296 12.811 1.00 0.00 H new ATOM 558 N ARG A 86 5.860 0.641 14.321 1.00 0.00 N ATOM 559 CA ARG A 86 7.130 0.769 15.037 1.00 0.00 C ATOM 560 C ARG A 86 6.979 1.696 16.262 1.00 0.00 C ATOM 561 O ARG A 86 6.202 2.606 16.143 1.00 0.00 O ATOM 562 CB ARG A 86 8.171 1.360 14.089 1.00 0.00 C ATOM 563 CG ARG A 86 9.496 1.611 14.803 1.00 0.00 C ATOM 564 CD ARG A 86 10.529 2.078 13.820 1.00 0.00 C ATOM 565 NE ARG A 86 10.806 0.998 12.878 1.00 0.00 N ATOM 566 CZ ARG A 86 11.203 1.199 11.591 1.00 0.00 C ATOM 567 NH1 ARG A 86 11.305 2.425 11.134 1.00 0.00 N ATOM 568 NH2 ARG A 86 11.525 0.170 10.834 1.00 0.00 N ATOM 569 OXT ARG A 86 7.732 1.477 17.215 1.00 0.00 O ATOM 0 H ARG A 86 5.852 0.895 13.333 1.00 0.00 H new ATOM 0 HA ARG A 86 7.441 -0.217 15.384 1.00 0.00 H new ATOM 0 HB2 ARG A 86 8.330 0.680 13.252 1.00 0.00 H new ATOM 0 HB3 ARG A 86 7.797 2.296 13.673 1.00 0.00 H new ATOM 0 HG2 ARG A 86 9.361 2.359 15.584 1.00 0.00 H new ATOM 0 HG3 ARG A 86 9.834 0.697 15.291 1.00 0.00 H new ATOM 0 HD2 ARG A 86 10.172 2.960 13.288 1.00 0.00 H new ATOM 0 HD3 ARG A 86 11.442 2.367 14.341 1.00 0.00 H new ATOM 0 HE ARG A 86 10.696 0.037 13.202 1.00 0.00 H new ATOM 0 HH11 ARG A 86 11.088 3.215 11.741 1.00 0.00 H new ATOM 0 HH12 ARG A 86 11.601 2.588 10.172 1.00 0.00 H new ATOM 0 HH21 ARG A 86 11.477 -0.776 11.212 1.00 0.00 H new ATOM 0 HH22 ARG A 86 11.822 0.319 9.870 1.00 0.00 H new TER 583 ARG A 86 HETATM 584 O OH A 87 1.139 -5.410 -10.690 1.00 0.00 O