USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=15 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= -18.9! USER MOD Set 1.2: A 81 CYS SG : rot -71:sc= -12.1! USER MOD Set 2.1: A 55 CYS SG : rot -81:sc= -11.5! USER MOD Set 2.2: A 70 CYS SG : rot -64:sc= -9.94! USER MOD Set 3.1: A 50 CYS SG : rot 27:sc= -7.12! USER MOD Set 3.2: A 61 CYS SG : rot 94:sc= -10.9! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -1.14! C(o=-1.1!,f=-5.1!) USER MOD Single : A 53 HIS : no HE2:sc= -0.028 K(o=-0.028,f=-0.56) USER MOD Single : A 57 ASN :FLIP amide:sc= -8.98! C(o=-10!,f=-9!) USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 60 HIS : no HD1:sc=-0.00492 X(o=-0.0049,f=-0.097) USER MOD Single : A 62 LYS NZ :NH3+ 161:sc= -0.0935 (180deg=-0.519) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0 USER MOD Single : A 79 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 ASN :FLIP amide:sc= -0.926 F(o=-4.3!,f=-0.93) USER MOD Single : A 84 SER OG : rot -59:sc= 0.415 USER MOD Single : A 85 THR OG1 : rot -44:sc= 0.379 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 45 -10.204 4.988 -19.428 1.00 0.00 N ATOM 2 CA LYS A 45 -9.772 4.952 -18.077 1.00 0.00 C ATOM 3 C LYS A 45 -10.190 3.627 -17.514 1.00 0.00 C ATOM 4 O LYS A 45 -11.328 3.380 -17.167 1.00 0.00 O ATOM 5 CB LYS A 45 -10.471 6.050 -17.274 1.00 0.00 C ATOM 6 CG LYS A 45 -9.887 6.112 -15.859 1.00 0.00 C ATOM 7 CD LYS A 45 -10.594 7.301 -14.921 1.00 0.00 C ATOM 8 CE LYS A 45 -10.014 8.633 -15.368 1.00 0.00 C ATOM 9 NZ LYS A 45 -10.512 9.748 -14.547 1.00 0.00 N ATOM 0 HA LYS A 45 -8.693 5.098 -18.024 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -10.346 7.012 -17.771 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -11.542 5.853 -17.227 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -10.019 5.145 -15.373 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -8.814 6.294 -15.921 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -11.677 7.293 -15.043 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.391 7.128 -13.864 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -8.926 8.595 -15.308 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -10.269 8.808 -16.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -10.094 10.639 -14.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -11.548 9.800 -14.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.246 9.593 -13.553 1.00 0.00 H new ATOM 24 N ASP A 46 -9.162 2.689 -17.470 1.00 0.00 N ATOM 25 CA ASP A 46 -9.602 1.326 -16.910 1.00 0.00 C ATOM 26 C ASP A 46 -8.369 0.742 -16.176 1.00 0.00 C ATOM 27 O ASP A 46 -7.249 1.090 -16.543 1.00 0.00 O ATOM 28 CB ASP A 46 -9.860 0.334 -18.028 1.00 0.00 C ATOM 29 CG ASP A 46 -10.395 -0.924 -17.339 1.00 0.00 C ATOM 30 OD1 ASP A 46 -11.584 -0.863 -16.963 1.00 0.00 O ATOM 31 OD2 ASP A 46 -9.576 -1.787 -17.177 1.00 0.00 O ATOM 0 H ASP A 46 -8.190 2.804 -17.757 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.492 1.467 -16.297 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.582 0.727 -18.744 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -8.946 0.120 -18.582 1.00 0.00 H new ATOM 36 N GLY A 47 -8.604 0.035 -15.064 1.00 0.00 N ATOM 37 CA GLY A 47 -7.468 -0.468 -14.312 1.00 0.00 C ATOM 38 C GLY A 47 -6.818 0.696 -13.510 1.00 0.00 C ATOM 39 O GLY A 47 -6.030 1.513 -14.013 1.00 0.00 O ATOM 0 H GLY A 47 -9.524 -0.189 -14.686 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -7.789 -1.257 -13.632 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -6.737 -0.909 -14.989 1.00 0.00 H new ATOM 43 N ASP A 48 -7.103 0.678 -12.306 1.00 0.00 N ATOM 44 CA ASP A 48 -6.499 1.792 -11.456 1.00 0.00 C ATOM 45 C ASP A 48 -5.979 1.162 -10.136 1.00 0.00 C ATOM 46 O ASP A 48 -6.278 1.637 -9.077 1.00 0.00 O ATOM 47 CB ASP A 48 -7.586 2.854 -11.124 1.00 0.00 C ATOM 48 CG ASP A 48 -7.987 3.575 -12.405 1.00 0.00 C ATOM 49 OD1 ASP A 48 -7.304 4.562 -12.751 1.00 0.00 O ATOM 50 OD2 ASP A 48 -8.885 3.018 -13.029 1.00 0.00 O ATOM 0 H ASP A 48 -7.696 -0.001 -11.828 1.00 0.00 H new ATOM 0 HA ASP A 48 -5.687 2.277 -11.998 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -8.456 2.374 -10.675 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -7.204 3.568 -10.395 1.00 0.00 H new ATOM 55 N GLN A 49 -5.148 0.189 -10.279 1.00 0.00 N ATOM 56 CA GLN A 49 -4.801 -0.477 -9.023 1.00 0.00 C ATOM 57 C GLN A 49 -3.468 0.083 -8.511 1.00 0.00 C ATOM 58 O GLN A 49 -3.044 -0.253 -7.396 1.00 0.00 O ATOM 59 CB GLN A 49 -4.648 -1.991 -9.230 1.00 0.00 C ATOM 60 CG GLN A 49 -5.572 -2.513 -10.357 1.00 0.00 C ATOM 61 CD GLN A 49 -4.973 -2.225 -11.728 1.00 0.00 C ATOM 62 OE1 GLN A 49 -3.918 -1.636 -11.878 1.00 0.00 O ATOM 63 NE2 GLN A 49 -5.640 -2.705 -12.698 1.00 0.00 N ATOM 0 H GLN A 49 -4.723 -0.154 -11.140 1.00 0.00 H new ATOM 0 HA GLN A 49 -5.600 -0.296 -8.303 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.611 -2.222 -9.474 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -4.880 -2.510 -8.300 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -5.724 -3.586 -10.240 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -6.552 -2.042 -10.277 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.519 -3.191 -12.521 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.296 -2.604 -13.653 1.00 0.00 H new ATOM 72 N CYS A 50 -2.818 0.896 -9.307 1.00 0.00 N ATOM 73 CA CYS A 50 -1.497 1.370 -8.787 1.00 0.00 C ATOM 74 C CYS A 50 -1.329 2.856 -9.062 1.00 0.00 C ATOM 75 O CYS A 50 -0.480 3.287 -9.858 1.00 0.00 O ATOM 76 CB CYS A 50 -0.365 0.635 -9.503 1.00 0.00 C ATOM 77 SG CYS A 50 1.308 0.884 -8.833 1.00 0.00 S ATOM 0 H CYS A 50 -3.113 1.232 -10.224 1.00 0.00 H new ATOM 0 HA CYS A 50 -1.463 1.177 -7.715 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -0.585 -0.432 -9.486 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -0.364 0.943 -10.548 1.00 0.00 H new ATOM 0 HG CYS A 50 1.230 1.173 -7.568 1.00 0.00 H new ATOM 82 N GLU A 51 -2.200 3.610 -8.425 1.00 0.00 N ATOM 83 CA GLU A 51 -2.059 5.036 -8.625 1.00 0.00 C ATOM 84 C GLU A 51 -0.639 5.473 -8.203 1.00 0.00 C ATOM 85 O GLU A 51 0.131 4.682 -7.663 1.00 0.00 O ATOM 86 CB GLU A 51 -3.073 5.784 -7.763 1.00 0.00 C ATOM 87 CG GLU A 51 -3.531 7.084 -8.414 1.00 0.00 C ATOM 88 CD GLU A 51 -4.401 7.875 -7.434 1.00 0.00 C ATOM 89 OE1 GLU A 51 -3.795 8.543 -6.599 1.00 0.00 O ATOM 90 OE2 GLU A 51 -5.625 7.722 -7.568 1.00 0.00 O ATOM 0 H GLU A 51 -2.954 3.296 -7.813 1.00 0.00 H new ATOM 0 HA GLU A 51 -2.229 5.265 -9.677 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.937 5.145 -7.584 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -2.631 6.002 -6.791 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.666 7.678 -8.709 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -4.094 6.868 -9.322 1.00 0.00 H new ATOM 97 N GLY A 52 -0.246 6.682 -8.615 1.00 0.00 N ATOM 98 CA GLY A 52 1.095 7.044 -8.182 1.00 0.00 C ATOM 99 C GLY A 52 1.224 6.992 -6.659 1.00 0.00 C ATOM 100 O GLY A 52 2.335 6.992 -6.108 1.00 0.00 O ATOM 0 H GLY A 52 -0.767 7.353 -9.180 1.00 0.00 H new ATOM 0 HA2 GLY A 52 1.820 6.366 -8.633 1.00 0.00 H new ATOM 0 HA3 GLY A 52 1.334 8.047 -8.535 1.00 0.00 H new ATOM 104 N HIS A 53 0.068 6.897 -5.986 1.00 0.00 N ATOM 105 CA HIS A 53 0.172 6.783 -4.528 1.00 0.00 C ATOM 106 C HIS A 53 -1.253 6.484 -3.923 1.00 0.00 C ATOM 107 O HIS A 53 -2.023 7.408 -3.644 1.00 0.00 O ATOM 108 CB HIS A 53 0.674 8.111 -3.937 1.00 0.00 C ATOM 109 CG HIS A 53 0.839 8.013 -2.434 1.00 0.00 C ATOM 110 ND1 HIS A 53 0.777 9.164 -1.866 1.00 0.00 N ATOM 111 CD2 HIS A 53 1.626 7.084 -1.865 1.00 0.00 C ATOM 112 CE1 HIS A 53 1.573 9.035 -0.799 1.00 0.00 C ATOM 113 NE2 HIS A 53 2.118 7.740 -0.802 1.00 0.00 N ATOM 0 H HIS A 53 -0.871 6.896 -6.384 1.00 0.00 H new ATOM 0 HA HIS A 53 0.866 5.978 -4.286 1.00 0.00 H new ATOM 0 HB2 HIS A 53 1.627 8.378 -4.394 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -0.029 8.908 -4.177 1.00 0.00 H new ATOM 0 HD1 HIS A 53 0.246 9.984 -2.160 1.00 0.00 H new ATOM 0 HD2 HIS A 53 1.815 6.069 -2.182 1.00 0.00 H new ATOM 0 HE1 HIS A 53 1.765 9.798 -0.059 1.00 0.00 H new ATOM 122 N PRO A 54 -1.546 5.188 -3.717 1.00 0.00 N ATOM 123 CA PRO A 54 -2.858 4.800 -3.150 1.00 0.00 C ATOM 124 C PRO A 54 -2.748 4.570 -1.652 1.00 0.00 C ATOM 125 O PRO A 54 -3.642 4.963 -0.890 1.00 0.00 O ATOM 126 CB PRO A 54 -3.227 3.473 -3.795 1.00 0.00 C ATOM 127 CG PRO A 54 -2.021 3.007 -4.641 1.00 0.00 C ATOM 128 CD PRO A 54 -1.012 4.190 -4.669 1.00 0.00 C ATOM 0 HA PRO A 54 -3.594 5.583 -3.334 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -3.468 2.732 -3.033 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -4.112 3.586 -4.421 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -1.564 2.118 -4.206 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.335 2.742 -5.651 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -0.015 3.862 -4.375 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -0.927 4.610 -5.671 1.00 0.00 H new ATOM 136 N CYS A 55 -1.636 3.987 -1.236 1.00 0.00 N ATOM 137 CA CYS A 55 -1.565 3.725 0.236 1.00 0.00 C ATOM 138 C CYS A 55 -0.747 4.838 0.895 1.00 0.00 C ATOM 139 O CYS A 55 0.172 5.421 0.287 1.00 0.00 O ATOM 140 CB CYS A 55 -0.852 2.408 0.471 1.00 0.00 C ATOM 141 SG CYS A 55 -1.661 0.901 -0.170 1.00 0.00 S ATOM 0 H CYS A 55 -0.838 3.703 -1.804 1.00 0.00 H new ATOM 0 HA CYS A 55 -2.571 3.690 0.654 1.00 0.00 H new ATOM 0 HB2 CYS A 55 0.140 2.476 0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -0.711 2.286 1.545 1.00 0.00 H new ATOM 0 HG CYS A 55 -2.592 0.524 0.655 1.00 0.00 H new ATOM 146 N LEU A 56 -1.021 5.045 2.171 1.00 0.00 N ATOM 147 CA LEU A 56 -0.256 6.110 2.813 1.00 0.00 C ATOM 148 C LEU A 56 1.203 5.684 3.076 1.00 0.00 C ATOM 149 O LEU A 56 1.595 4.538 2.848 1.00 0.00 O ATOM 150 CB LEU A 56 -0.884 6.400 4.166 1.00 0.00 C ATOM 151 CG LEU A 56 -2.178 7.178 4.094 1.00 0.00 C ATOM 152 CD1 LEU A 56 -2.814 7.156 5.495 1.00 0.00 C ATOM 153 CD2 LEU A 56 -1.875 8.609 3.705 1.00 0.00 C ATOM 0 H LEU A 56 -1.701 4.545 2.744 1.00 0.00 H new ATOM 0 HA LEU A 56 -0.265 6.977 2.152 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -1.069 5.456 4.678 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -0.171 6.958 4.773 1.00 0.00 H new ATOM 0 HG LEU A 56 -2.853 6.741 3.358 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -3.752 7.710 5.477 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.007 6.125 5.791 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -2.133 7.617 6.211 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -2.804 9.176 3.651 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -1.219 9.058 4.451 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -1.383 8.625 2.732 1.00 0.00 H new ATOM 165 N ASN A 57 1.974 6.632 3.602 1.00 0.00 N ATOM 166 CA ASN A 57 3.371 6.292 4.018 1.00 0.00 C ATOM 167 C ASN A 57 4.043 5.497 2.938 1.00 0.00 C ATOM 168 O ASN A 57 4.677 4.434 3.216 1.00 0.00 O ATOM 169 CB ASN A 57 3.386 5.453 5.315 1.00 0.00 C ATOM 170 CG ASN A 57 2.412 4.285 5.241 1.00 0.00 C ATOM 171 OD1 ASN A 57 1.227 4.559 5.730 1.00 0.00 O flip ATOM 172 ND2 ASN A 57 2.730 3.155 4.790 1.00 0.00 N flip ATOM 0 H ASN A 57 1.693 7.601 3.753 1.00 0.00 H new ATOM 0 HA ASN A 57 3.898 7.230 4.194 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.393 5.076 5.493 1.00 0.00 H new ATOM 0 HB3 ASN A 57 3.129 6.088 6.163 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.668 2.999 4.421 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.050 2.395 4.793 1.00 0.00 H new ATOM 179 N GLN A 58 4.035 6.038 1.697 1.00 0.00 N ATOM 180 CA GLN A 58 4.788 5.388 0.718 1.00 0.00 C ATOM 181 C GLN A 58 4.427 3.825 0.686 1.00 0.00 C ATOM 182 O GLN A 58 5.264 3.025 0.259 1.00 0.00 O ATOM 183 CB GLN A 58 6.314 5.533 0.990 1.00 0.00 C ATOM 184 CG GLN A 58 6.725 6.970 0.939 1.00 0.00 C ATOM 185 CD GLN A 58 8.272 7.082 0.934 1.00 0.00 C ATOM 186 OE1 GLN A 58 8.911 6.911 -0.175 1.00 0.00 O ATOM 187 NE2 GLN A 58 8.770 7.489 2.068 1.00 0.00 N ATOM 0 H GLN A 58 3.532 6.876 1.406 1.00 0.00 H new ATOM 0 HA GLN A 58 4.547 5.852 -0.238 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.556 5.115 1.967 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.876 4.962 0.251 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.316 7.442 0.046 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.317 7.504 1.797 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.166 7.588 2.884 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.764 7.709 2.139 1.00 0.00 H new ATOM 196 N GLY A 59 3.223 3.468 1.131 1.00 0.00 N ATOM 197 CA GLY A 59 2.906 2.069 1.017 1.00 0.00 C ATOM 198 C GLY A 59 2.868 1.705 -0.472 1.00 0.00 C ATOM 199 O GLY A 59 2.375 2.438 -1.338 1.00 0.00 O ATOM 0 H GLY A 59 2.513 4.077 1.538 1.00 0.00 H new ATOM 0 HA2 GLY A 59 3.652 1.467 1.536 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.944 1.858 1.484 1.00 0.00 H new ATOM 203 N HIS A 60 3.578 0.639 -0.739 1.00 0.00 N ATOM 204 CA HIS A 60 3.718 0.276 -2.131 1.00 0.00 C ATOM 205 C HIS A 60 2.457 -0.457 -2.593 1.00 0.00 C ATOM 206 O HIS A 60 1.539 -0.715 -1.793 1.00 0.00 O ATOM 207 CB HIS A 60 4.892 -0.689 -2.255 1.00 0.00 C ATOM 208 CG HIS A 60 6.233 0.092 -2.326 1.00 0.00 C ATOM 209 ND1 HIS A 60 6.441 0.642 -3.454 1.00 0.00 N ATOM 210 CD2 HIS A 60 6.762 0.693 -1.265 1.00 0.00 C ATOM 211 CE1 HIS A 60 7.196 1.703 -3.159 1.00 0.00 C ATOM 212 NE2 HIS A 60 7.360 1.755 -1.806 1.00 0.00 N ATOM 0 H HIS A 60 4.044 0.037 -0.060 1.00 0.00 H new ATOM 0 HA HIS A 60 3.875 1.171 -2.734 1.00 0.00 H new ATOM 0 HB2 HIS A 60 4.904 -1.368 -1.402 1.00 0.00 H new ATOM 0 HB3 HIS A 60 4.774 -1.302 -3.148 1.00 0.00 H new ATOM 0 HD2 HIS A 60 6.719 0.396 -0.227 1.00 0.00 H new ATOM 0 HE1 HIS A 60 7.608 2.402 -3.872 1.00 0.00 H new ATOM 0 HE2 HIS A 60 7.857 2.484 -1.294 1.00 0.00 H new ATOM 221 N CYS A 61 2.404 -0.756 -3.906 1.00 0.00 N ATOM 222 CA CYS A 61 1.200 -1.474 -4.313 1.00 0.00 C ATOM 223 C CYS A 61 1.590 -2.529 -5.311 1.00 0.00 C ATOM 224 O CYS A 61 2.031 -2.200 -6.435 1.00 0.00 O ATOM 225 CB CYS A 61 0.253 -0.525 -5.013 1.00 0.00 C ATOM 226 SG CYS A 61 0.916 0.394 -6.421 1.00 0.00 S ATOM 0 H CYS A 61 3.096 -0.540 -4.624 1.00 0.00 H new ATOM 0 HA CYS A 61 0.725 -1.908 -3.433 1.00 0.00 H new ATOM 0 HB2 CYS A 61 -0.609 -1.097 -5.356 1.00 0.00 H new ATOM 0 HB3 CYS A 61 -0.112 0.194 -4.279 1.00 0.00 H new ATOM 0 HG CYS A 61 0.658 -0.250 -7.520 1.00 0.00 H new ATOM 231 N LYS A 62 1.383 -3.784 -4.952 1.00 0.00 N ATOM 232 CA LYS A 62 1.762 -4.790 -5.942 1.00 0.00 C ATOM 233 C LYS A 62 0.541 -5.052 -6.813 1.00 0.00 C ATOM 234 O LYS A 62 -0.487 -5.482 -6.343 1.00 0.00 O ATOM 235 CB LYS A 62 2.157 -6.099 -5.249 1.00 0.00 C ATOM 236 CG LYS A 62 2.701 -7.178 -6.222 1.00 0.00 C ATOM 237 CD LYS A 62 4.021 -6.706 -6.835 1.00 0.00 C ATOM 238 CE LYS A 62 5.149 -6.682 -5.770 1.00 0.00 C ATOM 239 NZ LYS A 62 5.379 -8.035 -5.219 1.00 0.00 N ATOM 0 H LYS A 62 0.993 -4.117 -4.070 1.00 0.00 H new ATOM 0 HA LYS A 62 2.609 -4.434 -6.529 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.915 -5.887 -4.495 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.289 -6.499 -4.725 1.00 0.00 H new ATOM 0 HG2 LYS A 62 2.852 -8.117 -5.690 1.00 0.00 H new ATOM 0 HG3 LYS A 62 1.972 -7.371 -7.009 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.303 -7.367 -7.654 1.00 0.00 H new ATOM 0 HD3 LYS A 62 3.894 -5.710 -7.259 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.069 -6.305 -6.217 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.881 -5.997 -4.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.315 -8.072 -4.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.646 -8.252 -4.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.337 -8.734 -5.987 1.00 0.00 H new ATOM 253 N ASP A 63 0.705 -4.790 -8.103 1.00 0.00 N ATOM 254 CA ASP A 63 -0.468 -4.958 -8.957 1.00 0.00 C ATOM 255 C ASP A 63 -0.673 -6.435 -9.278 1.00 0.00 C ATOM 256 O ASP A 63 0.257 -7.222 -9.226 1.00 0.00 O ATOM 257 CB ASP A 63 -0.177 -4.200 -10.289 1.00 0.00 C ATOM 258 CG ASP A 63 -1.357 -4.439 -11.249 1.00 0.00 C ATOM 259 OD1 ASP A 63 -2.419 -3.942 -10.957 1.00 0.00 O ATOM 260 OD2 ASP A 63 -1.098 -5.144 -12.256 1.00 0.00 O ATOM 0 H ASP A 63 1.566 -4.484 -8.557 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.358 -4.576 -8.458 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -0.052 -3.134 -10.100 1.00 0.00 H new ATOM 0 HB3 ASP A 63 0.752 -4.556 -10.733 1.00 0.00 H new ATOM 264 N GLY A 64 -1.902 -6.791 -9.633 1.00 0.00 N ATOM 265 CA GLY A 64 -2.038 -8.197 -9.988 1.00 0.00 C ATOM 266 C GLY A 64 -3.478 -8.439 -10.439 1.00 0.00 C ATOM 267 O GLY A 64 -3.784 -8.407 -11.597 1.00 0.00 O ATOM 0 H GLY A 64 -2.734 -6.203 -9.682 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.341 -8.457 -10.785 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.796 -8.830 -9.134 1.00 0.00 H new ATOM 271 N ILE A 65 -4.329 -8.729 -9.424 1.00 0.00 N ATOM 272 CA ILE A 65 -5.720 -8.918 -9.780 1.00 0.00 C ATOM 273 C ILE A 65 -6.362 -7.561 -10.176 1.00 0.00 C ATOM 274 O ILE A 65 -5.670 -6.505 -10.151 1.00 0.00 O ATOM 275 CB ILE A 65 -6.436 -9.475 -8.514 1.00 0.00 C ATOM 276 CG1 ILE A 65 -5.725 -10.745 -7.999 1.00 0.00 C ATOM 277 CG2 ILE A 65 -7.866 -9.813 -8.889 1.00 0.00 C ATOM 278 CD1 ILE A 65 -6.214 -11.053 -6.547 1.00 0.00 C ATOM 0 H ILE A 65 -4.088 -8.827 -8.438 1.00 0.00 H new ATOM 0 HA ILE A 65 -5.812 -9.599 -10.626 1.00 0.00 H new ATOM 0 HB ILE A 65 -6.411 -8.726 -7.723 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -5.940 -11.588 -8.655 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -4.645 -10.601 -8.009 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -8.388 -10.206 -8.016 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -8.372 -8.914 -9.240 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -7.867 -10.563 -9.680 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -5.715 -11.949 -6.178 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -5.976 -10.211 -5.897 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -7.292 -11.214 -6.553 1.00 0.00 H new ATOM 290 N GLY A 66 -7.668 -7.549 -10.463 1.00 0.00 N ATOM 291 CA GLY A 66 -8.269 -6.221 -10.752 1.00 0.00 C ATOM 292 C GLY A 66 -8.073 -5.284 -9.546 1.00 0.00 C ATOM 293 O GLY A 66 -8.258 -4.077 -9.601 1.00 0.00 O ATOM 0 H GLY A 66 -8.290 -8.356 -10.503 1.00 0.00 H new ATOM 0 HA2 GLY A 66 -7.807 -5.788 -11.639 1.00 0.00 H new ATOM 0 HA3 GLY A 66 -9.331 -6.332 -10.968 1.00 0.00 H new ATOM 297 N ASP A 67 -7.674 -5.915 -8.412 1.00 0.00 N ATOM 298 CA ASP A 67 -7.369 -5.035 -7.250 1.00 0.00 C ATOM 299 C ASP A 67 -5.930 -5.300 -6.891 1.00 0.00 C ATOM 300 O ASP A 67 -5.530 -6.472 -6.765 1.00 0.00 O ATOM 301 CB ASP A 67 -8.275 -5.415 -6.053 1.00 0.00 C ATOM 302 CG ASP A 67 -8.353 -6.918 -5.872 1.00 0.00 C ATOM 303 OD1 ASP A 67 -9.209 -7.507 -6.586 1.00 0.00 O ATOM 304 OD2 ASP A 67 -7.598 -7.377 -5.007 1.00 0.00 O ATOM 0 H ASP A 67 -7.563 -6.920 -8.277 1.00 0.00 H new ATOM 0 HA ASP A 67 -7.540 -3.986 -7.489 1.00 0.00 H new ATOM 0 HB2 ASP A 67 -7.888 -4.957 -5.143 1.00 0.00 H new ATOM 0 HB3 ASP A 67 -9.276 -5.014 -6.211 1.00 0.00 H new ATOM 309 N TYR A 68 -5.280 -4.280 -6.474 1.00 0.00 N ATOM 310 CA TYR A 68 -3.878 -4.513 -6.134 1.00 0.00 C ATOM 311 C TYR A 68 -3.794 -5.032 -4.683 1.00 0.00 C ATOM 312 O TYR A 68 -4.776 -5.472 -4.110 1.00 0.00 O ATOM 313 CB TYR A 68 -3.155 -3.153 -6.211 1.00 0.00 C ATOM 314 CG TYR A 68 -3.903 -2.107 -5.311 1.00 0.00 C ATOM 315 CD1 TYR A 68 -5.099 -1.481 -5.777 1.00 0.00 C ATOM 316 CD2 TYR A 68 -3.580 -1.953 -3.948 1.00 0.00 C ATOM 317 CE1 TYR A 68 -5.950 -0.827 -4.910 1.00 0.00 C ATOM 318 CE2 TYR A 68 -4.448 -1.294 -3.085 1.00 0.00 C ATOM 319 CZ TYR A 68 -5.665 -0.731 -3.573 1.00 0.00 C ATOM 320 OH TYR A 68 -6.538 -0.112 -2.725 1.00 0.00 O ATOM 0 H TYR A 68 -5.637 -3.332 -6.356 1.00 0.00 H new ATOM 0 HA TYR A 68 -3.429 -5.239 -6.811 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -2.122 -3.260 -5.880 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -3.125 -2.804 -7.243 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -5.342 -1.520 -6.829 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -2.650 -2.351 -3.570 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -6.857 -0.383 -5.292 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.199 -1.208 -2.038 1.00 0.00 H new ATOM 0 HH TYR A 68 -6.180 -0.135 -1.813 1.00 0.00 H new ATOM 330 N THR A 69 -2.599 -4.919 -4.113 1.00 0.00 N ATOM 331 CA THR A 69 -2.538 -5.183 -2.677 1.00 0.00 C ATOM 332 C THR A 69 -1.594 -4.175 -2.023 1.00 0.00 C ATOM 333 O THR A 69 -0.517 -3.918 -2.496 1.00 0.00 O ATOM 334 CB THR A 69 -1.990 -6.656 -2.426 1.00 0.00 C ATOM 335 OG1 THR A 69 -1.055 -6.808 -3.442 1.00 0.00 O ATOM 336 CG2 THR A 69 -3.136 -7.624 -2.562 1.00 0.00 C ATOM 0 H THR A 69 -1.725 -4.668 -4.574 1.00 0.00 H new ATOM 0 HA THR A 69 -3.535 -5.091 -2.247 1.00 0.00 H new ATOM 0 HB THR A 69 -1.556 -6.830 -1.442 1.00 0.00 H new ATOM 0 HG1 THR A 69 -0.646 -7.697 -3.380 1.00 0.00 H new ATOM 0 HG21 THR A 69 -2.777 -8.639 -2.393 1.00 0.00 H new ATOM 0 HG22 THR A 69 -3.904 -7.384 -1.827 1.00 0.00 H new ATOM 0 HG23 THR A 69 -3.557 -7.551 -3.565 1.00 0.00 H new ATOM 344 N CYS A 70 -2.012 -3.663 -0.894 1.00 0.00 N ATOM 345 CA CYS A 70 -1.115 -2.660 -0.286 1.00 0.00 C ATOM 346 C CYS A 70 0.030 -3.385 0.397 1.00 0.00 C ATOM 347 O CYS A 70 -0.217 -4.336 1.157 1.00 0.00 O ATOM 348 CB CYS A 70 -1.907 -1.916 0.738 1.00 0.00 C ATOM 349 SG CYS A 70 -3.263 -0.883 0.115 1.00 0.00 S ATOM 0 H CYS A 70 -2.877 -3.881 -0.400 1.00 0.00 H new ATOM 0 HA CYS A 70 -0.717 -1.977 -1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -2.323 -2.639 1.440 1.00 0.00 H new ATOM 0 HB3 CYS A 70 -1.225 -1.280 1.302 1.00 0.00 H new ATOM 0 HG CYS A 70 -2.778 0.070 -0.625 1.00 0.00 H new ATOM 354 N THR A 71 1.215 -2.876 0.227 1.00 0.00 N ATOM 355 CA THR A 71 2.304 -3.496 0.959 1.00 0.00 C ATOM 356 C THR A 71 2.934 -2.424 1.857 1.00 0.00 C ATOM 357 O THR A 71 3.363 -1.389 1.358 1.00 0.00 O ATOM 358 CB THR A 71 3.353 -4.007 -0.055 1.00 0.00 C ATOM 359 OG1 THR A 71 2.605 -4.940 -0.855 1.00 0.00 O ATOM 360 CG2 THR A 71 4.504 -4.692 0.682 1.00 0.00 C ATOM 0 H THR A 71 1.455 -2.084 -0.370 1.00 0.00 H new ATOM 0 HA THR A 71 1.948 -4.331 1.562 1.00 0.00 H new ATOM 0 HB THR A 71 3.811 -3.219 -0.653 1.00 0.00 H new ATOM 0 HG1 THR A 71 3.190 -5.325 -1.541 1.00 0.00 H new ATOM 0 HG21 THR A 71 5.238 -5.049 -0.041 1.00 0.00 H new ATOM 0 HG22 THR A 71 4.977 -3.981 1.359 1.00 0.00 H new ATOM 0 HG23 THR A 71 4.119 -5.536 1.254 1.00 0.00 H new ATOM 368 N CYS A 72 2.825 -2.620 3.181 1.00 0.00 N ATOM 369 CA CYS A 72 3.316 -1.523 4.006 1.00 0.00 C ATOM 370 C CYS A 72 4.790 -1.652 4.203 1.00 0.00 C ATOM 371 O CYS A 72 5.316 -2.768 4.397 1.00 0.00 O ATOM 372 CB CYS A 72 2.672 -1.606 5.378 1.00 0.00 C ATOM 373 SG CYS A 72 0.860 -1.867 5.376 1.00 0.00 S ATOM 0 H CYS A 72 2.444 -3.437 3.658 1.00 0.00 H new ATOM 0 HA CYS A 72 3.078 -0.582 3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 72 3.139 -2.420 5.932 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.890 -0.686 5.920 1.00 0.00 H new ATOM 0 HG CYS A 72 0.346 -1.334 4.308 1.00 0.00 H new ATOM 378 N ALA A 73 5.491 -0.538 4.153 1.00 0.00 N ATOM 379 CA ALA A 73 6.896 -0.671 4.395 1.00 0.00 C ATOM 380 C ALA A 73 7.146 -1.134 5.823 1.00 0.00 C ATOM 381 O ALA A 73 6.224 -1.227 6.663 1.00 0.00 O ATOM 382 CB ALA A 73 7.534 0.712 4.275 1.00 0.00 C ATOM 0 H ALA A 73 5.138 0.400 3.961 1.00 0.00 H new ATOM 0 HA ALA A 73 7.308 -1.386 3.683 1.00 0.00 H new ATOM 0 HB1 ALA A 73 8.606 0.635 4.456 1.00 0.00 H new ATOM 0 HB2 ALA A 73 7.362 1.106 3.273 1.00 0.00 H new ATOM 0 HB3 ALA A 73 7.089 1.383 5.010 1.00 0.00 H new ATOM 388 N GLU A 74 8.389 -1.511 6.091 1.00 0.00 N ATOM 389 CA GLU A 74 8.632 -1.967 7.442 1.00 0.00 C ATOM 390 C GLU A 74 8.221 -0.895 8.439 1.00 0.00 C ATOM 391 O GLU A 74 8.677 0.260 8.357 1.00 0.00 O ATOM 392 CB GLU A 74 10.134 -2.202 7.596 1.00 0.00 C ATOM 393 CG GLU A 74 10.453 -2.893 8.922 1.00 0.00 C ATOM 394 CD GLU A 74 11.944 -3.234 9.001 1.00 0.00 C ATOM 395 OE1 GLU A 74 12.288 -4.261 8.387 1.00 0.00 O ATOM 396 OE2 GLU A 74 12.654 -2.399 9.586 1.00 0.00 O ATOM 0 H GLU A 74 9.182 -1.512 5.449 1.00 0.00 H new ATOM 0 HA GLU A 74 8.060 -2.876 7.628 1.00 0.00 H new ATOM 0 HB2 GLU A 74 10.496 -2.812 6.769 1.00 0.00 H new ATOM 0 HB3 GLU A 74 10.661 -1.249 7.543 1.00 0.00 H new ATOM 0 HG2 GLU A 74 10.177 -2.244 9.753 1.00 0.00 H new ATOM 0 HG3 GLU A 74 9.860 -3.802 9.017 1.00 0.00 H new ATOM 403 N GLY A 75 7.283 -1.244 9.298 1.00 0.00 N ATOM 404 CA GLY A 75 6.939 -0.224 10.285 1.00 0.00 C ATOM 405 C GLY A 75 5.681 0.549 9.882 1.00 0.00 C ATOM 406 O GLY A 75 5.405 1.659 10.365 1.00 0.00 O ATOM 0 H GLY A 75 6.784 -2.133 9.343 1.00 0.00 H new ATOM 0 HA2 GLY A 75 6.782 -0.694 11.256 1.00 0.00 H new ATOM 0 HA3 GLY A 75 7.772 0.470 10.398 1.00 0.00 H new ATOM 410 N PHE A 76 4.882 -0.116 9.048 1.00 0.00 N ATOM 411 CA PHE A 76 3.599 0.515 8.776 1.00 0.00 C ATOM 412 C PHE A 76 2.514 -0.542 8.570 1.00 0.00 C ATOM 413 O PHE A 76 2.790 -1.694 8.187 1.00 0.00 O ATOM 414 CB PHE A 76 3.679 1.337 7.511 1.00 0.00 C ATOM 415 CG PHE A 76 4.771 2.357 7.648 1.00 0.00 C ATOM 416 CD1 PHE A 76 4.549 3.492 8.401 1.00 0.00 C ATOM 417 CD2 PHE A 76 6.054 2.113 7.186 1.00 0.00 C ATOM 418 CE1 PHE A 76 5.560 4.394 8.695 1.00 0.00 C ATOM 419 CE2 PHE A 76 7.096 2.993 7.454 1.00 0.00 C ATOM 420 CZ PHE A 76 6.836 4.166 8.178 1.00 0.00 C ATOM 0 H PHE A 76 5.074 -1.006 8.589 1.00 0.00 H new ATOM 0 HA PHE A 76 3.355 1.147 9.630 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.875 0.690 6.656 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.726 1.831 7.324 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.554 3.684 8.774 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.248 1.222 6.607 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.364 5.258 9.313 1.00 0.00 H new ATOM 0 HE2 PHE A 76 8.096 2.776 7.108 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.621 4.891 8.335 1.00 0.00 H new ATOM 430 N GLU A 77 1.281 -0.171 8.936 1.00 0.00 N ATOM 431 CA GLU A 77 0.213 -1.121 8.598 1.00 0.00 C ATOM 432 C GLU A 77 -1.138 -0.372 8.499 1.00 0.00 C ATOM 433 O GLU A 77 -1.144 0.797 8.113 1.00 0.00 O ATOM 434 CB GLU A 77 0.108 -2.173 9.718 1.00 0.00 C ATOM 435 CG GLU A 77 0.760 -1.652 11.095 1.00 0.00 C ATOM 436 CD GLU A 77 1.377 -2.829 11.887 1.00 0.00 C ATOM 437 OE1 GLU A 77 2.199 -3.516 11.268 1.00 0.00 O ATOM 438 OE2 GLU A 77 1.002 -2.972 13.047 1.00 0.00 O ATOM 0 H GLU A 77 1.012 0.688 9.416 1.00 0.00 H new ATOM 0 HA GLU A 77 0.441 -1.598 7.645 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.940 -2.423 9.884 1.00 0.00 H new ATOM 0 HB3 GLU A 77 0.608 -3.089 9.403 1.00 0.00 H new ATOM 0 HG2 GLU A 77 1.528 -0.909 10.881 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -0.001 -1.159 11.700 1.00 0.00 H new ATOM 445 N GLY A 78 -2.243 -1.008 8.865 1.00 0.00 N ATOM 446 CA GLY A 78 -3.511 -0.173 8.793 1.00 0.00 C ATOM 447 C GLY A 78 -4.083 -0.259 7.397 1.00 0.00 C ATOM 448 O GLY A 78 -3.493 -0.858 6.474 1.00 0.00 O ATOM 0 H GLY A 78 -2.328 -1.974 9.181 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.239 -0.532 9.520 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -3.293 0.864 9.046 1.00 0.00 H new ATOM 452 N LYS A 79 -5.311 0.228 7.275 1.00 0.00 N ATOM 453 CA LYS A 79 -5.940 0.082 5.955 1.00 0.00 C ATOM 454 C LYS A 79 -5.015 0.696 4.888 1.00 0.00 C ATOM 455 O LYS A 79 -4.822 0.131 3.811 1.00 0.00 O ATOM 456 CB LYS A 79 -7.258 0.874 5.951 1.00 0.00 C ATOM 457 CG LYS A 79 -8.009 0.787 4.607 1.00 0.00 C ATOM 458 CD LYS A 79 -8.460 -0.643 4.354 1.00 0.00 C ATOM 459 CE LYS A 79 -9.484 -0.656 3.195 1.00 0.00 C ATOM 460 NZ LYS A 79 -9.886 -2.054 2.943 1.00 0.00 N ATOM 0 H LYS A 79 -5.859 0.691 8.000 1.00 0.00 H new ATOM 0 HA LYS A 79 -6.119 -0.972 5.744 1.00 0.00 H new ATOM 0 HB2 LYS A 79 -7.903 0.500 6.746 1.00 0.00 H new ATOM 0 HB3 LYS A 79 -7.048 1.920 6.177 1.00 0.00 H new ATOM 0 HG2 LYS A 79 -8.872 1.452 4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 79 -7.361 1.121 3.797 1.00 0.00 H new ATOM 0 HD2 LYS A 79 -7.603 -1.269 4.105 1.00 0.00 H new ATOM 0 HD3 LYS A 79 -8.908 -1.061 5.256 1.00 0.00 H new ATOM 0 HE2 LYS A 79 -10.354 -0.052 3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 79 -9.046 -0.220 2.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 79 -10.576 -2.082 2.165 1.00 0.00 H new ATOM 0 HZ2 LYS A 79 -9.049 -2.615 2.684 1.00 0.00 H new ATOM 0 HZ3 LYS A 79 -10.317 -2.452 3.802 1.00 0.00 H new ATOM 474 N ASN A 80 -4.381 1.788 5.266 1.00 0.00 N ATOM 475 CA ASN A 80 -3.540 2.426 4.255 1.00 0.00 C ATOM 476 C ASN A 80 -2.062 2.116 4.474 1.00 0.00 C ATOM 477 O ASN A 80 -1.187 2.928 4.127 1.00 0.00 O ATOM 478 CB ASN A 80 -3.684 3.886 4.430 1.00 0.00 C ATOM 479 CG ASN A 80 -4.978 4.377 3.846 1.00 0.00 C ATOM 480 OD1 ASN A 80 -4.964 5.650 3.737 1.00 0.00 O flip ATOM 481 ND2 ASN A 80 -5.753 3.650 3.196 1.00 0.00 N flip ATOM 0 H ASN A 80 -4.418 2.229 6.185 1.00 0.00 H new ATOM 0 HA ASN A 80 -3.845 2.067 3.272 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -3.643 4.134 5.491 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -2.849 4.397 3.951 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -5.726 2.638 3.318 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -6.415 4.067 2.541 1.00 0.00 H new ATOM 488 N CYS A 81 -1.789 0.952 5.038 1.00 0.00 N ATOM 489 CA CYS A 81 -0.416 0.822 5.589 1.00 0.00 C ATOM 490 C CYS A 81 -0.181 2.034 6.470 1.00 0.00 C ATOM 491 O CYS A 81 0.964 2.324 6.834 1.00 0.00 O ATOM 492 CB CYS A 81 0.596 0.797 4.461 1.00 0.00 C ATOM 493 SG CYS A 81 0.430 -0.595 3.288 1.00 0.00 S ATOM 0 H CYS A 81 -2.412 0.150 5.132 1.00 0.00 H new ATOM 0 HA CYS A 81 -0.308 -0.102 6.157 1.00 0.00 H new ATOM 0 HB2 CYS A 81 0.517 1.731 3.904 1.00 0.00 H new ATOM 0 HB3 CYS A 81 1.596 0.768 4.894 1.00 0.00 H new ATOM 0 HG CYS A 81 0.794 -1.699 3.870 1.00 0.00 H new ATOM 498 N GLU A 82 -1.291 2.586 6.962 1.00 0.00 N ATOM 499 CA GLU A 82 -1.142 3.768 7.774 1.00 0.00 C ATOM 500 C GLU A 82 -0.191 3.565 8.960 1.00 0.00 C ATOM 501 O GLU A 82 0.733 4.363 9.158 1.00 0.00 O ATOM 502 CB GLU A 82 -2.519 4.097 8.393 1.00 0.00 C ATOM 503 CG GLU A 82 -2.403 5.144 9.544 1.00 0.00 C ATOM 504 CD GLU A 82 -1.993 6.522 8.986 1.00 0.00 C ATOM 505 OE1 GLU A 82 -0.797 6.667 8.756 1.00 0.00 O ATOM 506 OE2 GLU A 82 -2.887 7.359 8.885 1.00 0.00 O ATOM 0 H GLU A 82 -2.244 2.251 6.819 1.00 0.00 H new ATOM 0 HA GLU A 82 -0.746 4.551 7.127 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -3.183 4.481 7.618 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -2.972 3.183 8.777 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -3.357 5.226 10.066 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -1.668 4.808 10.275 1.00 0.00 H new ATOM 513 N PHE A 83 -0.447 2.574 9.782 1.00 0.00 N ATOM 514 CA PHE A 83 -0.070 2.832 11.092 1.00 0.00 C ATOM 515 C PHE A 83 1.381 2.385 11.378 1.00 0.00 C ATOM 516 O PHE A 83 1.780 1.271 10.923 1.00 0.00 O ATOM 517 CB PHE A 83 -0.973 2.171 12.013 1.00 0.00 C ATOM 518 CG PHE A 83 -1.872 1.347 11.287 1.00 0.00 C ATOM 519 CD1 PHE A 83 -1.219 0.426 10.847 1.00 0.00 C ATOM 520 CD2 PHE A 83 -3.233 1.150 11.551 1.00 0.00 C ATOM 521 CE1 PHE A 83 -1.561 -0.926 11.204 1.00 0.00 C ATOM 522 CE2 PHE A 83 -3.700 -0.076 11.887 1.00 0.00 C ATOM 523 CZ PHE A 83 -2.810 -1.175 11.759 1.00 0.00 C ATOM 0 H PHE A 83 -0.875 1.673 9.570 1.00 0.00 H new ATOM 0 HA PHE A 83 -0.121 3.911 11.235 1.00 0.00 H new ATOM 0 HB2 PHE A 83 -0.407 1.570 12.725 1.00 0.00 H new ATOM 0 HB3 PHE A 83 -1.527 2.912 12.590 1.00 0.00 H new ATOM 0 HD1 PHE A 83 -0.384 0.619 10.190 1.00 0.00 H new ATOM 0 HD2 PHE A 83 -3.917 1.984 11.486 1.00 0.00 H new ATOM 0 HE1 PHE A 83 -0.860 -1.732 11.043 1.00 0.00 H new ATOM 0 HE2 PHE A 83 -4.712 -0.213 12.239 1.00 0.00 H new ATOM 0 HZ PHE A 83 -3.093 -2.166 12.081 1.00 0.00 H new ATOM 533 N SER A 84 2.108 3.192 12.114 1.00 0.00 N ATOM 534 CA SER A 84 3.551 2.860 12.212 1.00 0.00 C ATOM 535 C SER A 84 3.804 1.839 13.355 1.00 0.00 C ATOM 536 O SER A 84 4.683 2.015 14.209 1.00 0.00 O ATOM 537 CB SER A 84 4.303 4.092 12.555 1.00 0.00 C ATOM 538 OG SER A 84 5.716 3.852 12.506 1.00 0.00 O ATOM 0 H SER A 84 1.785 4.016 12.621 1.00 0.00 H new ATOM 0 HA SER A 84 3.871 2.440 11.259 1.00 0.00 H new ATOM 0 HB2 SER A 84 4.040 4.890 11.861 1.00 0.00 H new ATOM 0 HB3 SER A 84 4.021 4.431 13.552 1.00 0.00 H new ATOM 0 HG SER A 84 5.949 3.142 13.140 1.00 0.00 H new ATOM 544 N THR A 85 3.150 0.694 13.240 1.00 0.00 N ATOM 545 CA THR A 85 3.391 -0.316 14.327 1.00 0.00 C ATOM 546 C THR A 85 3.542 0.344 15.703 1.00 0.00 C ATOM 547 O THR A 85 4.162 -0.218 16.638 1.00 0.00 O ATOM 548 CB THR A 85 4.632 -1.115 13.978 1.00 0.00 C ATOM 549 OG1 THR A 85 5.734 -0.292 14.367 1.00 0.00 O ATOM 550 CG2 THR A 85 4.633 -1.334 12.466 1.00 0.00 C ATOM 0 H THR A 85 2.505 0.430 12.495 1.00 0.00 H new ATOM 0 HA THR A 85 2.525 -0.975 14.391 1.00 0.00 H new ATOM 0 HB THR A 85 4.679 -2.086 14.471 1.00 0.00 H new ATOM 0 HG1 THR A 85 5.570 0.631 14.081 1.00 0.00 H new ATOM 0 HG21 THR A 85 5.515 -1.907 12.182 1.00 0.00 H new ATOM 0 HG22 THR A 85 3.736 -1.882 12.177 1.00 0.00 H new ATOM 0 HG23 THR A 85 4.648 -0.369 11.959 1.00 0.00 H new ATOM 558 N ARG A 86 2.888 1.469 15.813 1.00 0.00 N ATOM 559 CA ARG A 86 2.907 2.111 17.105 1.00 0.00 C ATOM 560 C ARG A 86 1.744 3.110 17.177 1.00 0.00 C ATOM 561 O ARG A 86 1.670 3.915 16.254 1.00 0.00 O ATOM 562 CB ARG A 86 4.194 2.912 17.308 1.00 0.00 C ATOM 563 CG ARG A 86 5.419 2.044 17.532 1.00 0.00 C ATOM 564 CD ARG A 86 6.630 2.905 17.887 1.00 0.00 C ATOM 565 NE ARG A 86 6.395 3.621 19.118 1.00 0.00 N ATOM 566 CZ ARG A 86 6.534 3.075 20.327 1.00 0.00 C ATOM 567 NH1 ARG A 86 7.026 1.879 20.442 1.00 0.00 N ATOM 568 NH2 ARG A 86 6.435 3.810 21.408 1.00 0.00 N ATOM 569 OXT ARG A 86 0.984 2.971 18.090 1.00 0.00 O ATOM 0 H ARG A 86 2.364 1.940 15.075 1.00 0.00 H new ATOM 0 HA ARG A 86 2.832 1.335 17.867 1.00 0.00 H new ATOM 0 HB2 ARG A 86 4.361 3.544 16.435 1.00 0.00 H new ATOM 0 HB3 ARG A 86 4.068 3.576 18.163 1.00 0.00 H new ATOM 0 HG2 ARG A 86 5.225 1.332 18.334 1.00 0.00 H new ATOM 0 HG3 ARG A 86 5.629 1.464 16.634 1.00 0.00 H new ATOM 0 HD2 ARG A 86 7.514 2.276 17.988 1.00 0.00 H new ATOM 0 HD3 ARG A 86 6.831 3.611 17.081 1.00 0.00 H new ATOM 0 HE ARG A 86 6.107 4.598 19.060 1.00 0.00 H new ATOM 0 HH11 ARG A 86 7.305 1.360 19.609 1.00 0.00 H new ATOM 0 HH12 ARG A 86 7.134 1.458 21.365 1.00 0.00 H new ATOM 0 HH21 ARG A 86 6.250 4.810 21.330 1.00 0.00 H new ATOM 0 HH22 ARG A 86 6.543 3.382 22.327 1.00 0.00 H new TER 583 ARG A 86 HETATM 584 O OH A 87 1.053 -4.789 -10.775 1.00 0.00 O