USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 249 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 68 TYR OH : rot 30:sc= 0 USER MOD Set 1.2: A 80 ASN : amide:sc= -2.31 K(o=-2.3,f=-7.2!) USER MOD Single : A 49 GLN : amide:sc= -1.1 K(o=-1.1,f=-1.7!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 58:sc= 0.065 USER MOD Single : A 56 GLN : amide:sc= -1.34 K(o=-1.3,f=-4.6!) USER MOD Single : A 57 ASN : amide:sc= -1.15 K(o=-1.1,f=-1.7) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.308) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 66 GLN : amide:sc= -0.116 X(o=-0.12,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0262 USER MOD Single : A 84 HIS : no HD1:sc= -2.12 K(o=-2.1,f=-3.3!) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 49 -1.617 -12.061 -14.128 1.00 0.00 N ATOM 46 CA GLN A 49 -1.813 -10.852 -14.983 1.00 0.00 C ATOM 47 C GLN A 49 -0.567 -9.964 -14.938 1.00 0.00 C ATOM 48 O GLN A 49 -0.648 -8.760 -15.090 1.00 0.00 O ATOM 49 CB GLN A 49 -3.013 -10.128 -14.372 1.00 0.00 C ATOM 50 CG GLN A 49 -4.266 -10.991 -14.530 1.00 0.00 C ATOM 51 CD GLN A 49 -5.508 -10.098 -14.501 1.00 0.00 C ATOM 52 OE1 GLN A 49 -6.415 -10.325 -13.726 1.00 0.00 O ATOM 53 NE2 GLN A 49 -5.587 -9.085 -15.319 1.00 0.00 N ATOM 0 HA GLN A 49 -1.981 -11.107 -16.029 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.830 -9.925 -13.317 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.158 -9.165 -14.862 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.224 -11.543 -15.469 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.316 -11.728 -13.729 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -4.825 -8.894 -15.970 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -6.411 -8.483 -15.308 1.00 0.00 H new ATOM 62 N CYS A 50 0.583 -10.553 -14.732 1.00 0.00 N ATOM 63 CA CYS A 50 1.844 -9.755 -14.675 1.00 0.00 C ATOM 64 C CYS A 50 3.045 -10.661 -14.965 1.00 0.00 C ATOM 65 O CYS A 50 3.957 -10.774 -14.167 1.00 0.00 O ATOM 66 CB CYS A 50 1.903 -9.213 -13.246 1.00 0.00 C ATOM 67 SG CYS A 50 3.346 -8.134 -13.065 1.00 0.00 S ATOM 0 H CYS A 50 0.703 -11.557 -14.600 1.00 0.00 H new ATOM 0 HA CYS A 50 1.867 -8.952 -15.411 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.992 -8.660 -13.018 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.961 -10.038 -12.536 1.00 0.00 H new ATOM 72 N ALA A 51 3.044 -11.312 -16.100 1.00 0.00 N ATOM 73 CA ALA A 51 4.176 -12.220 -16.452 1.00 0.00 C ATOM 74 C ALA A 51 5.268 -11.457 -17.209 1.00 0.00 C ATOM 75 O ALA A 51 6.431 -11.809 -17.151 1.00 0.00 O ATOM 76 CB ALA A 51 3.557 -13.293 -17.348 1.00 0.00 C ATOM 0 H ALA A 51 2.305 -11.253 -16.800 1.00 0.00 H new ATOM 0 HA ALA A 51 4.648 -12.644 -15.566 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.327 -14.002 -17.651 1.00 0.00 H new ATOM 0 HB2 ALA A 51 2.775 -13.818 -16.800 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.127 -12.824 -18.233 1.00 0.00 H new ATOM 82 N SER A 52 4.902 -10.417 -17.918 1.00 0.00 N ATOM 83 CA SER A 52 5.919 -9.634 -18.681 1.00 0.00 C ATOM 84 C SER A 52 5.959 -8.184 -18.187 1.00 0.00 C ATOM 85 O SER A 52 6.856 -7.791 -17.467 1.00 0.00 O ATOM 86 CB SER A 52 5.458 -9.698 -20.138 1.00 0.00 C ATOM 87 OG SER A 52 6.193 -10.706 -20.819 1.00 0.00 O ATOM 0 H SER A 52 3.943 -10.078 -18.000 1.00 0.00 H new ATOM 0 HA SER A 52 6.925 -10.034 -18.556 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.391 -9.916 -20.185 1.00 0.00 H new ATOM 0 HB3 SER A 52 5.608 -8.733 -20.622 1.00 0.00 H new ATOM 0 HG SER A 52 5.899 -10.751 -21.753 1.00 0.00 H new ATOM 93 N SER A 53 4.989 -7.385 -18.570 1.00 0.00 N ATOM 94 CA SER A 53 4.958 -5.960 -18.128 1.00 0.00 C ATOM 95 C SER A 53 3.658 -5.287 -18.603 1.00 0.00 C ATOM 96 O SER A 53 3.662 -4.571 -19.586 1.00 0.00 O ATOM 97 CB SER A 53 6.173 -5.296 -18.780 1.00 0.00 C ATOM 98 OG SER A 53 6.277 -5.727 -20.131 1.00 0.00 O ATOM 0 H SER A 53 4.215 -7.664 -19.173 1.00 0.00 H new ATOM 0 HA SER A 53 4.990 -5.872 -17.042 1.00 0.00 H new ATOM 0 HB2 SER A 53 6.074 -4.211 -18.739 1.00 0.00 H new ATOM 0 HB3 SER A 53 7.080 -5.554 -18.233 1.00 0.00 H new ATOM 0 HG SER A 53 5.453 -5.500 -20.611 1.00 0.00 H new ATOM 104 N PRO A 54 2.579 -5.530 -17.890 1.00 0.00 N ATOM 105 CA PRO A 54 1.278 -4.923 -18.268 1.00 0.00 C ATOM 106 C PRO A 54 1.269 -3.429 -17.931 1.00 0.00 C ATOM 107 O PRO A 54 0.597 -2.644 -18.572 1.00 0.00 O ATOM 108 CB PRO A 54 0.265 -5.676 -17.410 1.00 0.00 C ATOM 109 CG PRO A 54 1.041 -6.165 -16.230 1.00 0.00 C ATOM 110 CD PRO A 54 2.460 -6.376 -16.690 1.00 0.00 C ATOM 0 HA PRO A 54 1.065 -4.998 -19.334 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.552 -5.024 -17.102 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.179 -6.505 -17.961 1.00 0.00 H new ATOM 0 HG2 PRO A 54 1.003 -5.440 -15.417 1.00 0.00 H new ATOM 0 HG3 PRO A 54 0.617 -7.094 -15.849 1.00 0.00 H new ATOM 0 HD2 PRO A 54 3.176 -6.082 -15.922 1.00 0.00 H new ATOM 0 HD3 PRO A 54 2.653 -7.424 -16.920 1.00 0.00 H new ATOM 118 N CYS A 55 2.011 -3.035 -16.928 1.00 0.00 N ATOM 119 CA CYS A 55 2.053 -1.590 -16.538 1.00 0.00 C ATOM 120 C CYS A 55 2.690 -0.766 -17.662 1.00 0.00 C ATOM 121 O CYS A 55 3.195 -1.309 -18.627 1.00 0.00 O ATOM 122 CB CYS A 55 2.922 -1.526 -15.275 1.00 0.00 C ATOM 123 SG CYS A 55 2.222 -2.579 -13.974 1.00 0.00 S ATOM 0 H CYS A 55 2.592 -3.652 -16.360 1.00 0.00 H new ATOM 0 HA CYS A 55 1.056 -1.187 -16.359 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.937 -1.849 -15.507 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.988 -0.497 -14.923 1.00 0.00 H new ATOM 128 N GLN A 56 2.669 0.539 -17.545 1.00 0.00 N ATOM 129 CA GLN A 56 3.276 1.400 -18.606 1.00 0.00 C ATOM 130 C GLN A 56 4.300 2.361 -17.993 1.00 0.00 C ATOM 131 O GLN A 56 4.501 2.387 -16.795 1.00 0.00 O ATOM 132 CB GLN A 56 2.103 2.181 -19.206 1.00 0.00 C ATOM 133 CG GLN A 56 1.667 1.529 -20.522 1.00 0.00 C ATOM 134 CD GLN A 56 0.486 0.592 -20.265 1.00 0.00 C ATOM 135 OE1 GLN A 56 -0.323 0.841 -19.393 1.00 0.00 O ATOM 136 NE2 GLN A 56 0.352 -0.483 -20.991 1.00 0.00 N ATOM 0 H GLN A 56 2.258 1.045 -16.761 1.00 0.00 H new ATOM 0 HA GLN A 56 3.803 0.812 -19.358 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.269 2.199 -18.504 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.395 3.216 -19.381 1.00 0.00 H new ATOM 0 HG2 GLN A 56 1.385 2.296 -21.243 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.498 0.973 -20.956 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.031 -0.692 -21.723 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -0.432 -1.115 -20.827 1.00 0.00 H new ATOM 145 N ASN A 57 4.949 3.153 -18.815 1.00 0.00 N ATOM 146 CA ASN A 57 5.970 4.127 -18.303 1.00 0.00 C ATOM 147 C ASN A 57 7.014 3.418 -17.431 1.00 0.00 C ATOM 148 O ASN A 57 7.579 4.004 -16.527 1.00 0.00 O ATOM 149 CB ASN A 57 5.184 5.149 -17.478 1.00 0.00 C ATOM 150 CG ASN A 57 4.472 6.125 -18.418 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.017 6.517 -19.431 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.269 6.536 -18.123 1.00 0.00 N ATOM 0 H ASN A 57 4.815 3.167 -19.826 1.00 0.00 H new ATOM 0 HA ASN A 57 6.517 4.599 -19.119 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.456 4.640 -16.846 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.857 5.692 -16.815 1.00 0.00 H new ATOM 0 HD21 ASN A 57 2.786 7.186 -18.743 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.812 6.207 -17.273 1.00 0.00 H new ATOM 159 N GLY A 58 7.270 2.163 -17.700 1.00 0.00 N ATOM 160 CA GLY A 58 8.276 1.407 -16.896 1.00 0.00 C ATOM 161 C GLY A 58 7.825 1.338 -15.435 1.00 0.00 C ATOM 162 O GLY A 58 8.637 1.262 -14.532 1.00 0.00 O ATOM 0 H GLY A 58 6.824 1.628 -18.445 1.00 0.00 H new ATOM 0 HA2 GLY A 58 8.394 0.401 -17.298 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.249 1.894 -16.963 1.00 0.00 H new ATOM 166 N GLY A 59 6.538 1.361 -15.198 1.00 0.00 N ATOM 167 CA GLY A 59 6.028 1.296 -13.797 1.00 0.00 C ATOM 168 C GLY A 59 6.360 -0.073 -13.200 1.00 0.00 C ATOM 169 O GLY A 59 6.798 -0.970 -13.895 1.00 0.00 O ATOM 0 H GLY A 59 5.817 1.422 -15.917 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.479 2.086 -13.197 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.951 1.460 -13.782 1.00 0.00 H new ATOM 173 N SER A 60 6.153 -0.238 -11.918 1.00 0.00 N ATOM 174 CA SER A 60 6.452 -1.549 -11.269 1.00 0.00 C ATOM 175 C SER A 60 5.185 -2.404 -11.202 1.00 0.00 C ATOM 176 O SER A 60 4.204 -2.028 -10.588 1.00 0.00 O ATOM 177 CB SER A 60 6.944 -1.194 -9.866 1.00 0.00 C ATOM 178 OG SER A 60 8.308 -0.801 -9.934 1.00 0.00 O ATOM 0 H SER A 60 5.789 0.481 -11.292 1.00 0.00 H new ATOM 0 HA SER A 60 7.193 -2.127 -11.821 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.341 -0.387 -9.450 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.833 -2.051 -9.201 1.00 0.00 H new ATOM 0 HG SER A 60 8.627 -0.571 -9.037 1.00 0.00 H new ATOM 183 N CYS A 61 5.200 -3.548 -11.837 1.00 0.00 N ATOM 184 CA CYS A 61 3.999 -4.435 -11.825 1.00 0.00 C ATOM 185 C CYS A 61 4.059 -5.402 -10.639 1.00 0.00 C ATOM 186 O CYS A 61 5.100 -5.948 -10.322 1.00 0.00 O ATOM 187 CB CYS A 61 4.066 -5.201 -13.149 1.00 0.00 C ATOM 188 SG CYS A 61 2.612 -6.269 -13.314 1.00 0.00 S ATOM 0 H CYS A 61 5.996 -3.907 -12.365 1.00 0.00 H new ATOM 0 HA CYS A 61 3.071 -3.873 -11.722 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.111 -4.501 -13.983 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.975 -5.801 -13.187 1.00 0.00 H new ATOM 193 N LYS A 62 2.945 -5.619 -9.989 1.00 0.00 N ATOM 194 CA LYS A 62 2.915 -6.553 -8.826 1.00 0.00 C ATOM 195 C LYS A 62 1.795 -7.580 -9.016 1.00 0.00 C ATOM 196 O LYS A 62 0.640 -7.227 -9.180 1.00 0.00 O ATOM 197 CB LYS A 62 2.639 -5.664 -7.605 1.00 0.00 C ATOM 198 CG LYS A 62 3.847 -5.682 -6.664 1.00 0.00 C ATOM 199 CD LYS A 62 3.393 -5.347 -5.242 1.00 0.00 C ATOM 200 CE LYS A 62 4.243 -6.128 -4.237 1.00 0.00 C ATOM 201 NZ LYS A 62 5.616 -5.571 -4.381 1.00 0.00 N ATOM 0 H LYS A 62 2.050 -5.186 -10.216 1.00 0.00 H new ATOM 0 HA LYS A 62 3.845 -7.111 -8.713 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.433 -4.643 -7.927 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.752 -6.018 -7.079 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.322 -6.663 -6.684 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.592 -4.960 -6.998 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.489 -4.276 -5.061 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.340 -5.598 -5.116 1.00 0.00 H new ATOM 0 HE2 LYS A 62 3.870 -6.001 -3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.226 -7.197 -4.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.176 -5.805 -3.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 6.070 -5.980 -5.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.562 -4.538 -4.485 1.00 0.00 H new ATOM 215 N ASP A 63 2.130 -8.845 -8.999 1.00 0.00 N ATOM 216 CA ASP A 63 1.091 -9.904 -9.182 1.00 0.00 C ATOM 217 C ASP A 63 0.329 -10.128 -7.873 1.00 0.00 C ATOM 218 O ASP A 63 0.733 -10.916 -7.038 1.00 0.00 O ATOM 219 CB ASP A 63 1.870 -11.163 -9.570 1.00 0.00 C ATOM 220 CG ASP A 63 0.888 -12.287 -9.906 1.00 0.00 C ATOM 221 OD1 ASP A 63 0.248 -12.781 -8.992 1.00 0.00 O ATOM 222 OD2 ASP A 63 0.793 -12.635 -11.072 1.00 0.00 O ATOM 0 H ASP A 63 3.080 -9.191 -8.866 1.00 0.00 H new ATOM 0 HA ASP A 63 0.354 -9.632 -9.937 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.511 -10.957 -10.427 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.521 -11.467 -8.751 1.00 0.00 H new ATOM 227 N GLN A 64 -0.770 -9.441 -7.691 1.00 0.00 N ATOM 228 CA GLN A 64 -1.568 -9.608 -6.440 1.00 0.00 C ATOM 229 C GLN A 64 -2.608 -10.717 -6.620 1.00 0.00 C ATOM 230 O GLN A 64 -2.577 -11.455 -7.587 1.00 0.00 O ATOM 231 CB GLN A 64 -2.253 -8.257 -6.225 1.00 0.00 C ATOM 232 CG GLN A 64 -1.262 -7.277 -5.594 1.00 0.00 C ATOM 233 CD GLN A 64 -2.020 -6.275 -4.721 1.00 0.00 C ATOM 234 OE1 GLN A 64 -3.142 -5.916 -5.023 1.00 0.00 O ATOM 235 NE2 GLN A 64 -1.453 -5.805 -3.644 1.00 0.00 N ATOM 0 H GLN A 64 -1.150 -8.769 -8.358 1.00 0.00 H new ATOM 0 HA GLN A 64 -0.949 -9.891 -5.589 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.613 -7.865 -7.176 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.123 -8.377 -5.579 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.531 -7.819 -4.993 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -0.708 -6.752 -6.372 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -0.512 -6.106 -3.390 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -1.951 -5.137 -3.056 1.00 0.00 H new ATOM 244 N LEU A 65 -3.525 -10.837 -5.696 1.00 0.00 N ATOM 245 CA LEU A 65 -4.573 -11.899 -5.806 1.00 0.00 C ATOM 246 C LEU A 65 -5.558 -11.554 -6.927 1.00 0.00 C ATOM 247 O LEU A 65 -5.848 -10.401 -7.172 1.00 0.00 O ATOM 248 CB LEU A 65 -5.284 -11.907 -4.452 1.00 0.00 C ATOM 249 CG LEU A 65 -5.900 -13.285 -4.207 1.00 0.00 C ATOM 250 CD1 LEU A 65 -4.909 -14.160 -3.438 1.00 0.00 C ATOM 251 CD2 LEU A 65 -7.184 -13.130 -3.389 1.00 0.00 C ATOM 0 H LEU A 65 -3.595 -10.245 -4.868 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.146 -12.873 -6.044 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.578 -11.666 -3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.060 -11.141 -4.432 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.131 -13.754 -5.163 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.349 -15.142 -3.264 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.994 -14.271 -4.020 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -4.677 -13.692 -2.481 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -7.624 -14.112 -3.214 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -6.952 -12.660 -2.433 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -7.892 -12.508 -3.937 1.00 0.00 H new ATOM 263 N GLN A 66 -6.074 -12.553 -7.602 1.00 0.00 N ATOM 264 CA GLN A 66 -7.050 -12.316 -8.717 1.00 0.00 C ATOM 265 C GLN A 66 -6.443 -11.390 -9.787 1.00 0.00 C ATOM 266 O GLN A 66 -5.891 -11.854 -10.766 1.00 0.00 O ATOM 267 CB GLN A 66 -8.289 -11.685 -8.066 1.00 0.00 C ATOM 268 CG GLN A 66 -9.228 -12.790 -7.578 1.00 0.00 C ATOM 269 CD GLN A 66 -10.638 -12.224 -7.407 1.00 0.00 C ATOM 270 OE1 GLN A 66 -11.608 -12.860 -7.770 1.00 0.00 O ATOM 271 NE2 GLN A 66 -10.794 -11.047 -6.866 1.00 0.00 N ATOM 0 H GLN A 66 -5.859 -13.535 -7.427 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.308 -13.243 -9.229 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.991 -11.051 -7.231 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.804 -11.046 -8.783 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -9.240 -13.613 -8.292 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -8.870 -13.194 -6.631 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -9.980 -10.514 -6.562 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.730 -10.660 -6.748 1.00 0.00 H new ATOM 280 N SER A 67 -6.541 -10.091 -9.615 1.00 0.00 N ATOM 281 CA SER A 67 -5.970 -9.151 -10.626 1.00 0.00 C ATOM 282 C SER A 67 -4.544 -8.755 -10.233 1.00 0.00 C ATOM 283 O SER A 67 -3.879 -9.456 -9.494 1.00 0.00 O ATOM 284 CB SER A 67 -6.895 -7.934 -10.597 1.00 0.00 C ATOM 285 OG SER A 67 -6.645 -7.182 -9.417 1.00 0.00 O ATOM 0 H SER A 67 -6.993 -9.644 -8.817 1.00 0.00 H new ATOM 0 HA SER A 67 -5.912 -9.595 -11.620 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.728 -7.315 -11.479 1.00 0.00 H new ATOM 0 HB3 SER A 67 -7.937 -8.254 -10.624 1.00 0.00 H new ATOM 0 HG SER A 67 -7.235 -6.400 -9.396 1.00 0.00 H new ATOM 291 N TYR A 68 -4.072 -7.635 -10.723 1.00 0.00 N ATOM 292 CA TYR A 68 -2.688 -7.185 -10.382 1.00 0.00 C ATOM 293 C TYR A 68 -2.700 -5.714 -9.963 1.00 0.00 C ATOM 294 O TYR A 68 -3.747 -5.123 -9.776 1.00 0.00 O ATOM 295 CB TYR A 68 -1.867 -7.388 -11.662 1.00 0.00 C ATOM 296 CG TYR A 68 -2.456 -6.576 -12.796 1.00 0.00 C ATOM 297 CD1 TYR A 68 -3.521 -7.088 -13.545 1.00 0.00 C ATOM 298 CD2 TYR A 68 -1.933 -5.311 -13.094 1.00 0.00 C ATOM 299 CE1 TYR A 68 -4.065 -6.336 -14.594 1.00 0.00 C ATOM 300 CE2 TYR A 68 -2.477 -4.559 -14.143 1.00 0.00 C ATOM 301 CZ TYR A 68 -3.542 -5.072 -14.893 1.00 0.00 C ATOM 302 OH TYR A 68 -4.077 -4.331 -15.927 1.00 0.00 O ATOM 0 H TYR A 68 -4.587 -7.012 -11.345 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.266 -7.744 -9.547 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.833 -7.090 -11.490 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.854 -8.444 -11.930 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.924 -8.063 -13.314 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -1.111 -4.916 -12.515 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -4.887 -6.731 -15.172 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.075 -3.583 -14.373 1.00 0.00 H new ATOM 0 HH TYR A 68 -5.027 -4.549 -16.028 1.00 0.00 H new ATOM 312 N ILE A 69 -1.542 -5.124 -9.806 1.00 0.00 N ATOM 313 CA ILE A 69 -1.483 -3.694 -9.388 1.00 0.00 C ATOM 314 C ILE A 69 -0.246 -3.006 -9.979 1.00 0.00 C ATOM 315 O ILE A 69 0.874 -3.427 -9.757 1.00 0.00 O ATOM 316 CB ILE A 69 -1.417 -3.749 -7.858 1.00 0.00 C ATOM 317 CG1 ILE A 69 -1.430 -2.327 -7.290 1.00 0.00 C ATOM 318 CG2 ILE A 69 -0.141 -4.469 -7.411 1.00 0.00 C ATOM 319 CD1 ILE A 69 -2.244 -2.307 -5.995 1.00 0.00 C ATOM 0 H ILE A 69 -0.637 -5.572 -9.949 1.00 0.00 H new ATOM 0 HA ILE A 69 -2.338 -3.117 -9.739 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.283 -4.297 -7.486 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.411 -1.991 -7.098 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.862 -1.637 -8.015 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -0.104 -4.502 -6.322 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.139 -5.485 -7.805 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.730 -3.933 -7.787 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -2.255 -1.296 -5.588 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -3.265 -2.626 -6.202 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.792 -2.985 -5.271 1.00 0.00 H new ATOM 331 N CYS A 70 -0.446 -1.950 -10.726 1.00 0.00 N ATOM 332 CA CYS A 70 0.710 -1.224 -11.335 1.00 0.00 C ATOM 333 C CYS A 70 1.115 -0.039 -10.456 1.00 0.00 C ATOM 334 O CYS A 70 0.327 0.853 -10.202 1.00 0.00 O ATOM 335 CB CYS A 70 0.202 -0.728 -12.691 1.00 0.00 C ATOM 336 SG CYS A 70 0.267 -2.073 -13.900 1.00 0.00 S ATOM 0 H CYS A 70 -1.363 -1.558 -10.941 1.00 0.00 H new ATOM 0 HA CYS A 70 1.587 -1.863 -11.435 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.820 -0.362 -12.595 1.00 0.00 H new ATOM 0 HB3 CYS A 70 0.809 0.110 -13.033 1.00 0.00 H new ATOM 341 N PHE A 71 2.342 -0.019 -10.000 1.00 0.00 N ATOM 342 CA PHE A 71 2.810 1.113 -9.147 1.00 0.00 C ATOM 343 C PHE A 71 3.392 2.215 -10.034 1.00 0.00 C ATOM 344 O PHE A 71 4.467 2.075 -10.587 1.00 0.00 O ATOM 345 CB PHE A 71 3.893 0.513 -8.248 1.00 0.00 C ATOM 346 CG PHE A 71 3.244 -0.221 -7.100 1.00 0.00 C ATOM 347 CD1 PHE A 71 2.902 0.469 -5.931 1.00 0.00 C ATOM 348 CD2 PHE A 71 2.985 -1.593 -7.204 1.00 0.00 C ATOM 349 CE1 PHE A 71 2.301 -0.213 -4.866 1.00 0.00 C ATOM 350 CE2 PHE A 71 2.383 -2.275 -6.139 1.00 0.00 C ATOM 351 CZ PHE A 71 2.041 -1.585 -4.970 1.00 0.00 C ATOM 0 H PHE A 71 3.040 -0.740 -10.183 1.00 0.00 H new ATOM 0 HA PHE A 71 2.006 1.559 -8.562 1.00 0.00 H new ATOM 0 HB2 PHE A 71 4.520 -0.169 -8.822 1.00 0.00 H new ATOM 0 HB3 PHE A 71 4.543 1.301 -7.869 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.102 1.527 -5.851 1.00 0.00 H new ATOM 0 HD2 PHE A 71 3.249 -2.126 -8.106 1.00 0.00 H new ATOM 0 HE1 PHE A 71 2.038 0.319 -3.964 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.183 -3.333 -6.220 1.00 0.00 H new ATOM 0 HZ PHE A 71 1.577 -2.111 -4.149 1.00 0.00 H new ATOM 361 N CYS A 72 2.677 3.301 -10.188 1.00 0.00 N ATOM 362 CA CYS A 72 3.172 4.413 -11.057 1.00 0.00 C ATOM 363 C CYS A 72 4.246 5.224 -10.331 1.00 0.00 C ATOM 364 O CYS A 72 4.401 5.133 -9.128 1.00 0.00 O ATOM 365 CB CYS A 72 1.948 5.296 -11.348 1.00 0.00 C ATOM 366 SG CYS A 72 0.549 4.324 -12.002 1.00 0.00 S ATOM 0 H CYS A 72 1.771 3.466 -9.749 1.00 0.00 H new ATOM 0 HA CYS A 72 3.621 4.031 -11.974 1.00 0.00 H new ATOM 0 HB2 CYS A 72 1.641 5.804 -10.434 1.00 0.00 H new ATOM 0 HB3 CYS A 72 2.220 6.069 -12.066 1.00 0.00 H new ATOM 371 N LEU A 73 4.980 6.024 -11.060 1.00 0.00 N ATOM 372 CA LEU A 73 6.045 6.861 -10.431 1.00 0.00 C ATOM 373 C LEU A 73 5.408 8.078 -9.744 1.00 0.00 C ATOM 374 O LEU A 73 4.236 8.338 -9.933 1.00 0.00 O ATOM 375 CB LEU A 73 6.935 7.306 -11.596 1.00 0.00 C ATOM 376 CG LEU A 73 8.039 6.272 -11.826 1.00 0.00 C ATOM 377 CD1 LEU A 73 8.716 6.538 -13.172 1.00 0.00 C ATOM 378 CD2 LEU A 73 9.078 6.374 -10.706 1.00 0.00 C ATOM 0 H LEU A 73 4.887 6.134 -12.070 1.00 0.00 H new ATOM 0 HA LEU A 73 6.611 6.321 -9.672 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.337 7.421 -12.500 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.375 8.280 -11.379 1.00 0.00 H new ATOM 0 HG LEU A 73 7.603 5.273 -11.828 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.502 5.801 -13.336 1.00 0.00 H new ATOM 0 HD12 LEU A 73 7.978 6.465 -13.971 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.150 7.538 -13.170 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.864 5.637 -10.871 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.513 7.374 -10.703 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.598 6.184 -9.746 1.00 0.00 H new ATOM 390 N PRO A 74 6.192 8.799 -8.969 1.00 0.00 N ATOM 391 CA PRO A 74 5.656 9.996 -8.272 1.00 0.00 C ATOM 392 C PRO A 74 5.265 11.076 -9.288 1.00 0.00 C ATOM 393 O PRO A 74 4.474 11.954 -8.995 1.00 0.00 O ATOM 394 CB PRO A 74 6.816 10.450 -7.387 1.00 0.00 C ATOM 395 CG PRO A 74 8.035 9.901 -8.051 1.00 0.00 C ATOM 396 CD PRO A 74 7.621 8.594 -8.672 1.00 0.00 C ATOM 0 HA PRO A 74 4.754 9.792 -7.696 1.00 0.00 H new ATOM 0 HB2 PRO A 74 6.859 11.537 -7.316 1.00 0.00 H new ATOM 0 HB3 PRO A 74 6.712 10.069 -6.371 1.00 0.00 H new ATOM 0 HG2 PRO A 74 8.410 10.590 -8.808 1.00 0.00 H new ATOM 0 HG3 PRO A 74 8.838 9.752 -7.329 1.00 0.00 H new ATOM 0 HD2 PRO A 74 8.193 8.378 -9.575 1.00 0.00 H new ATOM 0 HD3 PRO A 74 7.774 7.758 -7.990 1.00 0.00 H new ATOM 404 N ALA A 75 5.804 11.012 -10.482 1.00 0.00 N ATOM 405 CA ALA A 75 5.455 12.024 -11.522 1.00 0.00 C ATOM 406 C ALA A 75 4.628 11.369 -12.633 1.00 0.00 C ATOM 407 O ALA A 75 4.646 11.805 -13.768 1.00 0.00 O ATOM 408 CB ALA A 75 6.798 12.512 -12.067 1.00 0.00 C ATOM 0 H ALA A 75 6.472 10.300 -10.779 1.00 0.00 H new ATOM 0 HA ALA A 75 4.859 12.844 -11.121 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.626 13.261 -12.840 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.381 12.952 -11.258 1.00 0.00 H new ATOM 0 HB3 ALA A 75 7.345 11.671 -12.493 1.00 0.00 H new ATOM 414 N PHE A 76 3.904 10.323 -12.312 1.00 0.00 N ATOM 415 CA PHE A 76 3.074 9.633 -13.346 1.00 0.00 C ATOM 416 C PHE A 76 1.709 9.248 -12.771 1.00 0.00 C ATOM 417 O PHE A 76 1.531 9.161 -11.571 1.00 0.00 O ATOM 418 CB PHE A 76 3.864 8.378 -13.718 1.00 0.00 C ATOM 419 CG PHE A 76 4.948 8.738 -14.701 1.00 0.00 C ATOM 420 CD1 PHE A 76 6.193 9.182 -14.242 1.00 0.00 C ATOM 421 CD2 PHE A 76 4.707 8.626 -16.075 1.00 0.00 C ATOM 422 CE1 PHE A 76 7.198 9.516 -15.159 1.00 0.00 C ATOM 423 CE2 PHE A 76 5.711 8.960 -16.991 1.00 0.00 C ATOM 424 CZ PHE A 76 6.956 9.405 -16.533 1.00 0.00 C ATOM 0 H PHE A 76 3.853 9.918 -11.377 1.00 0.00 H new ATOM 0 HA PHE A 76 2.886 10.272 -14.209 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.302 7.933 -12.824 1.00 0.00 H new ATOM 0 HB3 PHE A 76 3.198 7.632 -14.152 1.00 0.00 H new ATOM 0 HD1 PHE A 76 6.379 9.267 -13.182 1.00 0.00 H new ATOM 0 HD2 PHE A 76 3.746 8.282 -16.428 1.00 0.00 H new ATOM 0 HE1 PHE A 76 8.159 9.859 -14.806 1.00 0.00 H new ATOM 0 HE2 PHE A 76 5.525 8.874 -18.051 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.731 9.663 -17.240 1.00 0.00 H new ATOM 434 N GLU A 77 0.748 9.013 -13.628 1.00 0.00 N ATOM 435 CA GLU A 77 -0.612 8.624 -13.152 1.00 0.00 C ATOM 436 C GLU A 77 -1.296 7.727 -14.191 1.00 0.00 C ATOM 437 O GLU A 77 -0.676 7.276 -15.137 1.00 0.00 O ATOM 438 CB GLU A 77 -1.371 9.946 -12.981 1.00 0.00 C ATOM 439 CG GLU A 77 -1.451 10.684 -14.320 1.00 0.00 C ATOM 440 CD GLU A 77 -1.874 12.136 -14.082 1.00 0.00 C ATOM 441 OE1 GLU A 77 -2.653 12.365 -13.172 1.00 0.00 O ATOM 442 OE2 GLU A 77 -1.409 12.994 -14.815 1.00 0.00 O ATOM 0 H GLU A 77 0.848 9.074 -14.641 1.00 0.00 H new ATOM 0 HA GLU A 77 -0.581 8.058 -12.221 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -2.375 9.752 -12.604 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -0.868 10.570 -12.242 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -0.484 10.654 -14.822 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.166 10.189 -14.977 1.00 0.00 H new ATOM 449 N GLY A 78 -2.566 7.469 -14.018 1.00 0.00 N ATOM 450 CA GLY A 78 -3.300 6.605 -14.988 1.00 0.00 C ATOM 451 C GLY A 78 -3.592 5.247 -14.346 1.00 0.00 C ATOM 452 O GLY A 78 -2.867 4.793 -13.480 1.00 0.00 O ATOM 0 H GLY A 78 -3.128 7.821 -13.243 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.232 7.086 -15.286 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.707 6.471 -15.893 1.00 0.00 H new ATOM 456 N ARG A 79 -4.651 4.600 -14.761 1.00 0.00 N ATOM 457 CA ARG A 79 -5.000 3.267 -14.177 1.00 0.00 C ATOM 458 C ARG A 79 -3.868 2.262 -14.420 1.00 0.00 C ATOM 459 O ARG A 79 -3.699 1.316 -13.674 1.00 0.00 O ATOM 460 CB ARG A 79 -6.282 2.826 -14.895 1.00 0.00 C ATOM 461 CG ARG A 79 -6.041 2.746 -16.406 1.00 0.00 C ATOM 462 CD ARG A 79 -7.207 2.013 -17.072 1.00 0.00 C ATOM 463 NE ARG A 79 -6.624 1.396 -18.302 1.00 0.00 N ATOM 464 CZ ARG A 79 -7.116 0.284 -18.811 1.00 0.00 C ATOM 465 NH1 ARG A 79 -8.259 -0.210 -18.396 1.00 0.00 N ATOM 466 NH2 ARG A 79 -6.459 -0.331 -19.755 1.00 0.00 N ATOM 0 H ARG A 79 -5.291 4.937 -15.480 1.00 0.00 H new ATOM 0 HA ARG A 79 -5.144 3.322 -13.098 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.603 1.855 -14.519 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -7.086 3.531 -14.684 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.943 3.748 -16.823 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -5.106 2.223 -16.608 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.626 1.255 -16.411 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -8.015 2.701 -17.321 1.00 0.00 H new ATOM 0 HE ARG A 79 -5.829 1.845 -18.757 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -8.786 0.268 -17.665 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -8.620 -1.072 -18.804 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -5.574 0.049 -20.092 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -6.830 -1.192 -20.157 1.00 0.00 H new ATOM 480 N ASN A 80 -3.093 2.460 -15.458 1.00 0.00 N ATOM 481 CA ASN A 80 -1.972 1.519 -15.755 1.00 0.00 C ATOM 482 C ASN A 80 -0.649 2.283 -15.844 1.00 0.00 C ATOM 483 O ASN A 80 0.263 1.883 -16.542 1.00 0.00 O ATOM 484 CB ASN A 80 -2.324 0.896 -17.106 1.00 0.00 C ATOM 485 CG ASN A 80 -3.458 -0.115 -16.923 1.00 0.00 C ATOM 486 OD1 ASN A 80 -4.585 0.143 -17.297 1.00 0.00 O ATOM 487 ND2 ASN A 80 -3.205 -1.264 -16.359 1.00 0.00 N ATOM 0 H ASN A 80 -3.190 3.236 -16.113 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.850 0.764 -14.978 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.625 1.673 -17.809 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -1.449 0.404 -17.530 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.953 -1.946 -16.232 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -2.259 -1.481 -16.045 1.00 0.00 H new ATOM 494 N CYS A 81 -0.538 3.384 -15.138 1.00 0.00 N ATOM 495 CA CYS A 81 0.726 4.196 -15.167 1.00 0.00 C ATOM 496 C CYS A 81 1.078 4.583 -16.608 1.00 0.00 C ATOM 497 O CYS A 81 2.204 4.428 -17.043 1.00 0.00 O ATOM 498 CB CYS A 81 1.828 3.302 -14.574 1.00 0.00 C ATOM 499 SG CYS A 81 1.355 2.711 -12.925 1.00 0.00 S ATOM 0 H CYS A 81 -1.273 3.759 -14.538 1.00 0.00 H new ATOM 0 HA CYS A 81 0.615 5.119 -14.599 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.008 2.452 -15.233 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.762 3.860 -14.512 1.00 0.00 H new ATOM 504 N GLU A 82 0.122 5.081 -17.350 1.00 0.00 N ATOM 505 CA GLU A 82 0.395 5.478 -18.765 1.00 0.00 C ATOM 506 C GLU A 82 0.148 6.977 -18.963 1.00 0.00 C ATOM 507 O GLU A 82 -0.135 7.425 -20.059 1.00 0.00 O ATOM 508 CB GLU A 82 -0.581 4.651 -19.612 1.00 0.00 C ATOM 509 CG GLU A 82 -2.026 4.934 -19.180 1.00 0.00 C ATOM 510 CD GLU A 82 -2.942 4.906 -20.406 1.00 0.00 C ATOM 511 OE1 GLU A 82 -2.556 5.461 -21.421 1.00 0.00 O ATOM 512 OE2 GLU A 82 -4.013 4.330 -20.307 1.00 0.00 O ATOM 0 H GLU A 82 -0.837 5.230 -17.037 1.00 0.00 H new ATOM 0 HA GLU A 82 1.432 5.294 -19.046 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -0.455 4.894 -20.667 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.361 3.589 -19.501 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.351 4.190 -18.453 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.086 5.906 -18.690 1.00 0.00 H new ATOM 519 N THR A 83 0.253 7.754 -17.913 1.00 0.00 N ATOM 520 CA THR A 83 0.026 9.225 -18.040 1.00 0.00 C ATOM 521 C THR A 83 1.035 9.997 -17.184 1.00 0.00 C ATOM 522 O THR A 83 1.446 9.541 -16.133 1.00 0.00 O ATOM 523 CB THR A 83 -1.398 9.448 -17.527 1.00 0.00 C ATOM 524 OG1 THR A 83 -2.301 8.655 -18.284 1.00 0.00 O ATOM 525 CG2 THR A 83 -1.771 10.925 -17.669 1.00 0.00 C ATOM 0 H THR A 83 0.486 7.432 -16.974 1.00 0.00 H new ATOM 0 HA THR A 83 0.152 9.576 -19.064 1.00 0.00 H new ATOM 0 HB THR A 83 -1.454 9.162 -16.477 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.214 8.795 -17.956 1.00 0.00 H new ATOM 0 HG21 THR A 83 -2.786 11.081 -17.303 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.078 11.533 -17.087 1.00 0.00 H new ATOM 0 HG23 THR A 83 -1.715 11.215 -18.718 1.00 0.00 H new ATOM 533 N HIS A 84 1.433 11.162 -17.629 1.00 0.00 N ATOM 534 CA HIS A 84 2.414 11.975 -16.849 1.00 0.00 C ATOM 535 C HIS A 84 1.673 12.927 -15.903 1.00 0.00 C ATOM 536 O HIS A 84 0.699 13.551 -16.279 1.00 0.00 O ATOM 537 CB HIS A 84 3.192 12.769 -17.899 1.00 0.00 C ATOM 538 CG HIS A 84 4.148 11.855 -18.617 1.00 0.00 C ATOM 539 ND1 HIS A 84 3.718 10.915 -19.540 1.00 0.00 N ATOM 540 CD2 HIS A 84 5.513 11.728 -18.559 1.00 0.00 C ATOM 541 CE1 HIS A 84 4.808 10.270 -19.997 1.00 0.00 C ATOM 542 NE2 HIS A 84 5.929 10.727 -19.432 1.00 0.00 N ATOM 0 H HIS A 84 1.119 11.586 -18.502 1.00 0.00 H new ATOM 0 HA HIS A 84 3.069 11.357 -16.235 1.00 0.00 H new ATOM 0 HB2 HIS A 84 2.503 13.223 -18.611 1.00 0.00 H new ATOM 0 HB3 HIS A 84 3.739 13.583 -17.423 1.00 0.00 H new ATOM 0 HD2 HIS A 84 6.166 12.316 -17.931 1.00 0.00 H new ATOM 0 HE1 HIS A 84 4.779 9.479 -20.732 1.00 0.00 H new ATOM 0 HE2 HIS A 84 6.883 10.411 -19.603 1.00 0.00 H new ATOM 550 N LYS A 85 2.131 13.042 -14.681 1.00 0.00 N ATOM 551 CA LYS A 85 1.457 13.954 -13.708 1.00 0.00 C ATOM 552 C LYS A 85 1.938 15.394 -13.912 1.00 0.00 C ATOM 553 O LYS A 85 1.211 16.234 -14.408 1.00 0.00 O ATOM 554 CB LYS A 85 1.871 13.442 -12.328 1.00 0.00 C ATOM 555 CG LYS A 85 1.013 12.232 -11.948 1.00 0.00 C ATOM 556 CD LYS A 85 -0.161 12.689 -11.077 1.00 0.00 C ATOM 557 CE LYS A 85 -0.470 11.617 -10.030 1.00 0.00 C ATOM 558 NZ LYS A 85 -1.949 11.666 -9.855 1.00 0.00 N ATOM 0 H LYS A 85 2.943 12.543 -14.316 1.00 0.00 H new ATOM 0 HA LYS A 85 0.374 13.959 -13.832 1.00 0.00 H new ATOM 0 HB2 LYS A 85 2.925 13.165 -12.333 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.753 14.232 -11.586 1.00 0.00 H new ATOM 0 HG2 LYS A 85 0.642 11.740 -12.847 1.00 0.00 H new ATOM 0 HG3 LYS A 85 1.616 11.501 -11.409 1.00 0.00 H new ATOM 0 HD2 LYS A 85 0.082 13.632 -10.587 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -1.039 12.870 -11.697 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -0.144 10.632 -10.365 1.00 0.00 H new ATOM 0 HE3 LYS A 85 0.046 11.821 -9.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -2.239 10.958 -9.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -2.229 12.613 -9.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -2.413 11.461 -10.763 1.00 0.00 H new