USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 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 100:sc= 0 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.0462 X(o=-0.046,f=0.028) USER MOD Single : A 49 GLN : amide:sc= -1.5 K(o=-1.5,f=-0.57!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 10:sc= 1.43! USER MOD Single : A 56 GLN : amide:sc= -4.62! C(o=-4.6!,f=-9.5!) USER MOD Single : A 57 ASN : amide:sc= -1.61! C(o=-1.6!,f=-4.6!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 GLN : amide:sc= -0.281 K(o=-0.28,f=-3.3!) USER MOD Single : A 66 GLN : amide:sc= -0.195 X(o=-0.2,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0.0297 USER MOD Single : A 83 THR OG1 : rot 180:sc=-0.00796 USER MOD Single : A 84 HIS : no HD1:sc= -3.03 X(o=-3,f=-3.2) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 49 -0.512 -11.903 -14.352 1.00 0.00 N ATOM 46 CA GLN A 49 -1.043 -10.597 -14.846 1.00 0.00 C ATOM 47 C GLN A 49 0.108 -9.620 -15.108 1.00 0.00 C ATOM 48 O GLN A 49 0.001 -8.732 -15.933 1.00 0.00 O ATOM 49 CB GLN A 49 -1.938 -10.081 -13.719 1.00 0.00 C ATOM 50 CG GLN A 49 -3.100 -11.053 -13.501 1.00 0.00 C ATOM 51 CD GLN A 49 -2.752 -12.021 -12.368 1.00 0.00 C ATOM 52 OE1 GLN A 49 -2.060 -12.997 -12.578 1.00 0.00 O ATOM 53 NE2 GLN A 49 -3.206 -11.790 -11.166 1.00 0.00 N ATOM 0 HA GLN A 49 -1.588 -10.702 -15.784 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -1.360 -9.977 -12.801 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.320 -9.091 -13.969 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.008 -10.502 -13.256 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -3.301 -11.607 -14.418 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.787 -10.971 -10.989 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -2.980 -12.429 -10.404 1.00 0.00 H new ATOM 62 N CYS A 50 1.205 -9.777 -14.411 1.00 0.00 N ATOM 63 CA CYS A 50 2.367 -8.862 -14.614 1.00 0.00 C ATOM 64 C CYS A 50 3.467 -9.570 -15.412 1.00 0.00 C ATOM 65 O CYS A 50 4.635 -9.252 -15.287 1.00 0.00 O ATOM 66 CB CYS A 50 2.860 -8.529 -13.204 1.00 0.00 C ATOM 67 SG CYS A 50 1.572 -7.630 -12.306 1.00 0.00 S ATOM 0 H CYS A 50 1.345 -10.502 -13.708 1.00 0.00 H new ATOM 0 HA CYS A 50 2.094 -7.967 -15.174 1.00 0.00 H new ATOM 0 HB2 CYS A 50 3.116 -9.445 -12.672 1.00 0.00 H new ATOM 0 HB3 CYS A 50 3.767 -7.927 -13.258 1.00 0.00 H new ATOM 72 N ALA A 51 3.100 -10.527 -16.226 1.00 0.00 N ATOM 73 CA ALA A 51 4.119 -11.262 -17.033 1.00 0.00 C ATOM 74 C ALA A 51 4.336 -10.569 -18.381 1.00 0.00 C ATOM 75 O ALA A 51 5.397 -10.661 -18.969 1.00 0.00 O ATOM 76 CB ALA A 51 3.529 -12.658 -17.237 1.00 0.00 C ATOM 0 H ALA A 51 2.137 -10.831 -16.366 1.00 0.00 H new ATOM 0 HA ALA A 51 5.089 -11.295 -16.537 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.220 -13.263 -17.824 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.367 -13.130 -16.268 1.00 0.00 H new ATOM 0 HB3 ALA A 51 2.579 -12.578 -17.765 1.00 0.00 H new ATOM 82 N SER A 52 3.337 -9.881 -18.875 1.00 0.00 N ATOM 83 CA SER A 52 3.479 -9.183 -20.189 1.00 0.00 C ATOM 84 C SER A 52 3.460 -7.663 -19.995 1.00 0.00 C ATOM 85 O SER A 52 3.089 -6.926 -20.886 1.00 0.00 O ATOM 86 CB SER A 52 2.271 -9.633 -21.007 1.00 0.00 C ATOM 87 OG SER A 52 2.186 -11.051 -20.980 1.00 0.00 O ATOM 0 H SER A 52 2.428 -9.773 -18.424 1.00 0.00 H new ATOM 0 HA SER A 52 4.421 -9.424 -20.682 1.00 0.00 H new ATOM 0 HB2 SER A 52 1.359 -9.195 -20.601 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.363 -9.282 -22.035 1.00 0.00 H new ATOM 0 HG SER A 52 1.410 -11.342 -21.503 1.00 0.00 H new ATOM 93 N SER A 53 3.860 -7.194 -18.835 1.00 0.00 N ATOM 94 CA SER A 53 3.880 -5.718 -18.552 1.00 0.00 C ATOM 95 C SER A 53 2.569 -5.037 -19.003 1.00 0.00 C ATOM 96 O SER A 53 2.522 -4.433 -20.056 1.00 0.00 O ATOM 97 CB SER A 53 5.080 -5.173 -19.332 1.00 0.00 C ATOM 98 OG SER A 53 4.787 -5.158 -20.722 1.00 0.00 O ATOM 0 H SER A 53 4.178 -7.778 -18.061 1.00 0.00 H new ATOM 0 HA SER A 53 3.965 -5.518 -17.484 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.319 -4.166 -18.991 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.958 -5.790 -19.143 1.00 0.00 H new ATOM 0 HG SER A 53 3.835 -5.345 -20.858 1.00 0.00 H new ATOM 104 N PRO A 54 1.540 -5.154 -18.190 1.00 0.00 N ATOM 105 CA PRO A 54 0.236 -4.533 -18.538 1.00 0.00 C ATOM 106 C PRO A 54 0.308 -3.010 -18.390 1.00 0.00 C ATOM 107 O PRO A 54 -0.412 -2.282 -19.046 1.00 0.00 O ATOM 108 CB PRO A 54 -0.732 -5.133 -17.521 1.00 0.00 C ATOM 109 CG PRO A 54 0.120 -5.519 -16.355 1.00 0.00 C ATOM 110 CD PRO A 54 1.484 -5.857 -16.897 1.00 0.00 C ATOM 0 HA PRO A 54 -0.065 -4.722 -19.568 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -1.496 -4.412 -17.230 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.251 -5.998 -17.933 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.183 -4.702 -15.636 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.309 -6.373 -15.830 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.274 -5.521 -16.226 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.608 -6.933 -17.022 1.00 0.00 H new ATOM 118 N CYS A 55 1.171 -2.526 -17.531 1.00 0.00 N ATOM 119 CA CYS A 55 1.293 -1.052 -17.334 1.00 0.00 C ATOM 120 C CYS A 55 2.461 -0.501 -18.159 1.00 0.00 C ATOM 121 O CYS A 55 3.116 -1.229 -18.881 1.00 0.00 O ATOM 122 CB CYS A 55 1.545 -0.876 -15.836 1.00 0.00 C ATOM 123 SG CYS A 55 0.019 -1.240 -14.933 1.00 0.00 S ATOM 0 H CYS A 55 1.797 -3.091 -16.957 1.00 0.00 H new ATOM 0 HA CYS A 55 0.404 -0.512 -17.659 1.00 0.00 H new ATOM 0 HB2 CYS A 55 2.344 -1.541 -15.508 1.00 0.00 H new ATOM 0 HB3 CYS A 55 1.872 0.142 -15.627 1.00 0.00 H new ATOM 128 N GLN A 56 2.716 0.781 -18.066 1.00 0.00 N ATOM 129 CA GLN A 56 3.833 1.387 -18.855 1.00 0.00 C ATOM 130 C GLN A 56 4.739 2.233 -17.953 1.00 0.00 C ATOM 131 O GLN A 56 4.673 2.155 -16.741 1.00 0.00 O ATOM 132 CB GLN A 56 3.139 2.267 -19.896 1.00 0.00 C ATOM 133 CG GLN A 56 2.422 1.384 -20.919 1.00 0.00 C ATOM 134 CD GLN A 56 1.058 0.961 -20.371 1.00 0.00 C ATOM 135 OE1 GLN A 56 0.499 1.626 -19.521 1.00 0.00 O ATOM 136 NE2 GLN A 56 0.494 -0.125 -20.825 1.00 0.00 N ATOM 0 H GLN A 56 2.199 1.434 -17.478 1.00 0.00 H new ATOM 0 HA GLN A 56 4.472 0.630 -19.311 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.424 2.930 -19.408 1.00 0.00 H new ATOM 0 HB3 GLN A 56 3.871 2.901 -20.397 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.296 1.926 -21.856 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.025 0.503 -21.139 1.00 0.00 H new ATOM 0 HE21 GLN A 56 0.963 -0.683 -21.538 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -0.416 -0.415 -20.466 1.00 0.00 H new ATOM 145 N ASN A 57 5.589 3.042 -18.543 1.00 0.00 N ATOM 146 CA ASN A 57 6.516 3.911 -17.745 1.00 0.00 C ATOM 147 C ASN A 57 7.333 3.076 -16.753 1.00 0.00 C ATOM 148 O ASN A 57 7.715 3.548 -15.700 1.00 0.00 O ATOM 149 CB ASN A 57 5.615 4.905 -17.006 1.00 0.00 C ATOM 150 CG ASN A 57 5.049 5.917 -18.004 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.788 6.657 -18.623 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.759 5.980 -18.188 1.00 0.00 N ATOM 0 H ASN A 57 5.681 3.138 -19.554 1.00 0.00 H new ATOM 0 HA ASN A 57 7.237 4.420 -18.385 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.803 4.376 -16.508 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.182 5.420 -16.231 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.371 6.650 -18.851 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.139 5.359 -17.668 1.00 0.00 H new ATOM 159 N GLY A 58 7.608 1.840 -17.089 1.00 0.00 N ATOM 160 CA GLY A 58 8.407 0.966 -16.177 1.00 0.00 C ATOM 161 C GLY A 58 7.697 0.830 -14.828 1.00 0.00 C ATOM 162 O GLY A 58 8.329 0.693 -13.797 1.00 0.00 O ATOM 0 H GLY A 58 7.312 1.398 -17.959 1.00 0.00 H new ATOM 0 HA2 GLY A 58 8.541 -0.017 -16.627 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.401 1.389 -16.033 1.00 0.00 H new ATOM 166 N GLY A 59 6.389 0.868 -14.832 1.00 0.00 N ATOM 167 CA GLY A 59 5.628 0.741 -13.553 1.00 0.00 C ATOM 168 C GLY A 59 5.908 -0.625 -12.923 1.00 0.00 C ATOM 169 O GLY A 59 6.192 -1.587 -13.612 1.00 0.00 O ATOM 0 H GLY A 59 5.815 0.982 -15.667 1.00 0.00 H new ATOM 0 HA2 GLY A 59 5.917 1.536 -12.866 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.560 0.854 -13.741 1.00 0.00 H new ATOM 173 N SER A 60 5.827 -0.715 -11.620 1.00 0.00 N ATOM 174 CA SER A 60 6.085 -2.017 -10.939 1.00 0.00 C ATOM 175 C SER A 60 4.782 -2.809 -10.817 1.00 0.00 C ATOM 176 O SER A 60 3.935 -2.504 -9.998 1.00 0.00 O ATOM 177 CB SER A 60 6.621 -1.642 -9.558 1.00 0.00 C ATOM 178 OG SER A 60 7.933 -1.112 -9.692 1.00 0.00 O ATOM 0 H SER A 60 5.593 0.059 -10.998 1.00 0.00 H new ATOM 0 HA SER A 60 6.788 -2.643 -11.489 1.00 0.00 H new ATOM 0 HB2 SER A 60 5.966 -0.908 -9.088 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.635 -2.518 -8.910 1.00 0.00 H new ATOM 0 HG SER A 60 8.279 -0.869 -8.808 1.00 0.00 H new ATOM 183 N CYS A 61 4.614 -3.818 -11.633 1.00 0.00 N ATOM 184 CA CYS A 61 3.364 -4.632 -11.581 1.00 0.00 C ATOM 185 C CYS A 61 3.523 -5.793 -10.596 1.00 0.00 C ATOM 186 O CYS A 61 4.367 -6.652 -10.765 1.00 0.00 O ATOM 187 CB CYS A 61 3.181 -5.158 -13.004 1.00 0.00 C ATOM 188 SG CYS A 61 1.506 -5.819 -13.199 1.00 0.00 S ATOM 0 H CYS A 61 5.292 -4.114 -12.335 1.00 0.00 H new ATOM 0 HA CYS A 61 2.506 -4.050 -11.244 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.352 -4.357 -13.723 1.00 0.00 H new ATOM 0 HB3 CYS A 61 3.916 -5.936 -13.212 1.00 0.00 H new ATOM 193 N LYS A 62 2.710 -5.823 -9.570 1.00 0.00 N ATOM 194 CA LYS A 62 2.799 -6.925 -8.567 1.00 0.00 C ATOM 195 C LYS A 62 1.622 -7.888 -8.741 1.00 0.00 C ATOM 196 O LYS A 62 0.506 -7.476 -8.998 1.00 0.00 O ATOM 197 CB LYS A 62 2.730 -6.229 -7.206 1.00 0.00 C ATOM 198 CG LYS A 62 3.692 -6.912 -6.231 1.00 0.00 C ATOM 199 CD LYS A 62 3.103 -6.872 -4.820 1.00 0.00 C ATOM 200 CE LYS A 62 4.022 -7.634 -3.861 1.00 0.00 C ATOM 201 NZ LYS A 62 3.253 -7.735 -2.590 1.00 0.00 N ATOM 0 H LYS A 62 1.986 -5.129 -9.384 1.00 0.00 H new ATOM 0 HA LYS A 62 3.710 -7.513 -8.675 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.990 -5.176 -7.311 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.713 -6.269 -6.817 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.863 -7.944 -6.536 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.660 -6.410 -6.247 1.00 0.00 H new ATOM 0 HD2 LYS A 62 2.992 -5.839 -4.490 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.108 -7.317 -4.817 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.270 -8.621 -4.252 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.963 -7.105 -3.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.818 -8.246 -1.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.037 -6.780 -2.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.366 -8.249 -2.761 1.00 0.00 H new ATOM 215 N ASP A 63 1.866 -9.166 -8.602 1.00 0.00 N ATOM 216 CA ASP A 63 0.768 -10.166 -8.760 1.00 0.00 C ATOM 217 C ASP A 63 -0.004 -10.313 -7.445 1.00 0.00 C ATOM 218 O ASP A 63 0.341 -11.119 -6.601 1.00 0.00 O ATOM 219 CB ASP A 63 1.474 -11.476 -9.119 1.00 0.00 C ATOM 220 CG ASP A 63 1.335 -11.745 -10.619 1.00 0.00 C ATOM 221 OD1 ASP A 63 0.211 -11.782 -11.093 1.00 0.00 O ATOM 222 OD2 ASP A 63 2.355 -11.908 -11.269 1.00 0.00 O ATOM 0 H ASP A 63 2.781 -9.561 -8.385 1.00 0.00 H new ATOM 0 HA ASP A 63 0.046 -9.872 -9.521 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.528 -11.418 -8.847 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.042 -12.300 -8.551 1.00 0.00 H new ATOM 227 N GLN A 64 -1.047 -9.541 -7.272 1.00 0.00 N ATOM 228 CA GLN A 64 -1.851 -9.631 -6.016 1.00 0.00 C ATOM 229 C GLN A 64 -2.973 -10.660 -6.181 1.00 0.00 C ATOM 230 O GLN A 64 -3.001 -11.409 -7.139 1.00 0.00 O ATOM 231 CB GLN A 64 -2.430 -8.230 -5.816 1.00 0.00 C ATOM 232 CG GLN A 64 -1.366 -7.319 -5.201 1.00 0.00 C ATOM 233 CD GLN A 64 -1.360 -7.495 -3.682 1.00 0.00 C ATOM 234 OE1 GLN A 64 -1.227 -8.597 -3.187 1.00 0.00 O ATOM 235 NE2 GLN A 64 -1.500 -6.449 -2.915 1.00 0.00 N ATOM 0 H GLN A 64 -1.377 -8.851 -7.947 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.253 -9.949 -5.162 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.764 -7.824 -6.771 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.304 -8.276 -5.166 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.385 -7.561 -5.610 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.570 -6.279 -5.456 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -1.612 -5.524 -3.330 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -1.498 -6.556 -1.901 1.00 0.00 H new ATOM 244 N LEU A 65 -3.896 -10.698 -5.255 1.00 0.00 N ATOM 245 CA LEU A 65 -5.023 -11.677 -5.353 1.00 0.00 C ATOM 246 C LEU A 65 -5.990 -11.260 -6.463 1.00 0.00 C ATOM 247 O LEU A 65 -6.173 -10.089 -6.727 1.00 0.00 O ATOM 248 CB LEU A 65 -5.717 -11.631 -3.990 1.00 0.00 C ATOM 249 CG LEU A 65 -5.012 -12.585 -3.024 1.00 0.00 C ATOM 250 CD1 LEU A 65 -3.969 -11.812 -2.213 1.00 0.00 C ATOM 251 CD2 LEU A 65 -6.040 -13.201 -2.072 1.00 0.00 C ATOM 0 H LEU A 65 -3.919 -10.093 -4.434 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.674 -12.681 -5.595 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.697 -10.616 -3.594 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.765 -11.912 -4.094 1.00 0.00 H new ATOM 0 HG LEU A 65 -4.521 -13.376 -3.591 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -3.467 -12.492 -1.525 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -3.236 -11.372 -2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -4.461 -11.021 -1.647 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.537 -13.881 -1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -6.532 -12.410 -1.506 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.784 -13.752 -2.647 1.00 0.00 H new ATOM 263 N GLN A 66 -6.611 -12.217 -7.111 1.00 0.00 N ATOM 264 CA GLN A 66 -7.577 -11.906 -8.217 1.00 0.00 C ATOM 265 C GLN A 66 -6.900 -11.062 -9.312 1.00 0.00 C ATOM 266 O GLN A 66 -6.405 -11.596 -10.287 1.00 0.00 O ATOM 267 CB GLN A 66 -8.738 -11.146 -7.558 1.00 0.00 C ATOM 268 CG GLN A 66 -9.777 -12.146 -7.046 1.00 0.00 C ATOM 269 CD GLN A 66 -10.846 -12.366 -8.116 1.00 0.00 C ATOM 270 OE1 GLN A 66 -11.916 -11.795 -8.050 1.00 0.00 O ATOM 271 NE2 GLN A 66 -10.601 -13.178 -9.109 1.00 0.00 N ATOM 0 H GLN A 66 -6.489 -13.211 -6.920 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.932 -12.811 -8.709 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.367 -10.537 -6.734 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -9.196 -10.466 -8.276 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -9.295 -13.092 -6.799 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -10.236 -11.773 -6.130 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -9.703 -13.658 -9.166 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -11.308 -13.332 -9.828 1.00 0.00 H new ATOM 280 N SER A 67 -6.872 -9.758 -9.166 1.00 0.00 N ATOM 281 CA SER A 67 -6.226 -8.896 -10.201 1.00 0.00 C ATOM 282 C SER A 67 -4.779 -8.588 -9.804 1.00 0.00 C ATOM 283 O SER A 67 -4.181 -9.292 -9.012 1.00 0.00 O ATOM 284 CB SER A 67 -7.060 -7.616 -10.228 1.00 0.00 C ATOM 285 OG SER A 67 -6.926 -6.995 -11.499 1.00 0.00 O ATOM 0 H SER A 67 -7.270 -9.255 -8.373 1.00 0.00 H new ATOM 0 HA SER A 67 -6.191 -9.379 -11.178 1.00 0.00 H new ATOM 0 HB2 SER A 67 -8.107 -7.846 -10.032 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.730 -6.937 -9.442 1.00 0.00 H new ATOM 0 HG SER A 67 -7.461 -6.174 -11.520 1.00 0.00 H new ATOM 291 N TYR A 68 -4.216 -7.541 -10.350 1.00 0.00 N ATOM 292 CA TYR A 68 -2.806 -7.177 -10.010 1.00 0.00 C ATOM 293 C TYR A 68 -2.720 -5.704 -9.608 1.00 0.00 C ATOM 294 O TYR A 68 -3.725 -5.045 -9.417 1.00 0.00 O ATOM 295 CB TYR A 68 -1.997 -7.446 -11.287 1.00 0.00 C ATOM 296 CG TYR A 68 -2.538 -6.616 -12.431 1.00 0.00 C ATOM 297 CD1 TYR A 68 -3.594 -7.103 -13.212 1.00 0.00 C ATOM 298 CD2 TYR A 68 -1.984 -5.360 -12.709 1.00 0.00 C ATOM 299 CE1 TYR A 68 -4.094 -6.336 -14.270 1.00 0.00 C ATOM 300 CE2 TYR A 68 -2.484 -4.593 -13.767 1.00 0.00 C ATOM 301 CZ TYR A 68 -3.540 -5.080 -14.548 1.00 0.00 C ATOM 302 OH TYR A 68 -4.033 -4.324 -15.591 1.00 0.00 O ATOM 0 H TYR A 68 -4.672 -6.920 -11.018 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.425 -7.754 -9.167 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.947 -7.206 -11.119 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -2.046 -8.505 -11.541 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -4.022 -8.071 -12.997 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -1.171 -4.983 -12.107 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -4.907 -6.713 -14.872 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -2.056 -3.625 -13.982 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.642 -3.641 -15.241 1.00 0.00 H new ATOM 312 N ILE A 69 -1.525 -5.190 -9.468 1.00 0.00 N ATOM 313 CA ILE A 69 -1.365 -3.762 -9.068 1.00 0.00 C ATOM 314 C ILE A 69 -0.072 -3.182 -9.654 1.00 0.00 C ATOM 315 O ILE A 69 0.943 -3.848 -9.720 1.00 0.00 O ATOM 316 CB ILE A 69 -1.318 -3.802 -7.538 1.00 0.00 C ATOM 317 CG1 ILE A 69 -1.229 -2.376 -6.988 1.00 0.00 C ATOM 318 CG2 ILE A 69 -0.104 -4.609 -7.066 1.00 0.00 C ATOM 319 CD1 ILE A 69 -2.038 -2.283 -5.692 1.00 0.00 C ATOM 0 H ILE A 69 -0.653 -5.699 -9.614 1.00 0.00 H new ATOM 0 HA ILE A 69 -2.171 -3.126 -9.435 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.226 -4.279 -7.170 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.189 -2.110 -6.801 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.612 -1.666 -7.721 1.00 0.00 H new ATOM 0 HG21 ILE A 69 -0.082 -4.630 -5.976 1.00 0.00 H new ATOM 0 HG22 ILE A 69 -0.174 -5.628 -7.447 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.809 -4.144 -7.438 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.977 -1.269 -5.297 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -3.080 -2.532 -5.895 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.634 -2.982 -4.960 1.00 0.00 H new ATOM 331 N CYS A 70 -0.107 -1.943 -10.080 1.00 0.00 N ATOM 332 CA CYS A 70 1.115 -1.312 -10.664 1.00 0.00 C ATOM 333 C CYS A 70 1.603 -0.169 -9.771 1.00 0.00 C ATOM 334 O CYS A 70 0.982 0.876 -9.692 1.00 0.00 O ATOM 335 CB CYS A 70 0.673 -0.773 -12.024 1.00 0.00 C ATOM 336 SG CYS A 70 0.643 -2.123 -13.229 1.00 0.00 S ATOM 0 H CYS A 70 -0.930 -1.342 -10.048 1.00 0.00 H new ATOM 0 HA CYS A 70 1.939 -2.020 -10.752 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.316 -0.321 -11.944 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.355 0.010 -12.356 1.00 0.00 H new ATOM 341 N PHE A 71 2.715 -0.356 -9.108 1.00 0.00 N ATOM 342 CA PHE A 71 3.257 0.719 -8.224 1.00 0.00 C ATOM 343 C PHE A 71 4.203 1.615 -9.026 1.00 0.00 C ATOM 344 O PHE A 71 5.349 1.273 -9.252 1.00 0.00 O ATOM 345 CB PHE A 71 4.017 -0.016 -7.120 1.00 0.00 C ATOM 346 CG PHE A 71 3.050 -0.835 -6.298 1.00 0.00 C ATOM 347 CD1 PHE A 71 2.093 -0.195 -5.500 1.00 0.00 C ATOM 348 CD2 PHE A 71 3.111 -2.232 -6.333 1.00 0.00 C ATOM 349 CE1 PHE A 71 1.199 -0.954 -4.737 1.00 0.00 C ATOM 350 CE2 PHE A 71 2.215 -2.992 -5.571 1.00 0.00 C ATOM 351 CZ PHE A 71 1.259 -2.352 -4.772 1.00 0.00 C ATOM 0 H PHE A 71 3.273 -1.209 -9.141 1.00 0.00 H new ATOM 0 HA PHE A 71 2.475 1.358 -7.815 1.00 0.00 H new ATOM 0 HB2 PHE A 71 4.777 -0.663 -7.557 1.00 0.00 H new ATOM 0 HB3 PHE A 71 4.536 0.700 -6.483 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.045 0.884 -5.474 1.00 0.00 H new ATOM 0 HD2 PHE A 71 3.849 -2.725 -6.948 1.00 0.00 H new ATOM 0 HE1 PHE A 71 0.462 -0.461 -4.121 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.261 -4.071 -5.599 1.00 0.00 H new ATOM 0 HZ PHE A 71 0.568 -2.937 -4.183 1.00 0.00 H new ATOM 361 N CYS A 72 3.728 2.753 -9.462 1.00 0.00 N ATOM 362 CA CYS A 72 4.592 3.675 -10.259 1.00 0.00 C ATOM 363 C CYS A 72 5.056 4.852 -9.397 1.00 0.00 C ATOM 364 O CYS A 72 4.884 4.859 -8.193 1.00 0.00 O ATOM 365 CB CYS A 72 3.700 4.165 -11.399 1.00 0.00 C ATOM 366 SG CYS A 72 3.249 2.766 -12.455 1.00 0.00 S ATOM 0 H CYS A 72 2.777 3.084 -9.300 1.00 0.00 H new ATOM 0 HA CYS A 72 5.491 3.180 -10.626 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.803 4.635 -10.997 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.222 4.923 -11.984 1.00 0.00 H new ATOM 371 N LEU A 73 5.643 5.845 -10.012 1.00 0.00 N ATOM 372 CA LEU A 73 6.125 7.031 -9.246 1.00 0.00 C ATOM 373 C LEU A 73 5.007 8.080 -9.140 1.00 0.00 C ATOM 374 O LEU A 73 4.046 8.024 -9.882 1.00 0.00 O ATOM 375 CB LEU A 73 7.302 7.576 -10.063 1.00 0.00 C ATOM 376 CG LEU A 73 8.436 6.539 -10.096 1.00 0.00 C ATOM 377 CD1 LEU A 73 8.476 5.857 -11.469 1.00 0.00 C ATOM 378 CD2 LEU A 73 9.777 7.235 -9.837 1.00 0.00 C ATOM 0 H LEU A 73 5.810 5.885 -11.017 1.00 0.00 H new ATOM 0 HA LEU A 73 6.420 6.778 -8.228 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.977 7.806 -11.078 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.661 8.507 -9.625 1.00 0.00 H new ATOM 0 HG LEU A 73 8.257 5.790 -9.324 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.281 5.123 -11.487 1.00 0.00 H new ATOM 0 HD12 LEU A 73 7.525 5.357 -11.655 1.00 0.00 H new ATOM 0 HD13 LEU A 73 8.650 6.605 -12.242 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.580 6.498 -9.861 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.951 7.987 -10.607 1.00 0.00 H new ATOM 0 HD23 LEU A 73 9.755 7.716 -8.859 1.00 0.00 H new ATOM 390 N PRO A 74 5.161 9.014 -8.223 1.00 0.00 N ATOM 391 CA PRO A 74 4.130 10.071 -8.046 1.00 0.00 C ATOM 392 C PRO A 74 4.080 11.012 -9.259 1.00 0.00 C ATOM 393 O PRO A 74 3.178 11.820 -9.380 1.00 0.00 O ATOM 394 CB PRO A 74 4.586 10.814 -6.791 1.00 0.00 C ATOM 395 CG PRO A 74 6.055 10.559 -6.710 1.00 0.00 C ATOM 396 CD PRO A 74 6.281 9.185 -7.280 1.00 0.00 C ATOM 0 HA PRO A 74 3.123 9.664 -7.954 1.00 0.00 H new ATOM 0 HB2 PRO A 74 4.373 11.881 -6.863 1.00 0.00 H new ATOM 0 HB3 PRO A 74 4.071 10.445 -5.904 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.611 11.309 -7.273 1.00 0.00 H new ATOM 0 HG3 PRO A 74 6.402 10.613 -5.678 1.00 0.00 H new ATOM 0 HD2 PRO A 74 7.245 9.113 -7.784 1.00 0.00 H new ATOM 0 HD3 PRO A 74 6.271 8.421 -6.502 1.00 0.00 H new ATOM 404 N ALA A 75 5.032 10.915 -10.159 1.00 0.00 N ATOM 405 CA ALA A 75 5.024 11.803 -11.359 1.00 0.00 C ATOM 406 C ALA A 75 4.229 11.156 -12.503 1.00 0.00 C ATOM 407 O ALA A 75 3.832 11.825 -13.439 1.00 0.00 O ATOM 408 CB ALA A 75 6.496 11.953 -11.748 1.00 0.00 C ATOM 0 H ALA A 75 5.812 10.259 -10.111 1.00 0.00 H new ATOM 0 HA ALA A 75 4.553 12.764 -11.155 1.00 0.00 H new ATOM 0 HB1 ALA A 75 6.577 12.594 -12.626 1.00 0.00 H new ATOM 0 HB2 ALA A 75 7.047 12.399 -10.920 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.914 10.972 -11.975 1.00 0.00 H new ATOM 414 N PHE A 76 3.991 9.865 -12.436 1.00 0.00 N ATOM 415 CA PHE A 76 3.219 9.188 -13.520 1.00 0.00 C ATOM 416 C PHE A 76 1.751 9.041 -13.114 1.00 0.00 C ATOM 417 O PHE A 76 1.415 9.091 -11.945 1.00 0.00 O ATOM 418 CB PHE A 76 3.872 7.813 -13.677 1.00 0.00 C ATOM 419 CG PHE A 76 5.121 7.942 -14.510 1.00 0.00 C ATOM 420 CD1 PHE A 76 5.031 8.367 -15.840 1.00 0.00 C ATOM 421 CD2 PHE A 76 6.369 7.634 -13.956 1.00 0.00 C ATOM 422 CE1 PHE A 76 6.189 8.486 -16.616 1.00 0.00 C ATOM 423 CE2 PHE A 76 7.527 7.752 -14.733 1.00 0.00 C ATOM 424 CZ PHE A 76 7.437 8.178 -16.063 1.00 0.00 C ATOM 0 H PHE A 76 4.299 9.256 -11.678 1.00 0.00 H new ATOM 0 HA PHE A 76 3.235 9.755 -14.451 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.116 7.401 -12.698 1.00 0.00 H new ATOM 0 HB3 PHE A 76 3.176 7.120 -14.150 1.00 0.00 H new ATOM 0 HD1 PHE A 76 4.068 8.603 -16.268 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.438 7.305 -12.930 1.00 0.00 H new ATOM 0 HE1 PHE A 76 6.120 8.816 -17.642 1.00 0.00 H new ATOM 0 HE2 PHE A 76 8.490 7.514 -14.306 1.00 0.00 H new ATOM 0 HZ PHE A 76 8.331 8.269 -16.663 1.00 0.00 H new ATOM 434 N GLU A 77 0.876 8.860 -14.071 1.00 0.00 N ATOM 435 CA GLU A 77 -0.575 8.710 -13.750 1.00 0.00 C ATOM 436 C GLU A 77 -1.258 7.821 -14.792 1.00 0.00 C ATOM 437 O GLU A 77 -0.636 7.357 -15.729 1.00 0.00 O ATOM 438 CB GLU A 77 -1.140 10.130 -13.802 1.00 0.00 C ATOM 439 CG GLU A 77 -2.193 10.302 -12.706 1.00 0.00 C ATOM 440 CD GLU A 77 -1.538 10.892 -11.456 1.00 0.00 C ATOM 441 OE1 GLU A 77 -0.569 10.316 -10.991 1.00 0.00 O ATOM 442 OE2 GLU A 77 -2.017 11.910 -10.984 1.00 0.00 O ATOM 0 H GLU A 77 1.105 8.810 -15.064 1.00 0.00 H new ATOM 0 HA GLU A 77 -0.738 8.242 -12.779 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.339 10.857 -13.668 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -1.583 10.321 -14.779 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -2.992 10.957 -13.054 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.649 9.340 -12.471 1.00 0.00 H new ATOM 449 N GLY A 78 -2.537 7.583 -14.633 1.00 0.00 N ATOM 450 CA GLY A 78 -3.272 6.725 -15.607 1.00 0.00 C ATOM 451 C GLY A 78 -3.660 5.406 -14.938 1.00 0.00 C ATOM 452 O GLY A 78 -3.031 4.975 -13.989 1.00 0.00 O ATOM 0 H GLY A 78 -3.103 7.948 -13.867 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.164 7.241 -15.961 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.648 6.532 -16.480 1.00 0.00 H new ATOM 456 N ARG A 79 -4.690 4.763 -15.425 1.00 0.00 N ATOM 457 CA ARG A 79 -5.126 3.465 -14.820 1.00 0.00 C ATOM 458 C ARG A 79 -4.004 2.429 -14.930 1.00 0.00 C ATOM 459 O ARG A 79 -3.776 1.650 -14.024 1.00 0.00 O ATOM 460 CB ARG A 79 -6.343 3.025 -15.638 1.00 0.00 C ATOM 461 CG ARG A 79 -7.139 1.984 -14.849 1.00 0.00 C ATOM 462 CD ARG A 79 -7.864 2.666 -13.687 1.00 0.00 C ATOM 463 NE ARG A 79 -9.249 2.936 -14.190 1.00 0.00 N ATOM 464 CZ ARG A 79 -10.207 3.331 -13.377 1.00 0.00 C ATOM 465 NH1 ARG A 79 -10.057 3.301 -12.074 1.00 0.00 N ATOM 466 NH2 ARG A 79 -11.337 3.753 -13.879 1.00 0.00 N ATOM 0 H ARG A 79 -5.250 5.080 -16.217 1.00 0.00 H new ATOM 0 HA ARG A 79 -5.366 3.567 -13.762 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.973 3.885 -15.864 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -6.021 2.606 -16.592 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -7.860 1.491 -15.502 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.471 1.211 -14.470 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.884 2.026 -12.805 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.363 3.590 -13.399 1.00 0.00 H new ATOM 0 HE ARG A 79 -9.454 2.812 -15.181 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -9.183 2.966 -11.669 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -10.815 3.613 -11.466 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -11.470 3.774 -14.890 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -12.087 4.062 -13.260 1.00 0.00 H new ATOM 480 N ASN A 80 -3.301 2.422 -16.034 1.00 0.00 N ATOM 481 CA ASN A 80 -2.188 1.444 -16.215 1.00 0.00 C ATOM 482 C ASN A 80 -0.851 2.182 -16.299 1.00 0.00 C ATOM 483 O ASN A 80 0.057 1.768 -16.995 1.00 0.00 O ATOM 484 CB ASN A 80 -2.494 0.733 -17.534 1.00 0.00 C ATOM 485 CG ASN A 80 -3.551 -0.347 -17.299 1.00 0.00 C ATOM 486 OD1 ASN A 80 -4.577 -0.361 -17.949 1.00 0.00 O ATOM 487 ND2 ASN A 80 -3.342 -1.260 -16.390 1.00 0.00 N ATOM 0 H ASN A 80 -3.451 3.054 -16.820 1.00 0.00 H new ATOM 0 HA ASN A 80 -2.113 0.742 -15.384 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.851 1.451 -18.272 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -1.586 0.286 -17.938 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -4.040 -1.985 -16.226 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -2.480 -1.248 -15.844 1.00 0.00 H new ATOM 494 N CYS A 81 -0.724 3.282 -15.593 1.00 0.00 N ATOM 495 CA CYS A 81 0.552 4.072 -15.616 1.00 0.00 C ATOM 496 C CYS A 81 0.953 4.409 -17.058 1.00 0.00 C ATOM 497 O CYS A 81 2.064 4.146 -17.480 1.00 0.00 O ATOM 498 CB CYS A 81 1.603 3.172 -14.959 1.00 0.00 C ATOM 499 SG CYS A 81 1.419 3.247 -13.160 1.00 0.00 S ATOM 0 H CYS A 81 -1.455 3.670 -14.997 1.00 0.00 H new ATOM 0 HA CYS A 81 0.449 5.021 -15.090 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.486 2.145 -15.305 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.604 3.493 -15.247 1.00 0.00 H new ATOM 504 N GLU A 82 0.055 4.990 -17.811 1.00 0.00 N ATOM 505 CA GLU A 82 0.372 5.349 -19.227 1.00 0.00 C ATOM 506 C GLU A 82 0.272 6.866 -19.428 1.00 0.00 C ATOM 507 O GLU A 82 0.024 7.337 -20.523 1.00 0.00 O ATOM 508 CB GLU A 82 -0.676 4.619 -20.074 1.00 0.00 C ATOM 509 CG GLU A 82 -2.086 5.058 -19.662 1.00 0.00 C ATOM 510 CD GLU A 82 -3.103 4.528 -20.675 1.00 0.00 C ATOM 511 OE1 GLU A 82 -3.518 3.390 -20.528 1.00 0.00 O ATOM 512 OE2 GLU A 82 -3.449 5.270 -21.579 1.00 0.00 O ATOM 0 H GLU A 82 -0.888 5.232 -17.506 1.00 0.00 H new ATOM 0 HA GLU A 82 1.386 5.061 -19.505 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -0.514 4.833 -21.130 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.571 3.542 -19.947 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.319 4.681 -18.666 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.140 6.146 -19.612 1.00 0.00 H new ATOM 519 N THR A 83 0.463 7.630 -18.381 1.00 0.00 N ATOM 520 CA THR A 83 0.379 9.117 -18.507 1.00 0.00 C ATOM 521 C THR A 83 1.515 9.778 -17.723 1.00 0.00 C ATOM 522 O THR A 83 1.612 9.638 -16.518 1.00 0.00 O ATOM 523 CB THR A 83 -0.976 9.489 -17.906 1.00 0.00 C ATOM 524 OG1 THR A 83 -1.998 8.734 -18.542 1.00 0.00 O ATOM 525 CG2 THR A 83 -1.236 10.982 -18.114 1.00 0.00 C ATOM 0 H THR A 83 0.674 7.287 -17.444 1.00 0.00 H new ATOM 0 HA THR A 83 0.471 9.451 -19.541 1.00 0.00 H new ATOM 0 HB THR A 83 -0.973 9.269 -16.838 1.00 0.00 H new ATOM 0 HG1 THR A 83 -2.867 8.970 -18.156 1.00 0.00 H new ATOM 0 HG21 THR A 83 -2.203 11.246 -17.685 1.00 0.00 H new ATOM 0 HG22 THR A 83 -0.452 11.560 -17.625 1.00 0.00 H new ATOM 0 HG23 THR A 83 -1.239 11.206 -19.181 1.00 0.00 H new ATOM 533 N HIS A 84 2.373 10.499 -18.400 1.00 0.00 N ATOM 534 CA HIS A 84 3.507 11.177 -17.703 1.00 0.00 C ATOM 535 C HIS A 84 3.056 12.531 -17.152 1.00 0.00 C ATOM 536 O HIS A 84 3.149 13.544 -17.820 1.00 0.00 O ATOM 537 CB HIS A 84 4.577 11.363 -18.779 1.00 0.00 C ATOM 538 CG HIS A 84 5.941 11.254 -18.154 1.00 0.00 C ATOM 539 ND1 HIS A 84 7.006 10.651 -18.805 1.00 0.00 N ATOM 540 CD2 HIS A 84 6.429 11.664 -16.938 1.00 0.00 C ATOM 541 CE1 HIS A 84 8.071 10.715 -17.986 1.00 0.00 C ATOM 542 NE2 HIS A 84 7.775 11.323 -16.834 1.00 0.00 N ATOM 0 H HIS A 84 2.336 10.647 -19.408 1.00 0.00 H new ATOM 0 HA HIS A 84 3.877 10.599 -16.856 1.00 0.00 H new ATOM 0 HB2 HIS A 84 4.460 10.609 -19.557 1.00 0.00 H new ATOM 0 HB3 HIS A 84 4.461 12.335 -19.258 1.00 0.00 H new ATOM 0 HD2 HIS A 84 5.856 12.174 -16.178 1.00 0.00 H new ATOM 0 HE1 HIS A 84 9.047 10.322 -18.230 1.00 0.00 H new ATOM 0 HE2 HIS A 84 8.400 11.499 -16.048 1.00 0.00 H new ATOM 550 N LYS A 85 2.567 12.555 -15.937 1.00 0.00 N ATOM 551 CA LYS A 85 2.107 13.840 -15.334 1.00 0.00 C ATOM 552 C LYS A 85 3.296 14.606 -14.748 1.00 0.00 C ATOM 553 O LYS A 85 3.767 14.305 -13.666 1.00 0.00 O ATOM 554 CB LYS A 85 1.133 13.434 -14.227 1.00 0.00 C ATOM 555 CG LYS A 85 -0.230 13.107 -14.839 1.00 0.00 C ATOM 556 CD LYS A 85 -0.843 14.378 -15.431 1.00 0.00 C ATOM 557 CE LYS A 85 -2.344 14.171 -15.643 1.00 0.00 C ATOM 558 NZ LYS A 85 -2.735 15.202 -16.646 1.00 0.00 N ATOM 0 H LYS A 85 2.467 11.737 -15.337 1.00 0.00 H new ATOM 0 HA LYS A 85 1.638 14.495 -16.069 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.519 12.568 -13.689 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.033 14.242 -13.502 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.120 12.349 -15.614 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -0.892 12.692 -14.079 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -0.673 15.222 -14.763 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -0.361 14.619 -16.378 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -2.557 13.166 -16.006 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -2.896 14.297 -14.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -3.753 15.125 -16.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -2.527 16.149 -16.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -2.198 15.053 -17.524 1.00 0.00 H new