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 180:sc= 0.0138 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.225 K(o=-0.21,f=1.2) USER MOD Set 2.1: A 57 ASN : amide:sc= -1.27 K(o=-7.2,f=-9.9!) USER MOD Set 2.2: A 84 HIS : no HD1:sc= -5.97! C(o=-7.2!,f=-6.9!) USER MOD Single : A 49 GLN : amide:sc= -0.249 K(o=-0.25,f=-2.5!) USER MOD Single : A 52 SER OG : rot 180:sc= -0.0655 USER MOD Single : A 53 SER OG : rot -31:sc= 0.412 USER MOD Single : A 56 GLN : amide:sc= -0.158 K(o=-0.16,f=-2.8!) 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= -0.316 X(o=-0.32,f=-0.051) USER MOD Single : A 66 GLN : amide:sc= -0.174 K(o=-0.17,f=-1.6!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0251 USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 49 -1.679 -11.780 -14.578 1.00 0.00 N ATOM 46 CA GLN A 49 -1.960 -10.474 -15.248 1.00 0.00 C ATOM 47 C GLN A 49 -0.709 -9.594 -15.234 1.00 0.00 C ATOM 48 O GLN A 49 -0.386 -8.942 -16.209 1.00 0.00 O ATOM 49 CB GLN A 49 -3.074 -9.834 -14.419 1.00 0.00 C ATOM 50 CG GLN A 49 -4.326 -10.713 -14.470 1.00 0.00 C ATOM 51 CD GLN A 49 -5.251 -10.224 -15.586 1.00 0.00 C ATOM 52 OE1 GLN A 49 -5.233 -9.062 -15.942 1.00 0.00 O ATOM 53 NE2 GLN A 49 -6.066 -11.067 -16.158 1.00 0.00 N ATOM 0 HA GLN A 49 -2.249 -10.599 -16.291 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.747 -9.710 -13.387 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.300 -8.839 -14.803 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.046 -11.752 -14.645 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.846 -10.679 -13.512 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.082 -12.042 -15.860 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -6.687 -10.751 -16.903 1.00 0.00 H new ATOM 62 N CYS A 50 -0.005 -9.572 -14.131 1.00 0.00 N ATOM 63 CA CYS A 50 1.231 -8.733 -14.039 1.00 0.00 C ATOM 64 C CYS A 50 2.320 -9.270 -14.978 1.00 0.00 C ATOM 65 O CYS A 50 3.238 -8.557 -15.337 1.00 0.00 O ATOM 66 CB CYS A 50 1.682 -8.843 -12.581 1.00 0.00 C ATOM 67 SG CYS A 50 3.093 -7.745 -12.298 1.00 0.00 S ATOM 0 H CYS A 50 -0.232 -10.099 -13.288 1.00 0.00 H new ATOM 0 HA CYS A 50 1.043 -7.700 -14.333 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.861 -8.577 -11.915 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.957 -9.872 -12.352 1.00 0.00 H new ATOM 72 N ALA A 51 2.227 -10.515 -15.376 1.00 0.00 N ATOM 73 CA ALA A 51 3.260 -11.093 -16.289 1.00 0.00 C ATOM 74 C ALA A 51 2.874 -10.856 -17.753 1.00 0.00 C ATOM 75 O ALA A 51 2.888 -11.766 -18.561 1.00 0.00 O ATOM 76 CB ALA A 51 3.272 -12.590 -15.973 1.00 0.00 C ATOM 0 H ALA A 51 1.480 -11.156 -15.108 1.00 0.00 H new ATOM 0 HA ALA A 51 4.239 -10.635 -16.145 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.007 -13.089 -16.604 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.532 -12.739 -14.925 1.00 0.00 H new ATOM 0 HB3 ALA A 51 2.285 -13.010 -16.165 1.00 0.00 H new ATOM 82 N SER A 52 2.535 -9.639 -18.098 1.00 0.00 N ATOM 83 CA SER A 52 2.152 -9.333 -19.510 1.00 0.00 C ATOM 84 C SER A 52 2.507 -7.883 -19.863 1.00 0.00 C ATOM 85 O SER A 52 1.956 -7.312 -20.784 1.00 0.00 O ATOM 86 CB SER A 52 0.638 -9.540 -19.561 1.00 0.00 C ATOM 87 OG SER A 52 0.348 -10.922 -19.398 1.00 0.00 O ATOM 0 H SER A 52 2.507 -8.843 -17.461 1.00 0.00 H new ATOM 0 HA SER A 52 2.678 -9.967 -20.224 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.153 -8.960 -18.776 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.242 -9.183 -20.512 1.00 0.00 H new ATOM 0 HG SER A 52 -0.622 -11.059 -19.428 1.00 0.00 H new ATOM 93 N SER A 53 3.422 -7.284 -19.135 1.00 0.00 N ATOM 94 CA SER A 53 3.827 -5.865 -19.416 1.00 0.00 C ATOM 95 C SER A 53 2.596 -4.947 -19.562 1.00 0.00 C ATOM 96 O SER A 53 2.486 -4.222 -20.532 1.00 0.00 O ATOM 97 CB SER A 53 4.621 -5.931 -20.725 1.00 0.00 C ATOM 98 OG SER A 53 3.728 -5.941 -21.831 1.00 0.00 O ATOM 0 H SER A 53 3.910 -7.720 -18.352 1.00 0.00 H new ATOM 0 HA SER A 53 4.415 -5.445 -18.600 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.293 -5.076 -20.797 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.242 -6.827 -20.739 1.00 0.00 H new ATOM 0 HG SER A 53 2.896 -6.391 -21.575 1.00 0.00 H new ATOM 104 N PRO A 54 1.702 -4.999 -18.595 1.00 0.00 N ATOM 105 CA PRO A 54 0.487 -4.150 -18.652 1.00 0.00 C ATOM 106 C PRO A 54 0.840 -2.695 -18.330 1.00 0.00 C ATOM 107 O PRO A 54 0.455 -1.783 -19.039 1.00 0.00 O ATOM 108 CB PRO A 54 -0.417 -4.737 -17.572 1.00 0.00 C ATOM 109 CG PRO A 54 0.509 -5.404 -16.606 1.00 0.00 C ATOM 110 CD PRO A 54 1.729 -5.834 -17.381 1.00 0.00 C ATOM 0 HA PRO A 54 0.017 -4.143 -19.635 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -1.003 -3.959 -17.083 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -1.125 -5.450 -17.995 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.785 -4.720 -15.803 1.00 0.00 H new ATOM 0 HG3 PRO A 54 0.026 -6.263 -16.141 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.642 -5.673 -16.808 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.690 -6.895 -17.627 1.00 0.00 H new ATOM 118 N CYS A 55 1.566 -2.476 -17.264 1.00 0.00 N ATOM 119 CA CYS A 55 1.947 -1.083 -16.885 1.00 0.00 C ATOM 120 C CYS A 55 3.179 -0.639 -17.678 1.00 0.00 C ATOM 121 O CYS A 55 3.882 -1.451 -18.249 1.00 0.00 O ATOM 122 CB CYS A 55 2.249 -1.153 -15.387 1.00 0.00 C ATOM 123 SG CYS A 55 0.721 -1.540 -14.497 1.00 0.00 S ATOM 0 H CYS A 55 1.912 -3.204 -16.639 1.00 0.00 H new ATOM 0 HA CYS A 55 1.162 -0.359 -17.103 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.003 -1.915 -15.190 1.00 0.00 H new ATOM 0 HB3 CYS A 55 2.657 -0.204 -15.040 1.00 0.00 H new ATOM 128 N GLN A 56 3.435 0.646 -17.732 1.00 0.00 N ATOM 129 CA GLN A 56 4.616 1.144 -18.509 1.00 0.00 C ATOM 130 C GLN A 56 5.340 2.254 -17.740 1.00 0.00 C ATOM 131 O GLN A 56 5.170 2.410 -16.546 1.00 0.00 O ATOM 132 CB GLN A 56 4.035 1.703 -19.817 1.00 0.00 C ATOM 133 CG GLN A 56 3.167 0.642 -20.506 1.00 0.00 C ATOM 134 CD GLN A 56 3.165 0.870 -22.020 1.00 0.00 C ATOM 135 OE1 GLN A 56 3.989 1.595 -22.543 1.00 0.00 O ATOM 136 NE2 GLN A 56 2.266 0.272 -22.753 1.00 0.00 N ATOM 0 H GLN A 56 2.881 1.369 -17.274 1.00 0.00 H new ATOM 0 HA GLN A 56 5.343 0.351 -18.686 1.00 0.00 H new ATOM 0 HB2 GLN A 56 3.439 2.592 -19.609 1.00 0.00 H new ATOM 0 HB3 GLN A 56 4.843 2.010 -20.481 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.548 -0.354 -20.280 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.148 0.688 -20.122 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.574 -0.337 -22.316 1.00 0.00 H new ATOM 0 HE22 GLN A 56 2.255 0.413 -23.763 1.00 0.00 H new ATOM 145 N ASN A 57 6.146 3.028 -18.427 1.00 0.00 N ATOM 146 CA ASN A 57 6.898 4.146 -17.767 1.00 0.00 C ATOM 147 C ASN A 57 7.691 3.640 -16.556 1.00 0.00 C ATOM 148 O ASN A 57 7.671 4.238 -15.498 1.00 0.00 O ATOM 149 CB ASN A 57 5.830 5.152 -17.331 1.00 0.00 C ATOM 150 CG ASN A 57 5.315 5.906 -18.557 1.00 0.00 C ATOM 151 OD1 ASN A 57 6.022 6.709 -19.132 1.00 0.00 O ATOM 152 ND2 ASN A 57 4.104 5.680 -18.986 1.00 0.00 N ATOM 0 H ASN A 57 6.318 2.933 -19.428 1.00 0.00 H new ATOM 0 HA ASN A 57 7.626 4.592 -18.445 1.00 0.00 H new ATOM 0 HB2 ASN A 57 5.008 4.635 -16.836 1.00 0.00 H new ATOM 0 HB3 ASN A 57 6.248 5.853 -16.608 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.751 6.177 -19.804 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.510 5.006 -18.504 1.00 0.00 H new ATOM 159 N GLY A 58 8.394 2.545 -16.711 1.00 0.00 N ATOM 160 CA GLY A 58 9.200 1.994 -15.579 1.00 0.00 C ATOM 161 C GLY A 58 8.288 1.684 -14.389 1.00 0.00 C ATOM 162 O GLY A 58 8.714 1.712 -13.250 1.00 0.00 O ATOM 0 H GLY A 58 8.444 2.008 -17.576 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.717 1.089 -15.897 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.966 2.712 -15.284 1.00 0.00 H new ATOM 166 N GLY A 59 7.040 1.387 -14.646 1.00 0.00 N ATOM 167 CA GLY A 59 6.097 1.074 -13.534 1.00 0.00 C ATOM 168 C GLY A 59 6.470 -0.273 -12.914 1.00 0.00 C ATOM 169 O GLY A 59 6.757 -1.227 -13.614 1.00 0.00 O ATOM 0 H GLY A 59 6.634 1.348 -15.581 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.136 1.858 -12.778 1.00 0.00 H new ATOM 0 HA3 GLY A 59 5.074 1.043 -13.908 1.00 0.00 H new ATOM 173 N SER A 60 6.467 -0.359 -11.608 1.00 0.00 N ATOM 174 CA SER A 60 6.820 -1.644 -10.936 1.00 0.00 C ATOM 175 C SER A 60 5.560 -2.490 -10.737 1.00 0.00 C ATOM 176 O SER A 60 4.757 -2.224 -9.863 1.00 0.00 O ATOM 177 CB SER A 60 7.416 -1.237 -9.590 1.00 0.00 C ATOM 178 OG SER A 60 8.548 -0.405 -9.811 1.00 0.00 O ATOM 0 H SER A 60 6.234 0.408 -10.977 1.00 0.00 H new ATOM 0 HA SER A 60 7.518 -2.243 -11.521 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.672 -0.708 -8.995 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.706 -2.123 -9.025 1.00 0.00 H new ATOM 0 HG SER A 60 8.933 -0.140 -8.949 1.00 0.00 H new ATOM 183 N CYS A 61 5.382 -3.501 -11.548 1.00 0.00 N ATOM 184 CA CYS A 61 4.172 -4.367 -11.424 1.00 0.00 C ATOM 185 C CYS A 61 4.441 -5.527 -10.458 1.00 0.00 C ATOM 186 O CYS A 61 5.559 -5.986 -10.320 1.00 0.00 O ATOM 187 CB CYS A 61 3.919 -4.889 -12.842 1.00 0.00 C ATOM 188 SG CYS A 61 2.430 -5.921 -12.862 1.00 0.00 S ATOM 0 H CYS A 61 6.026 -3.765 -12.294 1.00 0.00 H new ATOM 0 HA CYS A 61 3.313 -3.826 -11.028 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.802 -4.053 -13.531 1.00 0.00 H new ATOM 0 HB3 CYS A 61 4.777 -5.467 -13.185 1.00 0.00 H new ATOM 193 N LYS A 62 3.417 -6.000 -9.797 1.00 0.00 N ATOM 194 CA LYS A 62 3.589 -7.132 -8.840 1.00 0.00 C ATOM 195 C LYS A 62 2.399 -8.091 -8.953 1.00 0.00 C ATOM 196 O LYS A 62 1.263 -7.670 -9.072 1.00 0.00 O ATOM 197 CB LYS A 62 3.633 -6.481 -7.449 1.00 0.00 C ATOM 198 CG LYS A 62 4.926 -6.878 -6.730 1.00 0.00 C ATOM 199 CD LYS A 62 4.651 -7.052 -5.235 1.00 0.00 C ATOM 200 CE LYS A 62 5.978 -7.185 -4.484 1.00 0.00 C ATOM 201 NZ LYS A 62 6.200 -8.652 -4.353 1.00 0.00 N ATOM 0 H LYS A 62 2.463 -5.648 -9.880 1.00 0.00 H new ATOM 0 HA LYS A 62 4.490 -7.713 -9.039 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.577 -5.397 -7.543 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.769 -6.795 -6.863 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.316 -7.806 -7.148 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.688 -6.114 -6.883 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.090 -6.198 -4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.036 -7.936 -5.068 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.791 -6.710 -5.032 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.929 -6.704 -3.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 7.092 -8.824 -3.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.413 -9.076 -3.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.249 -9.081 -5.299 1.00 0.00 H new ATOM 215 N ASP A 63 2.654 -9.374 -8.923 1.00 0.00 N ATOM 216 CA ASP A 63 1.540 -10.366 -9.033 1.00 0.00 C ATOM 217 C ASP A 63 0.863 -10.562 -7.671 1.00 0.00 C ATOM 218 O ASP A 63 1.487 -10.972 -6.712 1.00 0.00 O ATOM 219 CB ASP A 63 2.201 -11.668 -9.506 1.00 0.00 C ATOM 220 CG ASP A 63 3.259 -12.121 -8.493 1.00 0.00 C ATOM 221 OD1 ASP A 63 4.359 -11.597 -8.541 1.00 0.00 O ATOM 222 OD2 ASP A 63 2.948 -12.985 -7.689 1.00 0.00 O ATOM 0 H ASP A 63 3.585 -9.779 -8.827 1.00 0.00 H new ATOM 0 HA ASP A 63 0.764 -10.035 -9.724 1.00 0.00 H new ATOM 0 HB2 ASP A 63 1.446 -12.445 -9.627 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.662 -11.517 -10.482 1.00 0.00 H new ATOM 227 N GLN A 64 -0.410 -10.270 -7.589 1.00 0.00 N ATOM 228 CA GLN A 64 -1.141 -10.436 -6.297 1.00 0.00 C ATOM 229 C GLN A 64 -2.387 -11.302 -6.505 1.00 0.00 C ATOM 230 O GLN A 64 -2.537 -11.950 -7.523 1.00 0.00 O ATOM 231 CB GLN A 64 -1.535 -9.019 -5.881 1.00 0.00 C ATOM 232 CG GLN A 64 -0.274 -8.205 -5.580 1.00 0.00 C ATOM 233 CD GLN A 64 -0.584 -7.161 -4.506 1.00 0.00 C ATOM 234 OE1 GLN A 64 0.064 -7.116 -3.480 1.00 0.00 O ATOM 235 NE2 GLN A 64 -1.556 -6.312 -4.701 1.00 0.00 N ATOM 0 H GLN A 64 -0.976 -9.923 -8.363 1.00 0.00 H new ATOM 0 HA GLN A 64 -0.534 -10.929 -5.537 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.108 -8.541 -6.676 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -2.178 -9.052 -5.001 1.00 0.00 H new ATOM 0 HG2 GLN A 64 0.525 -8.864 -5.241 1.00 0.00 H new ATOM 0 HG3 GLN A 64 0.080 -7.715 -6.487 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.101 -6.349 -5.563 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -1.771 -5.611 -3.992 1.00 0.00 H new ATOM 244 N LEU A 65 -3.279 -11.313 -5.548 1.00 0.00 N ATOM 245 CA LEU A 65 -4.520 -12.134 -5.684 1.00 0.00 C ATOM 246 C LEU A 65 -5.507 -11.446 -6.631 1.00 0.00 C ATOM 247 O LEU A 65 -5.475 -10.245 -6.803 1.00 0.00 O ATOM 248 CB LEU A 65 -5.103 -12.218 -4.272 1.00 0.00 C ATOM 249 CG LEU A 65 -4.653 -13.520 -3.608 1.00 0.00 C ATOM 250 CD1 LEU A 65 -3.306 -13.302 -2.918 1.00 0.00 C ATOM 251 CD2 LEU A 65 -5.693 -13.948 -2.570 1.00 0.00 C ATOM 0 H LEU A 65 -3.202 -10.788 -4.677 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.316 -13.122 -6.098 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.774 -11.364 -3.680 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.191 -12.177 -4.314 1.00 0.00 H new ATOM 0 HG LEU A 65 -4.552 -14.298 -4.365 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.985 -14.230 -2.445 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -2.565 -12.996 -3.656 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -3.407 -12.524 -2.161 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -5.373 -14.876 -2.096 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.793 -13.170 -1.813 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -6.654 -14.103 -3.060 1.00 0.00 H new ATOM 263 N GLN A 66 -6.384 -12.206 -7.242 1.00 0.00 N ATOM 264 CA GLN A 66 -7.392 -11.624 -8.189 1.00 0.00 C ATOM 265 C GLN A 66 -6.696 -10.840 -9.316 1.00 0.00 C ATOM 266 O GLN A 66 -6.445 -11.377 -10.379 1.00 0.00 O ATOM 267 CB GLN A 66 -8.287 -10.710 -7.338 1.00 0.00 C ATOM 268 CG GLN A 66 -9.420 -11.534 -6.723 1.00 0.00 C ATOM 269 CD GLN A 66 -10.638 -10.637 -6.494 1.00 0.00 C ATOM 270 OE1 GLN A 66 -10.912 -9.752 -7.281 1.00 0.00 O ATOM 271 NE2 GLN A 66 -11.385 -10.828 -5.443 1.00 0.00 N ATOM 0 H GLN A 66 -6.446 -13.217 -7.124 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.979 -12.400 -8.680 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.699 -10.237 -6.552 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.698 -9.910 -7.954 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -9.683 -12.360 -7.384 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -9.095 -11.971 -5.779 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -11.156 -11.570 -4.782 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -12.199 -10.235 -5.281 1.00 0.00 H new ATOM 280 N SER A 67 -6.385 -9.582 -9.101 1.00 0.00 N ATOM 281 CA SER A 67 -5.711 -8.779 -10.165 1.00 0.00 C ATOM 282 C SER A 67 -4.234 -8.565 -9.816 1.00 0.00 C ATOM 283 O SER A 67 -3.656 -9.313 -9.050 1.00 0.00 O ATOM 284 CB SER A 67 -6.458 -7.447 -10.186 1.00 0.00 C ATOM 285 OG SER A 67 -7.858 -7.693 -10.175 1.00 0.00 O ATOM 0 H SER A 67 -6.570 -9.079 -8.233 1.00 0.00 H new ATOM 0 HA SER A 67 -5.735 -9.276 -11.135 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.176 -6.845 -9.322 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.184 -6.877 -11.074 1.00 0.00 H new ATOM 0 HG SER A 67 -8.340 -6.840 -10.187 1.00 0.00 H new ATOM 291 N TYR A 68 -3.625 -7.549 -10.373 1.00 0.00 N ATOM 292 CA TYR A 68 -2.185 -7.277 -10.079 1.00 0.00 C ATOM 293 C TYR A 68 -2.026 -5.885 -9.460 1.00 0.00 C ATOM 294 O TYR A 68 -2.996 -5.241 -9.106 1.00 0.00 O ATOM 295 CB TYR A 68 -1.472 -7.359 -11.437 1.00 0.00 C ATOM 296 CG TYR A 68 -2.049 -6.336 -12.393 1.00 0.00 C ATOM 297 CD1 TYR A 68 -1.525 -5.039 -12.428 1.00 0.00 C ATOM 298 CD2 TYR A 68 -3.103 -6.688 -13.244 1.00 0.00 C ATOM 299 CE1 TYR A 68 -2.057 -4.092 -13.313 1.00 0.00 C ATOM 300 CE2 TYR A 68 -3.635 -5.742 -14.128 1.00 0.00 C ATOM 301 CZ TYR A 68 -3.111 -4.444 -14.164 1.00 0.00 C ATOM 302 OH TYR A 68 -3.635 -3.511 -15.035 1.00 0.00 O ATOM 0 H TYR A 68 -4.064 -6.894 -11.020 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.768 -7.987 -9.365 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.404 -7.184 -11.306 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.582 -8.360 -11.854 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -0.710 -4.768 -11.773 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -3.506 -7.690 -13.219 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -1.654 -3.090 -13.339 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -4.450 -6.013 -14.783 1.00 0.00 H new ATOM 0 HH TYR A 68 -4.359 -3.919 -15.554 1.00 0.00 H new ATOM 312 N ILE A 69 -0.810 -5.423 -9.324 1.00 0.00 N ATOM 313 CA ILE A 69 -0.582 -4.077 -8.722 1.00 0.00 C ATOM 314 C ILE A 69 0.651 -3.412 -9.349 1.00 0.00 C ATOM 315 O ILE A 69 1.650 -4.057 -9.605 1.00 0.00 O ATOM 316 CB ILE A 69 -0.375 -4.353 -7.228 1.00 0.00 C ATOM 317 CG1 ILE A 69 -0.246 -3.028 -6.474 1.00 0.00 C ATOM 318 CG2 ILE A 69 0.892 -5.191 -7.011 1.00 0.00 C ATOM 319 CD1 ILE A 69 -0.922 -3.155 -5.107 1.00 0.00 C ATOM 0 H ILE A 69 0.035 -5.921 -9.604 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.412 -3.391 -8.894 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.234 -4.907 -6.851 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.805 -2.768 -6.350 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -0.707 -2.224 -7.047 1.00 0.00 H new ATOM 0 HG21 ILE A 69 1.026 -5.379 -5.946 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.795 -6.140 -7.538 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.756 -4.650 -7.395 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -0.832 -2.212 -4.567 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -1.976 -3.395 -5.243 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -0.440 -3.948 -4.535 1.00 0.00 H new ATOM 331 N CYS A 70 0.580 -2.129 -9.598 1.00 0.00 N ATOM 332 CA CYS A 70 1.741 -1.416 -10.211 1.00 0.00 C ATOM 333 C CYS A 70 2.143 -0.208 -9.360 1.00 0.00 C ATOM 334 O CYS A 70 1.363 0.701 -9.151 1.00 0.00 O ATOM 335 CB CYS A 70 1.248 -0.959 -11.584 1.00 0.00 C ATOM 336 SG CYS A 70 1.342 -2.338 -12.750 1.00 0.00 S ATOM 0 H CYS A 70 -0.233 -1.544 -9.403 1.00 0.00 H new ATOM 0 HA CYS A 70 2.620 -2.057 -10.282 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.222 -0.599 -11.512 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.854 -0.126 -11.941 1.00 0.00 H new ATOM 341 N PHE A 71 3.360 -0.191 -8.880 1.00 0.00 N ATOM 342 CA PHE A 71 3.829 0.960 -8.053 1.00 0.00 C ATOM 343 C PHE A 71 4.612 1.935 -8.935 1.00 0.00 C ATOM 344 O PHE A 71 5.739 1.673 -9.312 1.00 0.00 O ATOM 345 CB PHE A 71 4.741 0.346 -6.988 1.00 0.00 C ATOM 346 CG PHE A 71 3.950 -0.613 -6.131 1.00 0.00 C ATOM 347 CD1 PHE A 71 3.115 -0.124 -5.120 1.00 0.00 C ATOM 348 CD2 PHE A 71 4.053 -1.992 -6.347 1.00 0.00 C ATOM 349 CE1 PHE A 71 2.383 -1.014 -4.324 1.00 0.00 C ATOM 350 CE2 PHE A 71 3.320 -2.883 -5.553 1.00 0.00 C ATOM 351 CZ PHE A 71 2.485 -2.392 -4.541 1.00 0.00 C ATOM 0 H PHE A 71 4.051 -0.927 -9.026 1.00 0.00 H new ATOM 0 HA PHE A 71 3.006 1.515 -7.602 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.571 -0.176 -7.464 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.172 1.132 -6.368 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.035 0.940 -4.954 1.00 0.00 H new ATOM 0 HD2 PHE A 71 4.698 -2.369 -7.127 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.740 -0.636 -3.543 1.00 0.00 H new ATOM 0 HE2 PHE A 71 3.398 -3.947 -5.721 1.00 0.00 H new ATOM 0 HZ PHE A 71 1.920 -3.078 -3.928 1.00 0.00 H new ATOM 361 N CYS A 72 4.018 3.051 -9.274 1.00 0.00 N ATOM 362 CA CYS A 72 4.718 4.043 -10.143 1.00 0.00 C ATOM 363 C CYS A 72 5.051 5.310 -9.353 1.00 0.00 C ATOM 364 O CYS A 72 4.905 5.358 -8.145 1.00 0.00 O ATOM 365 CB CYS A 72 3.726 4.358 -11.262 1.00 0.00 C ATOM 366 SG CYS A 72 3.412 2.863 -12.232 1.00 0.00 S ATOM 0 H CYS A 72 3.077 3.318 -8.986 1.00 0.00 H new ATOM 0 HA CYS A 72 5.662 3.655 -10.527 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.793 4.733 -10.840 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.124 5.144 -11.904 1.00 0.00 H new ATOM 371 N LEU A 73 5.498 6.335 -10.031 1.00 0.00 N ATOM 372 CA LEU A 73 5.845 7.610 -9.338 1.00 0.00 C ATOM 373 C LEU A 73 4.601 8.506 -9.224 1.00 0.00 C ATOM 374 O LEU A 73 3.629 8.295 -9.924 1.00 0.00 O ATOM 375 CB LEU A 73 6.901 8.265 -10.231 1.00 0.00 C ATOM 376 CG LEU A 73 8.139 7.368 -10.300 1.00 0.00 C ATOM 377 CD1 LEU A 73 8.851 7.581 -11.638 1.00 0.00 C ATOM 378 CD2 LEU A 73 9.089 7.725 -9.155 1.00 0.00 C ATOM 0 H LEU A 73 5.638 6.343 -11.041 1.00 0.00 H new ATOM 0 HA LEU A 73 6.211 7.447 -8.324 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.498 8.425 -11.231 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.170 9.244 -9.836 1.00 0.00 H new ATOM 0 HG LEU A 73 7.837 6.324 -10.212 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.733 6.942 -11.687 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.174 7.329 -12.454 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.154 8.624 -11.727 1.00 0.00 H new ATOM 0 HD21 LEU A 73 9.972 7.087 -9.202 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.390 8.769 -9.244 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.583 7.574 -8.202 1.00 0.00 H new ATOM 390 N PRO A 74 4.663 9.488 -8.349 1.00 0.00 N ATOM 391 CA PRO A 74 3.508 10.406 -8.172 1.00 0.00 C ATOM 392 C PRO A 74 3.283 11.249 -9.433 1.00 0.00 C ATOM 393 O PRO A 74 2.227 11.824 -9.618 1.00 0.00 O ATOM 394 CB PRO A 74 3.917 11.277 -6.985 1.00 0.00 C ATOM 395 CG PRO A 74 5.409 11.220 -6.969 1.00 0.00 C ATOM 396 CD PRO A 74 5.782 9.849 -7.463 1.00 0.00 C ATOM 0 HA PRO A 74 2.568 9.881 -8.000 1.00 0.00 H new ATOM 0 HB2 PRO A 74 3.561 12.300 -7.104 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.496 10.899 -6.053 1.00 0.00 H new ATOM 0 HG2 PRO A 74 5.835 11.993 -7.608 1.00 0.00 H new ATOM 0 HG3 PRO A 74 5.794 11.390 -5.964 1.00 0.00 H new ATOM 0 HD2 PRO A 74 6.731 9.860 -7.999 1.00 0.00 H new ATOM 0 HD3 PRO A 74 5.888 9.141 -6.641 1.00 0.00 H new ATOM 404 N ALA A 75 4.261 11.321 -10.306 1.00 0.00 N ATOM 405 CA ALA A 75 4.095 12.118 -11.557 1.00 0.00 C ATOM 406 C ALA A 75 3.602 11.222 -12.701 1.00 0.00 C ATOM 407 O ALA A 75 3.718 11.574 -13.860 1.00 0.00 O ATOM 408 CB ALA A 75 5.490 12.662 -11.867 1.00 0.00 C ATOM 0 H ALA A 75 5.166 10.861 -10.203 1.00 0.00 H new ATOM 0 HA ALA A 75 3.361 12.915 -11.442 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.453 13.262 -12.777 1.00 0.00 H new ATOM 0 HB2 ALA A 75 5.832 13.281 -11.038 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.181 11.831 -12.008 1.00 0.00 H new ATOM 414 N PHE A 76 3.052 10.071 -12.388 1.00 0.00 N ATOM 415 CA PHE A 76 2.553 9.161 -13.463 1.00 0.00 C ATOM 416 C PHE A 76 1.145 8.663 -13.133 1.00 0.00 C ATOM 417 O PHE A 76 0.856 8.286 -12.013 1.00 0.00 O ATOM 418 CB PHE A 76 3.544 7.998 -13.487 1.00 0.00 C ATOM 419 CG PHE A 76 4.770 8.411 -14.259 1.00 0.00 C ATOM 420 CD1 PHE A 76 5.700 9.282 -13.681 1.00 0.00 C ATOM 421 CD2 PHE A 76 4.973 7.930 -15.557 1.00 0.00 C ATOM 422 CE1 PHE A 76 6.834 9.671 -14.398 1.00 0.00 C ATOM 423 CE2 PHE A 76 6.107 8.322 -16.277 1.00 0.00 C ATOM 424 CZ PHE A 76 7.037 9.191 -15.698 1.00 0.00 C ATOM 0 H PHE A 76 2.929 9.726 -11.436 1.00 0.00 H new ATOM 0 HA PHE A 76 2.488 9.663 -14.429 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.817 7.716 -12.470 1.00 0.00 H new ATOM 0 HB3 PHE A 76 3.086 7.123 -13.948 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.541 9.654 -12.680 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.255 7.257 -16.003 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.553 10.341 -13.950 1.00 0.00 H new ATOM 0 HE2 PHE A 76 6.264 7.953 -17.280 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.913 9.492 -16.254 1.00 0.00 H new ATOM 434 N GLU A 77 0.270 8.661 -14.105 1.00 0.00 N ATOM 435 CA GLU A 77 -1.127 8.189 -13.864 1.00 0.00 C ATOM 436 C GLU A 77 -1.587 7.279 -15.007 1.00 0.00 C ATOM 437 O GLU A 77 -0.800 6.858 -15.836 1.00 0.00 O ATOM 438 CB GLU A 77 -1.976 9.465 -13.804 1.00 0.00 C ATOM 439 CG GLU A 77 -1.868 10.232 -15.126 1.00 0.00 C ATOM 440 CD GLU A 77 -2.656 11.539 -15.025 1.00 0.00 C ATOM 441 OE1 GLU A 77 -3.729 11.518 -14.444 1.00 0.00 O ATOM 442 OE2 GLU A 77 -2.173 12.539 -15.529 1.00 0.00 O ATOM 0 H GLU A 77 0.463 8.967 -15.059 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.213 7.605 -12.948 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -3.017 9.209 -13.607 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -1.641 10.096 -12.980 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -0.823 10.442 -15.352 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.255 9.624 -15.944 1.00 0.00 H new ATOM 449 N GLY A 78 -2.858 6.977 -15.052 1.00 0.00 N ATOM 450 CA GLY A 78 -3.389 6.095 -16.131 1.00 0.00 C ATOM 451 C GLY A 78 -3.720 4.721 -15.547 1.00 0.00 C ATOM 452 O GLY A 78 -3.180 4.323 -14.533 1.00 0.00 O ATOM 0 H GLY A 78 -3.554 7.306 -14.383 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.281 6.539 -16.573 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.654 5.995 -16.929 1.00 0.00 H new ATOM 456 N ARG A 79 -4.606 3.994 -16.180 1.00 0.00 N ATOM 457 CA ARG A 79 -4.979 2.639 -15.665 1.00 0.00 C ATOM 458 C ARG A 79 -3.745 1.733 -15.605 1.00 0.00 C ATOM 459 O ARG A 79 -3.686 0.804 -14.822 1.00 0.00 O ATOM 460 CB ARG A 79 -5.996 2.090 -16.669 1.00 0.00 C ATOM 461 CG ARG A 79 -7.412 2.416 -16.191 1.00 0.00 C ATOM 462 CD ARG A 79 -7.835 3.780 -16.738 1.00 0.00 C ATOM 463 NE ARG A 79 -9.151 4.065 -16.089 1.00 0.00 N ATOM 464 CZ ARG A 79 -10.037 4.858 -16.658 1.00 0.00 C ATOM 465 NH1 ARG A 79 -9.730 5.595 -17.698 1.00 0.00 N ATOM 466 NH2 ARG A 79 -11.245 4.919 -16.167 1.00 0.00 N ATOM 0 H ARG A 79 -5.088 4.280 -17.032 1.00 0.00 H new ATOM 0 HA ARG A 79 -5.389 2.686 -14.656 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -5.823 2.526 -17.653 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.875 1.012 -16.773 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -8.107 1.646 -16.527 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -7.447 2.423 -15.102 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.100 4.548 -16.495 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.927 3.759 -17.824 1.00 0.00 H new ATOM 0 HE ARG A 79 -9.368 3.638 -15.189 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -8.787 5.563 -18.085 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -10.434 6.200 -18.120 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -11.494 4.357 -15.353 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -11.940 5.529 -16.598 1.00 0.00 H new ATOM 480 N ASN A 80 -2.761 1.998 -16.429 1.00 0.00 N ATOM 481 CA ASN A 80 -1.528 1.157 -16.427 1.00 0.00 C ATOM 482 C ASN A 80 -0.281 2.046 -16.411 1.00 0.00 C ATOM 483 O ASN A 80 0.698 1.772 -17.079 1.00 0.00 O ATOM 484 CB ASN A 80 -1.599 0.354 -17.726 1.00 0.00 C ATOM 485 CG ASN A 80 -2.745 -0.656 -17.640 1.00 0.00 C ATOM 486 OD1 ASN A 80 -3.572 -0.731 -18.527 1.00 0.00 O ATOM 487 ND2 ASN A 80 -2.829 -1.441 -16.602 1.00 0.00 N ATOM 0 H ASN A 80 -2.760 2.763 -17.104 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.467 0.512 -15.551 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.753 1.024 -18.572 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.656 -0.164 -17.898 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.589 -2.118 -16.535 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -2.135 -1.378 -15.857 1.00 0.00 H new ATOM 494 N CYS A 81 -0.309 3.115 -15.649 1.00 0.00 N ATOM 495 CA CYS A 81 0.872 4.039 -15.575 1.00 0.00 C ATOM 496 C CYS A 81 1.342 4.439 -16.979 1.00 0.00 C ATOM 497 O CYS A 81 2.514 4.669 -17.206 1.00 0.00 O ATOM 498 CB CYS A 81 1.962 3.240 -14.857 1.00 0.00 C ATOM 499 SG CYS A 81 1.610 3.196 -13.082 1.00 0.00 S ATOM 0 H CYS A 81 -1.104 3.390 -15.071 1.00 0.00 H new ATOM 0 HA CYS A 81 0.627 4.964 -15.052 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.006 2.226 -15.255 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.937 3.694 -15.034 1.00 0.00 H new ATOM 504 N GLU A 82 0.434 4.515 -17.919 1.00 0.00 N ATOM 505 CA GLU A 82 0.823 4.894 -19.312 1.00 0.00 C ATOM 506 C GLU A 82 0.630 6.399 -19.545 1.00 0.00 C ATOM 507 O GLU A 82 0.566 6.849 -20.674 1.00 0.00 O ATOM 508 CB GLU A 82 -0.103 4.081 -20.228 1.00 0.00 C ATOM 509 CG GLU A 82 -1.571 4.415 -19.933 1.00 0.00 C ATOM 510 CD GLU A 82 -2.375 4.382 -21.233 1.00 0.00 C ATOM 511 OE1 GLU A 82 -2.348 3.359 -21.898 1.00 0.00 O ATOM 512 OE2 GLU A 82 -3.005 5.380 -21.543 1.00 0.00 O ATOM 0 H GLU A 82 -0.560 4.331 -17.782 1.00 0.00 H new ATOM 0 HA GLU A 82 1.875 4.684 -19.507 1.00 0.00 H new ATOM 0 HB2 GLU A 82 0.124 4.299 -21.272 1.00 0.00 H new ATOM 0 HB3 GLU A 82 0.072 3.015 -20.080 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -1.982 3.699 -19.221 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -1.645 5.400 -19.473 1.00 0.00 H new ATOM 519 N THR A 83 0.536 7.180 -18.493 1.00 0.00 N ATOM 520 CA THR A 83 0.346 8.652 -18.668 1.00 0.00 C ATOM 521 C THR A 83 1.182 9.432 -17.647 1.00 0.00 C ATOM 522 O THR A 83 1.312 9.035 -16.505 1.00 0.00 O ATOM 523 CB THR A 83 -1.146 8.888 -18.429 1.00 0.00 C ATOM 524 OG1 THR A 83 -1.900 8.076 -19.318 1.00 0.00 O ATOM 525 CG2 THR A 83 -1.479 10.360 -18.672 1.00 0.00 C ATOM 0 H THR A 83 0.583 6.861 -17.525 1.00 0.00 H new ATOM 0 HA THR A 83 0.664 8.990 -19.654 1.00 0.00 H new ATOM 0 HB THR A 83 -1.394 8.629 -17.400 1.00 0.00 H new ATOM 0 HG1 THR A 83 -2.857 8.225 -19.165 1.00 0.00 H new ATOM 0 HG21 THR A 83 -2.543 10.525 -18.501 1.00 0.00 H new ATOM 0 HG22 THR A 83 -0.901 10.982 -17.988 1.00 0.00 H new ATOM 0 HG23 THR A 83 -1.231 10.624 -19.700 1.00 0.00 H new ATOM 533 N HIS A 84 1.742 10.543 -18.057 1.00 0.00 N ATOM 534 CA HIS A 84 2.567 11.367 -17.121 1.00 0.00 C ATOM 535 C HIS A 84 1.700 12.456 -16.482 1.00 0.00 C ATOM 536 O HIS A 84 1.119 13.275 -17.169 1.00 0.00 O ATOM 537 CB HIS A 84 3.647 12.002 -18.000 1.00 0.00 C ATOM 538 CG HIS A 84 4.559 10.934 -18.534 1.00 0.00 C ATOM 539 ND1 HIS A 84 4.170 10.063 -19.538 1.00 0.00 N ATOM 540 CD2 HIS A 84 5.850 10.591 -18.219 1.00 0.00 C ATOM 541 CE1 HIS A 84 5.207 9.245 -19.791 1.00 0.00 C ATOM 542 NE2 HIS A 84 6.258 9.524 -19.014 1.00 0.00 N ATOM 0 H HIS A 84 1.663 10.916 -19.003 1.00 0.00 H new ATOM 0 HA HIS A 84 2.993 10.773 -16.312 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.185 12.545 -18.825 1.00 0.00 H new ATOM 0 HB3 HIS A 84 4.220 12.727 -17.422 1.00 0.00 H new ATOM 0 HD2 HIS A 84 6.457 11.075 -17.468 1.00 0.00 H new ATOM 0 HE1 HIS A 84 5.192 8.459 -20.531 1.00 0.00 H new ATOM 0 HE2 HIS A 84 7.164 9.056 -19.005 1.00 0.00 H new ATOM 550 N LYS A 85 1.609 12.474 -15.175 1.00 0.00 N ATOM 551 CA LYS A 85 0.776 13.516 -14.495 1.00 0.00 C ATOM 552 C LYS A 85 1.350 14.909 -14.770 1.00 0.00 C ATOM 553 O LYS A 85 0.627 15.885 -14.838 1.00 0.00 O ATOM 554 CB LYS A 85 0.854 13.193 -13.001 1.00 0.00 C ATOM 555 CG LYS A 85 0.029 11.940 -12.701 1.00 0.00 C ATOM 556 CD LYS A 85 -0.641 12.081 -11.329 1.00 0.00 C ATOM 557 CE LYS A 85 -0.662 10.722 -10.624 1.00 0.00 C ATOM 558 NZ LYS A 85 -2.011 10.634 -9.998 1.00 0.00 N ATOM 0 H LYS A 85 2.074 11.815 -14.551 1.00 0.00 H new ATOM 0 HA LYS A 85 -0.253 13.513 -14.854 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.892 13.036 -12.707 1.00 0.00 H new ATOM 0 HB3 LYS A 85 0.481 14.034 -12.417 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.727 11.797 -13.473 1.00 0.00 H new ATOM 0 HG3 LYS A 85 0.670 11.058 -12.715 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -0.101 12.808 -10.723 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -1.658 12.456 -11.447 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -0.501 9.908 -11.331 1.00 0.00 H new ATOM 0 HE3 LYS A 85 0.126 10.654 -9.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -2.102 9.728 -9.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -2.133 11.418 -9.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -2.741 10.695 -10.736 1.00 0.00 H new