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 30:sc= -0.209 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.0417 K(o=-0.25,f=1.4) USER MOD Single : A 49 GLN : amide:sc= -0.392 X(o=-0.39,f=0) USER MOD Single : A 52 SER OG : rot -53:sc= 1.04 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -1.46 K(o=-1.5,f=-3.2!) USER MOD Single : A 57 ASN : amide:sc= -1.93 X(o=-1.9,f=-1.5) 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= -0.235 X(o=-0.23,f=-0.31) USER MOD Single : A 66 GLN : amide:sc= -0.178 X(o=-0.18,f=-0.28) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= -0.0342 USER MOD Single : A 84 HIS : no HD1:sc= -2.55! X(o=-2.6!,f=-2.3) USER MOD Single : A 85 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 49 -1.411 -12.335 -14.173 1.00 0.00 N ATOM 46 CA GLN A 49 -1.684 -11.200 -15.117 1.00 0.00 C ATOM 47 C GLN A 49 -0.599 -10.120 -15.000 1.00 0.00 C ATOM 48 O GLN A 49 -0.835 -8.959 -15.278 1.00 0.00 O ATOM 49 CB GLN A 49 -3.047 -10.641 -14.697 1.00 0.00 C ATOM 50 CG GLN A 49 -3.589 -9.721 -15.796 1.00 0.00 C ATOM 51 CD GLN A 49 -4.609 -10.479 -16.649 1.00 0.00 C ATOM 52 OE1 GLN A 49 -5.621 -9.930 -17.037 1.00 0.00 O ATOM 53 NE2 GLN A 49 -4.385 -11.727 -16.958 1.00 0.00 N ATOM 0 HA GLN A 49 -1.683 -11.531 -16.155 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -3.746 -11.458 -14.516 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -2.952 -10.089 -13.762 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.055 -8.842 -15.350 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -2.771 -9.365 -16.422 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -3.536 -12.188 -16.633 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -5.059 -12.241 -17.525 1.00 0.00 H new ATOM 62 N CYS A 50 0.585 -10.499 -14.591 1.00 0.00 N ATOM 63 CA CYS A 50 1.692 -9.506 -14.452 1.00 0.00 C ATOM 64 C CYS A 50 2.851 -9.838 -15.409 1.00 0.00 C ATOM 65 O CYS A 50 3.777 -9.061 -15.553 1.00 0.00 O ATOM 66 CB CYS A 50 2.140 -9.631 -12.992 1.00 0.00 C ATOM 67 SG CYS A 50 3.475 -8.453 -12.642 1.00 0.00 S ATOM 0 H CYS A 50 0.833 -11.458 -14.346 1.00 0.00 H new ATOM 0 HA CYS A 50 1.372 -8.494 -14.702 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.296 -9.443 -12.328 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.481 -10.647 -12.795 1.00 0.00 H new ATOM 72 N ALA A 51 2.813 -10.978 -16.062 1.00 0.00 N ATOM 73 CA ALA A 51 3.918 -11.347 -17.001 1.00 0.00 C ATOM 74 C ALA A 51 3.616 -10.862 -18.426 1.00 0.00 C ATOM 75 O ALA A 51 4.158 -11.378 -19.386 1.00 0.00 O ATOM 76 CB ALA A 51 3.976 -12.873 -16.958 1.00 0.00 C ATOM 0 H ALA A 51 2.064 -11.666 -15.984 1.00 0.00 H new ATOM 0 HA ALA A 51 4.864 -10.887 -16.714 1.00 0.00 H new ATOM 0 HB1 ALA A 51 4.765 -13.226 -17.623 1.00 0.00 H new ATOM 0 HB2 ALA A 51 4.186 -13.201 -15.940 1.00 0.00 H new ATOM 0 HB3 ALA A 51 3.019 -13.283 -17.281 1.00 0.00 H new ATOM 82 N SER A 52 2.761 -9.879 -18.575 1.00 0.00 N ATOM 83 CA SER A 52 2.432 -9.368 -19.941 1.00 0.00 C ATOM 84 C SER A 52 2.792 -7.883 -20.066 1.00 0.00 C ATOM 85 O SER A 52 2.265 -7.180 -20.906 1.00 0.00 O ATOM 86 CB SER A 52 0.923 -9.565 -20.082 1.00 0.00 C ATOM 87 OG SER A 52 0.474 -8.920 -21.267 1.00 0.00 O ATOM 0 H SER A 52 2.277 -9.409 -17.809 1.00 0.00 H new ATOM 0 HA SER A 52 2.991 -9.891 -20.717 1.00 0.00 H new ATOM 0 HB2 SER A 52 0.685 -10.628 -20.120 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.408 -9.155 -19.213 1.00 0.00 H new ATOM 0 HG SER A 52 0.776 -7.988 -21.266 1.00 0.00 H new ATOM 93 N SER A 53 3.691 -7.399 -19.237 1.00 0.00 N ATOM 94 CA SER A 53 4.097 -5.954 -19.301 1.00 0.00 C ATOM 95 C SER A 53 2.860 -5.032 -19.296 1.00 0.00 C ATOM 96 O SER A 53 2.725 -4.184 -20.156 1.00 0.00 O ATOM 97 CB SER A 53 4.869 -5.815 -20.615 1.00 0.00 C ATOM 98 OG SER A 53 6.056 -6.593 -20.546 1.00 0.00 O ATOM 0 H SER A 53 4.163 -7.945 -18.516 1.00 0.00 H new ATOM 0 HA SER A 53 4.699 -5.664 -18.439 1.00 0.00 H new ATOM 0 HB2 SER A 53 4.251 -6.146 -21.450 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.116 -4.769 -20.796 1.00 0.00 H new ATOM 0 HG SER A 53 6.552 -6.508 -21.387 1.00 0.00 H new ATOM 104 N PRO A 54 1.991 -5.222 -18.326 1.00 0.00 N ATOM 105 CA PRO A 54 0.769 -4.383 -18.240 1.00 0.00 C ATOM 106 C PRO A 54 1.118 -2.975 -17.750 1.00 0.00 C ATOM 107 O PRO A 54 0.525 -1.999 -18.170 1.00 0.00 O ATOM 108 CB PRO A 54 -0.099 -5.111 -17.217 1.00 0.00 C ATOM 109 CG PRO A 54 0.859 -5.889 -16.374 1.00 0.00 C ATOM 110 CD PRO A 54 2.051 -6.214 -17.237 1.00 0.00 C ATOM 0 HA PRO A 54 0.272 -4.257 -19.202 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -0.672 -4.406 -16.614 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.817 -5.769 -17.707 1.00 0.00 H new ATOM 0 HG2 PRO A 54 1.162 -5.310 -15.502 1.00 0.00 H new ATOM 0 HG3 PRO A 54 0.392 -6.802 -16.004 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.982 -6.134 -16.676 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.998 -7.232 -17.622 1.00 0.00 H new ATOM 118 N CYS A 55 2.075 -2.865 -16.863 1.00 0.00 N ATOM 119 CA CYS A 55 2.466 -1.520 -16.337 1.00 0.00 C ATOM 120 C CYS A 55 3.240 -0.745 -17.408 1.00 0.00 C ATOM 121 O CYS A 55 4.005 -1.314 -18.164 1.00 0.00 O ATOM 122 CB CYS A 55 3.367 -1.796 -15.127 1.00 0.00 C ATOM 123 SG CYS A 55 2.479 -2.786 -13.894 1.00 0.00 S ATOM 0 H CYS A 55 2.603 -3.649 -16.480 1.00 0.00 H new ATOM 0 HA CYS A 55 1.597 -0.921 -16.064 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.266 -2.323 -15.447 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.690 -0.854 -14.683 1.00 0.00 H new ATOM 128 N GLN A 56 3.044 0.548 -17.477 1.00 0.00 N ATOM 129 CA GLN A 56 3.765 1.366 -18.499 1.00 0.00 C ATOM 130 C GLN A 56 4.590 2.465 -17.821 1.00 0.00 C ATOM 131 O GLN A 56 4.589 2.600 -16.613 1.00 0.00 O ATOM 132 CB GLN A 56 2.662 1.983 -19.361 1.00 0.00 C ATOM 133 CG GLN A 56 2.484 1.158 -20.638 1.00 0.00 C ATOM 134 CD GLN A 56 1.844 -0.188 -20.292 1.00 0.00 C ATOM 135 OE1 GLN A 56 2.522 -1.192 -20.204 1.00 0.00 O ATOM 136 NE2 GLN A 56 0.555 -0.251 -20.092 1.00 0.00 N ATOM 0 H GLN A 56 2.415 1.073 -16.869 1.00 0.00 H new ATOM 0 HA GLN A 56 4.460 0.767 -19.087 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.726 2.015 -18.803 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.917 3.012 -19.614 1.00 0.00 H new ATOM 0 HG2 GLN A 56 1.858 1.698 -21.348 1.00 0.00 H new ATOM 0 HG3 GLN A 56 3.449 1.001 -21.119 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -0.014 0.592 -20.166 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.118 -1.143 -19.862 1.00 0.00 H new ATOM 145 N ASN A 57 5.295 3.253 -18.598 1.00 0.00 N ATOM 146 CA ASN A 57 6.131 4.359 -18.023 1.00 0.00 C ATOM 147 C ASN A 57 7.069 3.832 -16.932 1.00 0.00 C ATOM 148 O ASN A 57 7.179 4.409 -15.866 1.00 0.00 O ATOM 149 CB ASN A 57 5.132 5.360 -17.436 1.00 0.00 C ATOM 150 CG ASN A 57 4.490 6.165 -18.568 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.148 6.520 -19.525 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.223 6.470 -18.498 1.00 0.00 N ATOM 0 H ASN A 57 5.328 3.178 -19.615 1.00 0.00 H new ATOM 0 HA ASN A 57 6.767 4.814 -18.782 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.364 4.834 -16.869 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.638 6.030 -16.741 1.00 0.00 H new ATOM 0 HD21 ASN A 57 2.785 7.007 -19.247 1.00 0.00 H new ATOM 0 HD22 ASN A 57 2.670 6.172 -17.694 1.00 0.00 H new ATOM 159 N GLY A 58 7.750 2.743 -17.194 1.00 0.00 N ATOM 160 CA GLY A 58 8.689 2.175 -16.180 1.00 0.00 C ATOM 161 C GLY A 58 7.919 1.803 -14.911 1.00 0.00 C ATOM 162 O GLY A 58 8.443 1.877 -13.815 1.00 0.00 O ATOM 0 H GLY A 58 7.695 2.222 -18.069 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.187 1.294 -16.585 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.467 2.901 -15.945 1.00 0.00 H new ATOM 166 N GLY A 59 6.681 1.405 -15.054 1.00 0.00 N ATOM 167 CA GLY A 59 5.868 1.028 -13.859 1.00 0.00 C ATOM 168 C GLY A 59 6.278 -0.365 -13.378 1.00 0.00 C ATOM 169 O GLY A 59 6.574 -1.241 -14.170 1.00 0.00 O ATOM 0 H GLY A 59 6.197 1.325 -15.948 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.015 1.757 -13.062 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.807 1.040 -14.110 1.00 0.00 H new ATOM 173 N SER A 60 6.292 -0.574 -12.087 1.00 0.00 N ATOM 174 CA SER A 60 6.678 -1.910 -11.541 1.00 0.00 C ATOM 175 C SER A 60 5.437 -2.797 -11.405 1.00 0.00 C ATOM 176 O SER A 60 4.487 -2.447 -10.732 1.00 0.00 O ATOM 177 CB SER A 60 7.285 -1.619 -10.170 1.00 0.00 C ATOM 178 OG SER A 60 8.460 -0.836 -10.334 1.00 0.00 O ATOM 0 H SER A 60 6.052 0.126 -11.385 1.00 0.00 H new ATOM 0 HA SER A 60 7.378 -2.437 -12.189 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.565 -1.089 -9.546 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.524 -2.552 -9.660 1.00 0.00 H new ATOM 0 HG SER A 60 8.852 -0.646 -9.456 1.00 0.00 H new ATOM 183 N CYS A 61 5.440 -3.938 -12.045 1.00 0.00 N ATOM 184 CA CYS A 61 4.262 -4.851 -11.963 1.00 0.00 C ATOM 185 C CYS A 61 4.415 -5.819 -10.787 1.00 0.00 C ATOM 186 O CYS A 61 5.500 -6.277 -10.483 1.00 0.00 O ATOM 187 CB CYS A 61 4.258 -5.609 -13.292 1.00 0.00 C ATOM 188 SG CYS A 61 2.809 -6.693 -13.373 1.00 0.00 S ATOM 0 H CYS A 61 6.210 -4.277 -12.622 1.00 0.00 H new ATOM 0 HA CYS A 61 3.331 -4.309 -11.800 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.244 -4.904 -14.123 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.170 -6.198 -13.389 1.00 0.00 H new ATOM 193 N LYS A 62 3.327 -6.133 -10.132 1.00 0.00 N ATOM 194 CA LYS A 62 3.385 -7.074 -8.975 1.00 0.00 C ATOM 195 C LYS A 62 2.147 -7.974 -8.975 1.00 0.00 C ATOM 196 O LYS A 62 1.047 -7.530 -9.253 1.00 0.00 O ATOM 197 CB LYS A 62 3.404 -6.179 -7.733 1.00 0.00 C ATOM 198 CG LYS A 62 4.425 -6.716 -6.725 1.00 0.00 C ATOM 199 CD LYS A 62 4.865 -5.587 -5.793 1.00 0.00 C ATOM 200 CE LYS A 62 6.064 -6.049 -4.962 1.00 0.00 C ATOM 201 NZ LYS A 62 5.476 -6.592 -3.706 1.00 0.00 N ATOM 0 H LYS A 62 2.397 -5.776 -10.350 1.00 0.00 H new ATOM 0 HA LYS A 62 4.256 -7.728 -9.013 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.658 -5.157 -8.013 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.413 -6.148 -7.280 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.987 -7.529 -6.146 1.00 0.00 H new ATOM 0 HG3 LYS A 62 5.288 -7.126 -7.249 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.131 -4.704 -6.374 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.043 -5.301 -5.137 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.640 -6.810 -5.489 1.00 0.00 H new ATOM 0 HE3 LYS A 62 6.743 -5.222 -4.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.238 -6.929 -3.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.939 -5.844 -3.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.840 -7.382 -3.934 1.00 0.00 H new ATOM 215 N ASP A 63 2.320 -9.234 -8.665 1.00 0.00 N ATOM 216 CA ASP A 63 1.157 -10.173 -8.646 1.00 0.00 C ATOM 217 C ASP A 63 0.276 -9.896 -7.424 1.00 0.00 C ATOM 218 O ASP A 63 0.746 -9.874 -6.302 1.00 0.00 O ATOM 219 CB ASP A 63 1.772 -11.576 -8.557 1.00 0.00 C ATOM 220 CG ASP A 63 1.667 -12.275 -9.915 1.00 0.00 C ATOM 221 OD1 ASP A 63 1.752 -11.590 -10.920 1.00 0.00 O ATOM 222 OD2 ASP A 63 1.504 -13.484 -9.925 1.00 0.00 O ATOM 0 H ASP A 63 3.218 -9.654 -8.424 1.00 0.00 H new ATOM 0 HA ASP A 63 0.526 -10.063 -9.528 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.816 -11.507 -8.253 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.257 -12.161 -7.795 1.00 0.00 H new ATOM 227 N GLN A 64 -0.997 -9.682 -7.639 1.00 0.00 N ATOM 228 CA GLN A 64 -1.919 -9.405 -6.497 1.00 0.00 C ATOM 229 C GLN A 64 -3.142 -10.323 -6.573 1.00 0.00 C ATOM 230 O GLN A 64 -3.175 -11.262 -7.345 1.00 0.00 O ATOM 231 CB GLN A 64 -2.331 -7.943 -6.668 1.00 0.00 C ATOM 232 CG GLN A 64 -1.222 -7.033 -6.137 1.00 0.00 C ATOM 233 CD GLN A 64 -1.098 -7.211 -4.623 1.00 0.00 C ATOM 234 OE1 GLN A 64 -2.061 -7.056 -3.899 1.00 0.00 O ATOM 235 NE2 GLN A 64 0.058 -7.533 -4.109 1.00 0.00 N ATOM 0 H GLN A 64 -1.438 -9.687 -8.559 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.448 -9.584 -5.530 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.519 -7.728 -7.720 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.261 -7.751 -6.132 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.276 -7.275 -6.621 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.445 -5.993 -6.375 1.00 0.00 H new ATOM 0 HE21 GLN A 64 0.867 -7.663 -4.716 1.00 0.00 H new ATOM 0 HE22 GLN A 64 0.152 -7.654 -3.101 1.00 0.00 H new ATOM 244 N LEU A 65 -4.146 -10.055 -5.777 1.00 0.00 N ATOM 245 CA LEU A 65 -5.375 -10.910 -5.798 1.00 0.00 C ATOM 246 C LEU A 65 -6.020 -10.872 -7.188 1.00 0.00 C ATOM 247 O LEU A 65 -6.365 -9.822 -7.688 1.00 0.00 O ATOM 248 CB LEU A 65 -6.315 -10.296 -4.750 1.00 0.00 C ATOM 249 CG LEU A 65 -6.978 -11.400 -3.910 1.00 0.00 C ATOM 250 CD1 LEU A 65 -7.785 -12.335 -4.816 1.00 0.00 C ATOM 251 CD2 LEU A 65 -5.903 -12.205 -3.172 1.00 0.00 C ATOM 0 H LEU A 65 -4.169 -9.281 -5.113 1.00 0.00 H new ATOM 0 HA LEU A 65 -5.153 -11.954 -5.577 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -5.755 -9.623 -4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -7.080 -9.698 -5.245 1.00 0.00 H new ATOM 0 HG LEU A 65 -7.648 -10.938 -3.185 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -8.251 -13.114 -4.212 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -8.558 -11.765 -5.332 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -7.121 -12.793 -5.550 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -6.377 -12.986 -2.578 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -5.227 -12.660 -3.897 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -5.339 -11.542 -2.516 1.00 0.00 H new ATOM 263 N GLN A 66 -6.182 -12.018 -7.806 1.00 0.00 N ATOM 264 CA GLN A 66 -6.804 -12.082 -9.172 1.00 0.00 C ATOM 265 C GLN A 66 -6.021 -11.211 -10.171 1.00 0.00 C ATOM 266 O GLN A 66 -5.158 -11.701 -10.875 1.00 0.00 O ATOM 267 CB GLN A 66 -8.247 -11.583 -9.003 1.00 0.00 C ATOM 268 CG GLN A 66 -9.157 -12.762 -8.652 1.00 0.00 C ATOM 269 CD GLN A 66 -9.310 -13.670 -9.873 1.00 0.00 C ATOM 270 OE1 GLN A 66 -9.689 -13.221 -10.936 1.00 0.00 O ATOM 271 NE2 GLN A 66 -9.027 -14.940 -9.766 1.00 0.00 N ATOM 0 H GLN A 66 -5.908 -12.922 -7.420 1.00 0.00 H new ATOM 0 HA GLN A 66 -6.786 -13.095 -9.574 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.292 -10.828 -8.218 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.589 -11.107 -9.922 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -8.736 -13.324 -7.818 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -10.133 -12.399 -8.331 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -8.709 -15.318 -8.874 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -9.124 -15.554 -10.575 1.00 0.00 H new ATOM 280 N SER A 67 -6.310 -9.932 -10.240 1.00 0.00 N ATOM 281 CA SER A 67 -5.578 -9.045 -11.196 1.00 0.00 C ATOM 282 C SER A 67 -4.173 -8.738 -10.665 1.00 0.00 C ATOM 283 O SER A 67 -3.634 -9.471 -9.856 1.00 0.00 O ATOM 284 CB SER A 67 -6.414 -7.767 -11.276 1.00 0.00 C ATOM 285 OG SER A 67 -7.767 -8.108 -11.550 1.00 0.00 O ATOM 0 H SER A 67 -7.021 -9.466 -9.676 1.00 0.00 H new ATOM 0 HA SER A 67 -5.453 -9.509 -12.174 1.00 0.00 H new ATOM 0 HB2 SER A 67 -6.348 -7.216 -10.338 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.026 -7.113 -12.057 1.00 0.00 H new ATOM 0 HG SER A 67 -8.306 -7.291 -11.600 1.00 0.00 H new ATOM 291 N TYR A 68 -3.580 -7.662 -11.116 1.00 0.00 N ATOM 292 CA TYR A 68 -2.209 -7.298 -10.644 1.00 0.00 C ATOM 293 C TYR A 68 -2.172 -5.836 -10.199 1.00 0.00 C ATOM 294 O TYR A 68 -3.199 -5.195 -10.062 1.00 0.00 O ATOM 295 CB TYR A 68 -1.290 -7.528 -11.852 1.00 0.00 C ATOM 296 CG TYR A 68 -1.736 -6.670 -13.017 1.00 0.00 C ATOM 297 CD1 TYR A 68 -2.730 -7.134 -13.888 1.00 0.00 C ATOM 298 CD2 TYR A 68 -1.155 -5.413 -13.225 1.00 0.00 C ATOM 299 CE1 TYR A 68 -3.142 -6.342 -14.965 1.00 0.00 C ATOM 300 CE2 TYR A 68 -1.568 -4.620 -14.303 1.00 0.00 C ATOM 301 CZ TYR A 68 -2.562 -5.085 -15.172 1.00 0.00 C ATOM 302 OH TYR A 68 -2.969 -4.303 -16.234 1.00 0.00 O ATOM 0 H TYR A 68 -3.988 -7.017 -11.793 1.00 0.00 H new ATOM 0 HA TYR A 68 -1.898 -7.894 -9.786 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.261 -7.287 -11.586 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.308 -8.580 -12.137 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.178 -8.103 -13.728 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -0.388 -5.055 -12.554 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -3.908 -6.700 -15.637 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -1.120 -3.651 -14.464 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.908 -4.493 -16.439 1.00 0.00 H new ATOM 312 N ILE A 69 -0.998 -5.311 -9.961 1.00 0.00 N ATOM 313 CA ILE A 69 -0.892 -3.892 -9.511 1.00 0.00 C ATOM 314 C ILE A 69 0.385 -3.242 -10.059 1.00 0.00 C ATOM 315 O ILE A 69 1.449 -3.833 -10.041 1.00 0.00 O ATOM 316 CB ILE A 69 -0.861 -3.986 -7.982 1.00 0.00 C ATOM 317 CG1 ILE A 69 -0.829 -2.580 -7.377 1.00 0.00 C ATOM 318 CG2 ILE A 69 0.375 -4.770 -7.526 1.00 0.00 C ATOM 319 CD1 ILE A 69 -1.688 -2.553 -6.111 1.00 0.00 C ATOM 0 H ILE A 69 -0.110 -5.803 -10.059 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.715 -3.273 -9.868 1.00 0.00 H new ATOM 0 HB ILE A 69 -1.757 -4.506 -7.643 1.00 0.00 H new ATOM 0 HG12 ILE A 69 0.197 -2.297 -7.140 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.202 -1.853 -8.098 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.387 -4.830 -6.438 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.343 -5.776 -7.945 1.00 0.00 H new ATOM 0 HG23 ILE A 69 1.276 -4.262 -7.871 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.667 -1.553 -5.678 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.715 -2.818 -6.362 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.295 -3.269 -5.389 1.00 0.00 H new ATOM 331 N CYS A 70 0.282 -2.029 -10.542 1.00 0.00 N ATOM 332 CA CYS A 70 1.483 -1.330 -11.092 1.00 0.00 C ATOM 333 C CYS A 70 2.002 -0.298 -10.087 1.00 0.00 C ATOM 334 O CYS A 70 1.364 0.704 -9.831 1.00 0.00 O ATOM 335 CB CYS A 70 0.994 -0.630 -12.363 1.00 0.00 C ATOM 336 SG CYS A 70 0.701 -1.852 -13.666 1.00 0.00 S ATOM 0 H CYS A 70 -0.584 -1.492 -10.579 1.00 0.00 H new ATOM 0 HA CYS A 70 2.301 -2.022 -11.295 1.00 0.00 H new ATOM 0 HB2 CYS A 70 0.076 -0.080 -12.155 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.734 0.098 -12.695 1.00 0.00 H new ATOM 341 N PHE A 71 3.160 -0.536 -9.523 1.00 0.00 N ATOM 342 CA PHE A 71 3.732 0.429 -8.539 1.00 0.00 C ATOM 343 C PHE A 71 4.592 1.463 -9.272 1.00 0.00 C ATOM 344 O PHE A 71 5.736 1.208 -9.599 1.00 0.00 O ATOM 345 CB PHE A 71 4.592 -0.419 -7.602 1.00 0.00 C ATOM 346 CG PHE A 71 3.704 -1.120 -6.602 1.00 0.00 C ATOM 347 CD1 PHE A 71 3.113 -0.395 -5.561 1.00 0.00 C ATOM 348 CD2 PHE A 71 3.470 -2.496 -6.716 1.00 0.00 C ATOM 349 CE1 PHE A 71 2.290 -1.045 -4.633 1.00 0.00 C ATOM 350 CE2 PHE A 71 2.647 -3.145 -5.790 1.00 0.00 C ATOM 351 CZ PHE A 71 2.056 -2.420 -4.748 1.00 0.00 C ATOM 0 H PHE A 71 3.734 -1.360 -9.703 1.00 0.00 H new ATOM 0 HA PHE A 71 2.963 0.976 -7.994 1.00 0.00 H new ATOM 0 HB2 PHE A 71 5.161 -1.151 -8.175 1.00 0.00 H new ATOM 0 HB3 PHE A 71 5.315 0.211 -7.084 1.00 0.00 H new ATOM 0 HD1 PHE A 71 3.292 0.666 -5.473 1.00 0.00 H new ATOM 0 HD2 PHE A 71 3.925 -3.056 -7.519 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.836 -0.485 -3.829 1.00 0.00 H new ATOM 0 HE2 PHE A 71 2.467 -4.206 -5.879 1.00 0.00 H new ATOM 0 HZ PHE A 71 1.420 -2.922 -4.034 1.00 0.00 H new ATOM 361 N CYS A 72 4.043 2.619 -9.539 1.00 0.00 N ATOM 362 CA CYS A 72 4.819 3.672 -10.264 1.00 0.00 C ATOM 363 C CYS A 72 5.152 4.836 -9.329 1.00 0.00 C ATOM 364 O CYS A 72 4.979 4.751 -8.128 1.00 0.00 O ATOM 365 CB CYS A 72 3.894 4.141 -11.387 1.00 0.00 C ATOM 366 SG CYS A 72 3.572 2.767 -12.520 1.00 0.00 S ATOM 0 H CYS A 72 3.090 2.881 -9.287 1.00 0.00 H new ATOM 0 HA CYS A 72 5.768 3.291 -10.642 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.957 4.509 -10.970 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.351 4.971 -11.926 1.00 0.00 H new ATOM 371 N LEU A 73 5.631 5.920 -9.880 1.00 0.00 N ATOM 372 CA LEU A 73 5.984 7.105 -9.043 1.00 0.00 C ATOM 373 C LEU A 73 4.750 8.002 -8.850 1.00 0.00 C ATOM 374 O LEU A 73 3.789 7.889 -9.587 1.00 0.00 O ATOM 375 CB LEU A 73 7.063 7.838 -9.841 1.00 0.00 C ATOM 376 CG LEU A 73 8.288 6.930 -10.003 1.00 0.00 C ATOM 377 CD1 LEU A 73 8.905 7.141 -11.387 1.00 0.00 C ATOM 378 CD2 LEU A 73 9.324 7.272 -8.928 1.00 0.00 C ATOM 0 H LEU A 73 5.794 6.036 -10.880 1.00 0.00 H new ATOM 0 HA LEU A 73 6.331 6.825 -8.048 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.676 8.122 -10.820 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.345 8.759 -9.330 1.00 0.00 H new ATOM 0 HG LEU A 73 7.981 5.889 -9.897 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.775 6.495 -11.500 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.170 6.897 -12.154 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.210 8.182 -11.495 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.195 6.626 -9.043 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.628 8.313 -9.034 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.888 7.120 -7.941 1.00 0.00 H new ATOM 390 N PRO A 74 4.807 8.872 -7.865 1.00 0.00 N ATOM 391 CA PRO A 74 3.662 9.781 -7.601 1.00 0.00 C ATOM 392 C PRO A 74 3.484 10.785 -8.746 1.00 0.00 C ATOM 393 O PRO A 74 2.446 11.408 -8.872 1.00 0.00 O ATOM 394 CB PRO A 74 4.051 10.485 -6.301 1.00 0.00 C ATOM 395 CG PRO A 74 5.542 10.403 -6.256 1.00 0.00 C ATOM 396 CD PRO A 74 5.915 9.106 -6.921 1.00 0.00 C ATOM 0 HA PRO A 74 2.711 9.254 -7.523 1.00 0.00 H new ATOM 0 HB2 PRO A 74 3.711 11.521 -6.295 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.601 9.997 -5.436 1.00 0.00 H new ATOM 0 HG2 PRO A 74 5.994 11.249 -6.774 1.00 0.00 H new ATOM 0 HG3 PRO A 74 5.902 10.430 -5.227 1.00 0.00 H new ATOM 0 HD2 PRO A 74 6.873 9.180 -7.436 1.00 0.00 H new ATOM 0 HD3 PRO A 74 6.004 8.295 -6.198 1.00 0.00 H new ATOM 404 N ALA A 75 4.481 10.946 -9.584 1.00 0.00 N ATOM 405 CA ALA A 75 4.360 11.905 -10.721 1.00 0.00 C ATOM 406 C ALA A 75 3.785 11.208 -11.964 1.00 0.00 C ATOM 407 O ALA A 75 3.827 11.750 -13.053 1.00 0.00 O ATOM 408 CB ALA A 75 5.788 12.381 -10.988 1.00 0.00 C ATOM 0 H ALA A 75 5.372 10.453 -9.527 1.00 0.00 H new ATOM 0 HA ALA A 75 3.686 12.730 -10.488 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.786 13.092 -11.814 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.184 12.864 -10.094 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.414 11.527 -11.246 1.00 0.00 H new ATOM 414 N PHE A 76 3.248 10.017 -11.816 1.00 0.00 N ATOM 415 CA PHE A 76 2.674 9.302 -12.995 1.00 0.00 C ATOM 416 C PHE A 76 1.199 8.972 -12.748 1.00 0.00 C ATOM 417 O PHE A 76 0.764 8.846 -11.618 1.00 0.00 O ATOM 418 CB PHE A 76 3.495 8.019 -13.124 1.00 0.00 C ATOM 419 CG PHE A 76 4.807 8.329 -13.800 1.00 0.00 C ATOM 420 CD1 PHE A 76 5.818 8.990 -13.094 1.00 0.00 C ATOM 421 CD2 PHE A 76 5.013 7.955 -15.133 1.00 0.00 C ATOM 422 CE1 PHE A 76 7.035 9.280 -13.721 1.00 0.00 C ATOM 423 CE2 PHE A 76 6.232 8.244 -15.760 1.00 0.00 C ATOM 424 CZ PHE A 76 7.243 8.906 -15.053 1.00 0.00 C ATOM 0 H PHE A 76 3.184 9.514 -10.931 1.00 0.00 H new ATOM 0 HA PHE A 76 2.718 9.905 -13.902 1.00 0.00 H new ATOM 0 HB2 PHE A 76 3.674 7.588 -12.139 1.00 0.00 H new ATOM 0 HB3 PHE A 76 2.943 7.277 -13.701 1.00 0.00 H new ATOM 0 HD1 PHE A 76 5.659 9.277 -12.065 1.00 0.00 H new ATOM 0 HD2 PHE A 76 4.233 7.444 -15.678 1.00 0.00 H new ATOM 0 HE1 PHE A 76 7.814 9.793 -13.176 1.00 0.00 H new ATOM 0 HE2 PHE A 76 6.392 7.956 -16.789 1.00 0.00 H new ATOM 0 HZ PHE A 76 8.183 9.128 -15.536 1.00 0.00 H new ATOM 434 N GLU A 77 0.429 8.835 -13.798 1.00 0.00 N ATOM 435 CA GLU A 77 -1.021 8.515 -13.634 1.00 0.00 C ATOM 436 C GLU A 77 -1.494 7.604 -14.770 1.00 0.00 C ATOM 437 O GLU A 77 -0.719 7.203 -15.619 1.00 0.00 O ATOM 438 CB GLU A 77 -1.734 9.867 -13.699 1.00 0.00 C ATOM 439 CG GLU A 77 -2.896 9.881 -12.704 1.00 0.00 C ATOM 440 CD GLU A 77 -4.039 10.727 -13.266 1.00 0.00 C ATOM 441 OE1 GLU A 77 -3.917 11.941 -13.245 1.00 0.00 O ATOM 442 OE2 GLU A 77 -5.018 10.148 -13.708 1.00 0.00 O ATOM 0 H GLU A 77 0.743 8.931 -14.764 1.00 0.00 H new ATOM 0 HA GLU A 77 -1.225 7.990 -12.701 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -1.034 10.670 -13.468 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.104 10.047 -14.708 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.240 8.864 -12.517 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.565 10.287 -11.748 1.00 0.00 H new ATOM 449 N GLY A 78 -2.761 7.275 -14.788 1.00 0.00 N ATOM 450 CA GLY A 78 -3.297 6.391 -15.863 1.00 0.00 C ATOM 451 C GLY A 78 -3.727 5.053 -15.257 1.00 0.00 C ATOM 452 O GLY A 78 -3.210 4.631 -14.240 1.00 0.00 O ATOM 0 H GLY A 78 -3.449 7.583 -14.101 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.145 6.870 -16.353 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.537 6.229 -16.627 1.00 0.00 H new ATOM 456 N ARG A 79 -4.668 4.386 -15.876 1.00 0.00 N ATOM 457 CA ARG A 79 -5.137 3.070 -15.340 1.00 0.00 C ATOM 458 C ARG A 79 -3.978 2.070 -15.312 1.00 0.00 C ATOM 459 O ARG A 79 -3.922 1.197 -14.466 1.00 0.00 O ATOM 460 CB ARG A 79 -6.224 2.601 -16.312 1.00 0.00 C ATOM 461 CG ARG A 79 -7.280 1.801 -15.549 1.00 0.00 C ATOM 462 CD ARG A 79 -8.131 2.752 -14.703 1.00 0.00 C ATOM 463 NE ARG A 79 -8.631 1.920 -13.564 1.00 0.00 N ATOM 464 CZ ARG A 79 -9.518 0.963 -13.751 1.00 0.00 C ATOM 465 NH1 ARG A 79 -10.158 0.832 -14.889 1.00 0.00 N ATOM 466 NH2 ARG A 79 -9.774 0.132 -12.777 1.00 0.00 N ATOM 0 H ARG A 79 -5.133 4.695 -16.730 1.00 0.00 H new ATOM 0 HA ARG A 79 -5.514 3.154 -14.321 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.685 3.460 -16.800 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.784 1.986 -17.097 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -7.913 1.255 -16.248 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.799 1.061 -14.910 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -7.541 3.596 -14.345 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -8.957 3.163 -15.283 1.00 0.00 H new ATOM 0 HE ARG A 79 -8.278 2.097 -12.624 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -9.974 1.480 -15.655 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -10.840 0.082 -15.007 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -9.290 0.228 -11.884 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -10.458 -0.613 -12.909 1.00 0.00 H new ATOM 480 N ASN A 80 -3.055 2.195 -16.230 1.00 0.00 N ATOM 481 CA ASN A 80 -1.892 1.259 -16.267 1.00 0.00 C ATOM 482 C ASN A 80 -0.583 2.050 -16.331 1.00 0.00 C ATOM 483 O ASN A 80 0.334 1.694 -17.047 1.00 0.00 O ATOM 484 CB ASN A 80 -2.085 0.435 -17.540 1.00 0.00 C ATOM 485 CG ASN A 80 -3.109 -0.672 -17.282 1.00 0.00 C ATOM 486 OD1 ASN A 80 -4.093 -0.782 -17.986 1.00 0.00 O ATOM 487 ND2 ASN A 80 -2.918 -1.503 -16.294 1.00 0.00 N ATOM 0 H ASN A 80 -3.057 2.908 -16.959 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.840 0.628 -15.380 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -2.425 1.077 -18.353 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -1.135 0.001 -17.852 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -3.595 -2.244 -16.113 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -2.092 -1.411 -15.703 1.00 0.00 H new ATOM 494 N CYS A 81 -0.491 3.127 -15.587 1.00 0.00 N ATOM 495 CA CYS A 81 0.755 3.963 -15.590 1.00 0.00 C ATOM 496 C CYS A 81 1.133 4.366 -17.020 1.00 0.00 C ATOM 497 O CYS A 81 2.269 4.230 -17.432 1.00 0.00 O ATOM 498 CB CYS A 81 1.844 3.078 -14.976 1.00 0.00 C ATOM 499 SG CYS A 81 1.690 3.096 -13.174 1.00 0.00 S ATOM 0 H CYS A 81 -1.231 3.466 -14.973 1.00 0.00 H new ATOM 0 HA CYS A 81 0.620 4.887 -15.028 1.00 0.00 H new ATOM 0 HB2 CYS A 81 1.752 2.058 -15.349 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.830 3.438 -15.271 1.00 0.00 H new ATOM 504 N GLU A 82 0.185 4.860 -17.776 1.00 0.00 N ATOM 505 CA GLU A 82 0.479 5.274 -19.181 1.00 0.00 C ATOM 506 C GLU A 82 0.253 6.781 -19.355 1.00 0.00 C ATOM 507 O GLU A 82 -0.005 7.253 -20.447 1.00 0.00 O ATOM 508 CB GLU A 82 -0.498 4.474 -20.053 1.00 0.00 C ATOM 509 CG GLU A 82 -1.943 4.770 -19.633 1.00 0.00 C ATOM 510 CD GLU A 82 -2.844 4.775 -20.870 1.00 0.00 C ATOM 511 OE1 GLU A 82 -2.503 5.454 -21.823 1.00 0.00 O ATOM 512 OE2 GLU A 82 -3.860 4.100 -20.841 1.00 0.00 O ATOM 0 H GLU A 82 -0.782 4.995 -17.480 1.00 0.00 H new ATOM 0 HA GLU A 82 1.516 5.079 -19.455 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -0.356 4.732 -21.102 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.294 3.408 -19.957 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.287 4.019 -18.922 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -1.996 5.734 -19.128 1.00 0.00 H new ATOM 519 N THR A 83 0.351 7.536 -18.289 1.00 0.00 N ATOM 520 CA THR A 83 0.143 9.012 -18.388 1.00 0.00 C ATOM 521 C THR A 83 1.140 9.747 -17.487 1.00 0.00 C ATOM 522 O THR A 83 1.000 9.764 -16.279 1.00 0.00 O ATOM 523 CB THR A 83 -1.289 9.244 -17.906 1.00 0.00 C ATOM 524 OG1 THR A 83 -2.183 8.472 -18.697 1.00 0.00 O ATOM 525 CG2 THR A 83 -1.640 10.727 -18.035 1.00 0.00 C ATOM 0 H THR A 83 0.567 7.192 -17.353 1.00 0.00 H new ATOM 0 HA THR A 83 0.296 9.384 -19.401 1.00 0.00 H new ATOM 0 HB THR A 83 -1.375 8.944 -16.862 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.102 8.618 -18.389 1.00 0.00 H new ATOM 0 HG21 THR A 83 -2.661 10.890 -17.691 1.00 0.00 H new ATOM 0 HG22 THR A 83 -0.954 11.317 -17.428 1.00 0.00 H new ATOM 0 HG23 THR A 83 -1.556 11.031 -19.078 1.00 0.00 H new ATOM 533 N HIS A 84 2.144 10.352 -18.069 1.00 0.00 N ATOM 534 CA HIS A 84 3.157 11.090 -17.253 1.00 0.00 C ATOM 535 C HIS A 84 2.594 12.444 -16.813 1.00 0.00 C ATOM 536 O HIS A 84 2.352 13.317 -17.624 1.00 0.00 O ATOM 537 CB HIS A 84 4.355 11.284 -18.183 1.00 0.00 C ATOM 538 CG HIS A 84 5.606 11.440 -17.364 1.00 0.00 C ATOM 539 ND1 HIS A 84 6.842 11.004 -17.811 1.00 0.00 N ATOM 540 CD2 HIS A 84 5.827 11.982 -16.121 1.00 0.00 C ATOM 541 CE1 HIS A 84 7.745 11.288 -16.854 1.00 0.00 C ATOM 542 NE2 HIS A 84 7.178 11.885 -15.801 1.00 0.00 N ATOM 0 H HIS A 84 2.307 10.367 -19.076 1.00 0.00 H new ATOM 0 HA HIS A 84 3.430 10.549 -16.347 1.00 0.00 H new ATOM 0 HB2 HIS A 84 4.451 10.430 -18.853 1.00 0.00 H new ATOM 0 HB3 HIS A 84 4.205 12.164 -18.808 1.00 0.00 H new ATOM 0 HD2 HIS A 84 5.068 12.417 -15.488 1.00 0.00 H new ATOM 0 HE1 HIS A 84 8.798 11.061 -16.928 1.00 0.00 H new ATOM 0 HE2 HIS A 84 7.637 12.201 -14.947 1.00 0.00 H new ATOM 550 N LYS A 85 2.385 12.621 -15.533 1.00 0.00 N ATOM 551 CA LYS A 85 1.838 13.916 -15.028 1.00 0.00 C ATOM 552 C LYS A 85 2.961 14.950 -14.902 1.00 0.00 C ATOM 553 O LYS A 85 3.469 15.198 -13.825 1.00 0.00 O ATOM 554 CB LYS A 85 1.249 13.592 -13.655 1.00 0.00 C ATOM 555 CG LYS A 85 -0.129 12.952 -13.828 1.00 0.00 C ATOM 556 CD LYS A 85 -1.149 14.030 -14.205 1.00 0.00 C ATOM 557 CE LYS A 85 -1.712 14.668 -12.933 1.00 0.00 C ATOM 558 NZ LYS A 85 -1.874 16.110 -13.267 1.00 0.00 N ATOM 0 H LYS A 85 2.570 11.922 -14.814 1.00 0.00 H new ATOM 0 HA LYS A 85 1.091 14.338 -15.700 1.00 0.00 H new ATOM 0 HB2 LYS A 85 1.911 12.915 -13.114 1.00 0.00 H new ATOM 0 HB3 LYS A 85 1.167 14.501 -13.059 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -0.091 12.186 -14.602 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -0.431 12.458 -12.905 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -0.677 14.790 -14.828 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -1.956 13.592 -14.793 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -2.665 14.218 -12.653 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -1.035 14.531 -12.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -2.257 16.616 -12.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -0.950 16.513 -13.523 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -2.529 16.209 -14.069 1.00 0.00 H new