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 120:sc= 0.079 USER MOD Set 1.2: A 80 ASN : amide:sc= -0.126 X(o=-0.047,f=0.1) USER MOD Single : A 49 GLN : amide:sc= -1.17 K(o=-1.2,f=-2.7!) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.209 X(o=-0.21,f=-0.097) USER MOD Single : A 57 ASN : amide:sc= -1.22 K(o=-1.2,f=-2.4!) 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= -0.108 X(o=-0.11,f=-0.29) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 83 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 HIS : no HD1:sc= -4.42! C(o=-4.4!,f=-4.7!) USER MOD Single : A 85 LYS NZ :NH3+ 155:sc= -0.256 (180deg=-0.653) USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 49 -1.463 -12.078 -13.620 1.00 0.00 N ATOM 46 CA GLN A 49 -1.825 -11.101 -14.690 1.00 0.00 C ATOM 47 C GLN A 49 -0.629 -10.201 -15.013 1.00 0.00 C ATOM 48 O GLN A 49 -0.789 -9.070 -15.434 1.00 0.00 O ATOM 49 CB GLN A 49 -2.973 -10.281 -14.103 1.00 0.00 C ATOM 50 CG GLN A 49 -4.203 -11.173 -13.929 1.00 0.00 C ATOM 51 CD GLN A 49 -5.471 -10.335 -14.104 1.00 0.00 C ATOM 52 OE1 GLN A 49 -5.475 -9.363 -14.832 1.00 0.00 O ATOM 53 NE2 GLN A 49 -6.556 -10.674 -13.461 1.00 0.00 N ATOM 0 HA GLN A 49 -2.110 -11.593 -15.620 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -2.678 -9.859 -13.142 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -3.208 -9.444 -14.760 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -4.185 -11.982 -14.660 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -4.193 -11.635 -12.942 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -6.552 -11.490 -12.850 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -7.407 -10.122 -13.570 1.00 0.00 H new ATOM 62 N CYS A 50 0.567 -10.697 -14.820 1.00 0.00 N ATOM 63 CA CYS A 50 1.782 -9.880 -15.114 1.00 0.00 C ATOM 64 C CYS A 50 2.760 -10.686 -15.972 1.00 0.00 C ATOM 65 O CYS A 50 3.955 -10.674 -15.744 1.00 0.00 O ATOM 66 CB CYS A 50 2.392 -9.573 -13.745 1.00 0.00 C ATOM 67 SG CYS A 50 3.741 -8.383 -13.940 1.00 0.00 S ATOM 0 H CYS A 50 0.754 -11.637 -14.470 1.00 0.00 H new ATOM 0 HA CYS A 50 1.548 -8.970 -15.667 1.00 0.00 H new ATOM 0 HB2 CYS A 50 1.630 -9.170 -13.078 1.00 0.00 H new ATOM 0 HB3 CYS A 50 2.764 -10.489 -13.287 1.00 0.00 H new ATOM 72 N ALA A 51 2.256 -11.389 -16.954 1.00 0.00 N ATOM 73 CA ALA A 51 3.147 -12.204 -17.833 1.00 0.00 C ATOM 74 C ALA A 51 3.754 -11.333 -18.937 1.00 0.00 C ATOM 75 O ALA A 51 4.826 -11.615 -19.439 1.00 0.00 O ATOM 76 CB ALA A 51 2.237 -13.274 -18.436 1.00 0.00 C ATOM 0 H ALA A 51 1.264 -11.434 -17.185 1.00 0.00 H new ATOM 0 HA ALA A 51 3.981 -12.638 -17.281 1.00 0.00 H new ATOM 0 HB1 ALA A 51 2.819 -13.916 -19.097 1.00 0.00 H new ATOM 0 HB2 ALA A 51 1.802 -13.874 -17.637 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.440 -12.795 -19.005 1.00 0.00 H new ATOM 82 N SER A 52 3.076 -10.279 -19.320 1.00 0.00 N ATOM 83 CA SER A 52 3.611 -9.389 -20.395 1.00 0.00 C ATOM 84 C SER A 52 3.818 -7.964 -19.867 1.00 0.00 C ATOM 85 O SER A 52 3.861 -7.016 -20.628 1.00 0.00 O ATOM 86 CB SER A 52 2.542 -9.405 -21.485 1.00 0.00 C ATOM 87 OG SER A 52 2.872 -10.393 -22.453 1.00 0.00 O ATOM 0 H SER A 52 2.175 -9.997 -18.934 1.00 0.00 H new ATOM 0 HA SER A 52 4.580 -9.728 -20.762 1.00 0.00 H new ATOM 0 HB2 SER A 52 1.566 -9.618 -21.050 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.473 -8.425 -21.958 1.00 0.00 H new ATOM 0 HG SER A 52 2.186 -10.407 -23.153 1.00 0.00 H new ATOM 93 N SER A 53 3.948 -7.801 -18.569 1.00 0.00 N ATOM 94 CA SER A 53 4.157 -6.435 -17.983 1.00 0.00 C ATOM 95 C SER A 53 3.103 -5.441 -18.508 1.00 0.00 C ATOM 96 O SER A 53 3.365 -4.709 -19.442 1.00 0.00 O ATOM 97 CB SER A 53 5.558 -6.016 -18.433 1.00 0.00 C ATOM 98 OG SER A 53 6.492 -7.018 -18.054 1.00 0.00 O ATOM 0 H SER A 53 3.918 -8.559 -17.887 1.00 0.00 H new ATOM 0 HA SER A 53 4.059 -6.444 -16.897 1.00 0.00 H new ATOM 0 HB2 SER A 53 5.578 -5.874 -19.513 1.00 0.00 H new ATOM 0 HB3 SER A 53 5.828 -5.062 -17.981 1.00 0.00 H new ATOM 0 HG SER A 53 7.391 -6.754 -18.342 1.00 0.00 H new ATOM 104 N PRO A 54 1.939 -5.442 -17.893 1.00 0.00 N ATOM 105 CA PRO A 54 0.861 -4.518 -18.327 1.00 0.00 C ATOM 106 C PRO A 54 1.183 -3.079 -17.911 1.00 0.00 C ATOM 107 O PRO A 54 0.740 -2.132 -18.533 1.00 0.00 O ATOM 108 CB PRO A 54 -0.374 -5.031 -17.591 1.00 0.00 C ATOM 109 CG PRO A 54 0.158 -5.744 -16.389 1.00 0.00 C ATOM 110 CD PRO A 54 1.516 -6.281 -16.757 1.00 0.00 C ATOM 0 HA PRO A 54 0.729 -4.498 -19.409 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -1.031 -4.210 -17.304 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.958 -5.702 -18.221 1.00 0.00 H new ATOM 0 HG2 PRO A 54 0.230 -5.065 -15.539 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -0.510 -6.554 -16.095 1.00 0.00 H new ATOM 0 HD2 PRO A 54 2.214 -6.205 -15.923 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.466 -7.334 -17.036 1.00 0.00 H new ATOM 118 N CYS A 55 1.950 -2.911 -16.862 1.00 0.00 N ATOM 119 CA CYS A 55 2.305 -1.532 -16.398 1.00 0.00 C ATOM 120 C CYS A 55 3.075 -0.792 -17.496 1.00 0.00 C ATOM 121 O CYS A 55 3.577 -1.397 -18.425 1.00 0.00 O ATOM 122 CB CYS A 55 3.194 -1.725 -15.164 1.00 0.00 C ATOM 123 SG CYS A 55 2.315 -2.679 -13.896 1.00 0.00 S ATOM 0 H CYS A 55 2.346 -3.669 -16.306 1.00 0.00 H new ATOM 0 HA CYS A 55 1.419 -0.941 -16.166 1.00 0.00 H new ATOM 0 HB2 CYS A 55 4.112 -2.241 -15.446 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.485 -0.755 -14.762 1.00 0.00 H new ATOM 128 N GLN A 56 3.172 0.511 -17.395 1.00 0.00 N ATOM 129 CA GLN A 56 3.909 1.294 -18.432 1.00 0.00 C ATOM 130 C GLN A 56 4.742 2.401 -17.778 1.00 0.00 C ATOM 131 O GLN A 56 4.717 2.584 -16.576 1.00 0.00 O ATOM 132 CB GLN A 56 2.820 1.898 -19.319 1.00 0.00 C ATOM 133 CG GLN A 56 3.311 1.946 -20.768 1.00 0.00 C ATOM 134 CD GLN A 56 2.129 1.727 -21.714 1.00 0.00 C ATOM 135 OE1 GLN A 56 1.898 2.515 -22.610 1.00 0.00 O ATOM 136 NE2 GLN A 56 1.366 0.681 -21.554 1.00 0.00 N ATOM 0 H GLN A 56 2.772 1.066 -16.638 1.00 0.00 H new ATOM 0 HA GLN A 56 4.602 0.672 -18.999 1.00 0.00 H new ATOM 0 HB2 GLN A 56 1.909 1.303 -19.252 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.571 2.902 -18.975 1.00 0.00 H new ATOM 0 HG2 GLN A 56 3.781 2.908 -20.972 1.00 0.00 H new ATOM 0 HG3 GLN A 56 4.069 1.180 -20.932 1.00 0.00 H new ATOM 0 HE21 GLN A 56 1.559 0.019 -20.802 1.00 0.00 H new ATOM 0 HE22 GLN A 56 0.576 0.525 -22.181 1.00 0.00 H new ATOM 145 N ASN A 57 5.482 3.144 -18.568 1.00 0.00 N ATOM 146 CA ASN A 57 6.330 4.254 -18.018 1.00 0.00 C ATOM 147 C ASN A 57 7.239 3.746 -16.892 1.00 0.00 C ATOM 148 O ASN A 57 7.347 4.361 -15.847 1.00 0.00 O ATOM 149 CB ASN A 57 5.342 5.294 -17.480 1.00 0.00 C ATOM 150 CG ASN A 57 4.791 6.127 -18.640 1.00 0.00 C ATOM 151 OD1 ASN A 57 5.412 6.230 -19.680 1.00 0.00 O ATOM 152 ND2 ASN A 57 3.642 6.731 -18.505 1.00 0.00 N ATOM 0 H ASN A 57 5.536 3.028 -19.580 1.00 0.00 H new ATOM 0 HA ASN A 57 6.986 4.671 -18.782 1.00 0.00 H new ATOM 0 HB2 ASN A 57 4.526 4.798 -16.956 1.00 0.00 H new ATOM 0 HB3 ASN A 57 5.838 5.942 -16.757 1.00 0.00 H new ATOM 0 HD21 ASN A 57 3.266 7.289 -19.272 1.00 0.00 H new ATOM 0 HD22 ASN A 57 3.120 6.645 -17.633 1.00 0.00 H new ATOM 159 N GLY A 58 7.894 2.631 -17.101 1.00 0.00 N ATOM 160 CA GLY A 58 8.803 2.079 -16.049 1.00 0.00 C ATOM 161 C GLY A 58 8.005 1.786 -14.777 1.00 0.00 C ATOM 162 O GLY A 58 8.515 1.894 -13.678 1.00 0.00 O ATOM 0 H GLY A 58 7.838 2.078 -17.956 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.279 1.167 -16.409 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.600 2.791 -15.834 1.00 0.00 H new ATOM 166 N GLY A 59 6.757 1.420 -14.922 1.00 0.00 N ATOM 167 CA GLY A 59 5.915 1.120 -13.727 1.00 0.00 C ATOM 168 C GLY A 59 6.289 -0.252 -13.164 1.00 0.00 C ATOM 169 O GLY A 59 6.685 -1.142 -13.890 1.00 0.00 O ATOM 0 H GLY A 59 6.284 1.316 -15.820 1.00 0.00 H new ATOM 0 HA2 GLY A 59 6.059 1.887 -12.967 1.00 0.00 H new ATOM 0 HA3 GLY A 59 4.860 1.136 -14.000 1.00 0.00 H new ATOM 173 N SER A 60 6.160 -0.425 -11.872 1.00 0.00 N ATOM 174 CA SER A 60 6.500 -1.739 -11.251 1.00 0.00 C ATOM 175 C SER A 60 5.263 -2.641 -11.233 1.00 0.00 C ATOM 176 O SER A 60 4.232 -2.284 -10.693 1.00 0.00 O ATOM 177 CB SER A 60 6.941 -1.403 -9.827 1.00 0.00 C ATOM 178 OG SER A 60 8.246 -0.843 -9.860 1.00 0.00 O ATOM 0 H SER A 60 5.833 0.289 -11.221 1.00 0.00 H new ATOM 0 HA SER A 60 7.277 -2.271 -11.800 1.00 0.00 H new ATOM 0 HB2 SER A 60 6.242 -0.700 -9.374 1.00 0.00 H new ATOM 0 HB3 SER A 60 6.934 -2.302 -9.210 1.00 0.00 H new ATOM 0 HG SER A 60 8.531 -0.625 -8.948 1.00 0.00 H new ATOM 183 N CYS A 61 5.358 -3.802 -11.828 1.00 0.00 N ATOM 184 CA CYS A 61 4.189 -4.731 -11.861 1.00 0.00 C ATOM 185 C CYS A 61 4.205 -5.659 -10.644 1.00 0.00 C ATOM 186 O CYS A 61 5.223 -6.229 -10.298 1.00 0.00 O ATOM 187 CB CYS A 61 4.361 -5.533 -13.151 1.00 0.00 C ATOM 188 SG CYS A 61 2.931 -6.618 -13.388 1.00 0.00 S ATOM 0 H CYS A 61 6.197 -4.148 -12.294 1.00 0.00 H new ATOM 0 HA CYS A 61 3.239 -4.197 -11.833 1.00 0.00 H new ATOM 0 HB2 CYS A 61 4.462 -4.857 -14.000 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.275 -6.125 -13.104 1.00 0.00 H new ATOM 193 N LYS A 62 3.078 -5.814 -9.998 1.00 0.00 N ATOM 194 CA LYS A 62 3.004 -6.705 -8.804 1.00 0.00 C ATOM 195 C LYS A 62 1.846 -7.694 -8.968 1.00 0.00 C ATOM 196 O LYS A 62 0.712 -7.305 -9.180 1.00 0.00 O ATOM 197 CB LYS A 62 2.753 -5.765 -7.615 1.00 0.00 C ATOM 198 CG LYS A 62 3.941 -5.821 -6.649 1.00 0.00 C ATOM 199 CD LYS A 62 3.444 -5.618 -5.217 1.00 0.00 C ATOM 200 CE LYS A 62 4.299 -6.447 -4.257 1.00 0.00 C ATOM 201 NZ LYS A 62 3.592 -6.372 -2.949 1.00 0.00 N ATOM 0 H LYS A 62 2.201 -5.358 -10.249 1.00 0.00 H new ATOM 0 HA LYS A 62 3.911 -7.293 -8.665 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.609 -4.745 -7.970 1.00 0.00 H new ATOM 0 HB3 LYS A 62 1.838 -6.054 -7.098 1.00 0.00 H new ATOM 0 HG2 LYS A 62 4.449 -6.781 -6.736 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.668 -5.051 -6.905 1.00 0.00 H new ATOM 0 HD2 LYS A 62 3.497 -4.563 -4.949 1.00 0.00 H new ATOM 0 HD3 LYS A 62 2.398 -5.915 -5.138 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.389 -7.478 -4.599 1.00 0.00 H new ATOM 0 HE3 LYS A 62 5.310 -6.047 -4.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 4.119 -6.918 -2.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 3.527 -5.379 -2.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 2.635 -6.767 -3.049 1.00 0.00 H new ATOM 215 N ASP A 63 2.127 -8.969 -8.874 1.00 0.00 N ATOM 216 CA ASP A 63 1.050 -9.994 -9.026 1.00 0.00 C ATOM 217 C ASP A 63 0.260 -10.125 -7.721 1.00 0.00 C ATOM 218 O ASP A 63 0.590 -10.922 -6.863 1.00 0.00 O ATOM 219 CB ASP A 63 1.785 -11.300 -9.343 1.00 0.00 C ATOM 220 CG ASP A 63 1.667 -11.612 -10.836 1.00 0.00 C ATOM 221 OD1 ASP A 63 0.618 -11.339 -11.397 1.00 0.00 O ATOM 222 OD2 ASP A 63 2.627 -12.118 -11.395 1.00 0.00 O ATOM 0 H ASP A 63 3.059 -9.345 -8.698 1.00 0.00 H new ATOM 0 HA ASP A 63 0.335 -9.731 -9.806 1.00 0.00 H new ATOM 0 HB2 ASP A 63 2.835 -11.215 -9.062 1.00 0.00 H new ATOM 0 HB3 ASP A 63 1.363 -12.117 -8.757 1.00 0.00 H new ATOM 227 N GLN A 64 -0.783 -9.348 -7.570 1.00 0.00 N ATOM 228 CA GLN A 64 -1.603 -9.418 -6.324 1.00 0.00 C ATOM 229 C GLN A 64 -2.727 -10.445 -6.491 1.00 0.00 C ATOM 230 O GLN A 64 -2.745 -11.209 -7.438 1.00 0.00 O ATOM 231 CB GLN A 64 -2.181 -8.013 -6.150 1.00 0.00 C ATOM 232 CG GLN A 64 -1.121 -7.099 -5.531 1.00 0.00 C ATOM 233 CD GLN A 64 -0.964 -7.432 -4.046 1.00 0.00 C ATOM 234 OE1 GLN A 64 -0.076 -8.167 -3.667 1.00 0.00 O ATOM 235 NE2 GLN A 64 -1.797 -6.916 -3.183 1.00 0.00 N ATOM 0 H GLN A 64 -1.102 -8.666 -8.259 1.00 0.00 H new ATOM 0 HA GLN A 64 -1.016 -9.726 -5.459 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -2.500 -7.617 -7.114 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -3.064 -8.048 -5.512 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -0.169 -7.228 -6.046 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -1.410 -6.055 -5.652 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -2.544 -6.298 -3.501 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -1.701 -7.131 -2.190 1.00 0.00 H new ATOM 244 N LEU A 65 -3.663 -10.468 -5.575 1.00 0.00 N ATOM 245 CA LEU A 65 -4.790 -11.446 -5.673 1.00 0.00 C ATOM 246 C LEU A 65 -5.711 -11.078 -6.840 1.00 0.00 C ATOM 247 O LEU A 65 -5.896 -9.919 -7.150 1.00 0.00 O ATOM 248 CB LEU A 65 -5.540 -11.332 -4.344 1.00 0.00 C ATOM 249 CG LEU A 65 -6.267 -12.645 -4.053 1.00 0.00 C ATOM 250 CD1 LEU A 65 -5.253 -13.710 -3.633 1.00 0.00 C ATOM 251 CD2 LEU A 65 -7.277 -12.429 -2.923 1.00 0.00 C ATOM 0 H LEU A 65 -3.695 -9.851 -4.763 1.00 0.00 H new ATOM 0 HA LEU A 65 -4.436 -12.461 -5.853 1.00 0.00 H new ATOM 0 HB2 LEU A 65 -4.841 -11.105 -3.539 1.00 0.00 H new ATOM 0 HB3 LEU A 65 -6.255 -10.510 -4.387 1.00 0.00 H new ATOM 0 HG LEU A 65 -6.790 -12.976 -4.950 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -5.773 -14.646 -3.426 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -4.534 -13.865 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -4.729 -13.380 -2.736 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -7.796 -13.365 -2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -6.754 -12.097 -2.026 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -8.001 -11.671 -3.222 1.00 0.00 H new ATOM 263 N GLN A 66 -6.290 -12.064 -7.482 1.00 0.00 N ATOM 264 CA GLN A 66 -7.210 -11.804 -8.639 1.00 0.00 C ATOM 265 C GLN A 66 -6.500 -10.981 -9.730 1.00 0.00 C ATOM 266 O GLN A 66 -5.950 -11.536 -10.663 1.00 0.00 O ATOM 267 CB GLN A 66 -8.411 -11.046 -8.055 1.00 0.00 C ATOM 268 CG GLN A 66 -9.442 -12.049 -7.533 1.00 0.00 C ATOM 269 CD GLN A 66 -10.481 -11.316 -6.681 1.00 0.00 C ATOM 270 OE1 GLN A 66 -10.329 -11.203 -5.480 1.00 0.00 O ATOM 271 NE2 GLN A 66 -11.539 -10.810 -7.254 1.00 0.00 N ATOM 0 H GLN A 66 -6.164 -13.050 -7.252 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.526 -12.730 -9.119 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -8.084 -10.391 -7.247 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.860 -10.411 -8.818 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -9.930 -12.553 -8.367 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -8.948 -12.819 -6.941 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -11.668 -10.904 -8.261 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -12.237 -10.320 -6.694 1.00 0.00 H new ATOM 280 N SER A 67 -6.505 -9.671 -9.625 1.00 0.00 N ATOM 281 CA SER A 67 -5.830 -8.830 -10.660 1.00 0.00 C ATOM 282 C SER A 67 -4.409 -8.480 -10.210 1.00 0.00 C ATOM 283 O SER A 67 -3.827 -9.156 -9.383 1.00 0.00 O ATOM 284 CB SER A 67 -6.689 -7.571 -10.765 1.00 0.00 C ATOM 285 OG SER A 67 -6.713 -7.130 -12.117 1.00 0.00 O ATOM 0 H SER A 67 -6.948 -9.151 -8.867 1.00 0.00 H new ATOM 0 HA SER A 67 -5.740 -9.342 -11.618 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.702 -7.778 -10.420 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.287 -6.788 -10.122 1.00 0.00 H new ATOM 0 HG SER A 67 -7.265 -6.323 -12.188 1.00 0.00 H new ATOM 291 N TYR A 68 -3.849 -7.425 -10.748 1.00 0.00 N ATOM 292 CA TYR A 68 -2.465 -7.021 -10.355 1.00 0.00 C ATOM 293 C TYR A 68 -2.433 -5.539 -9.978 1.00 0.00 C ATOM 294 O TYR A 68 -3.461 -4.902 -9.850 1.00 0.00 O ATOM 295 CB TYR A 68 -1.594 -7.294 -11.589 1.00 0.00 C ATOM 296 CG TYR A 68 -2.098 -6.498 -12.774 1.00 0.00 C ATOM 297 CD1 TYR A 68 -3.121 -7.012 -13.580 1.00 0.00 C ATOM 298 CD2 TYR A 68 -1.541 -5.247 -13.064 1.00 0.00 C ATOM 299 CE1 TYR A 68 -3.585 -6.277 -14.676 1.00 0.00 C ATOM 300 CE2 TYR A 68 -2.006 -4.510 -14.160 1.00 0.00 C ATOM 301 CZ TYR A 68 -3.028 -5.026 -14.967 1.00 0.00 C ATOM 302 OH TYR A 68 -3.486 -4.300 -16.046 1.00 0.00 O ATOM 0 H TYR A 68 -4.292 -6.825 -11.444 1.00 0.00 H new ATOM 0 HA TYR A 68 -2.107 -7.573 -9.486 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -0.558 -7.028 -11.378 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -1.608 -8.358 -11.824 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -3.552 -7.976 -13.355 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -0.752 -4.850 -12.442 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -4.373 -6.675 -15.298 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -1.577 -3.544 -14.383 1.00 0.00 H new ATOM 0 HH TYR A 68 -3.840 -3.440 -15.736 1.00 0.00 H new ATOM 312 N ILE A 69 -1.258 -4.993 -9.789 1.00 0.00 N ATOM 313 CA ILE A 69 -1.157 -3.555 -9.407 1.00 0.00 C ATOM 314 C ILE A 69 0.127 -2.933 -9.971 1.00 0.00 C ATOM 315 O ILE A 69 1.205 -3.479 -9.829 1.00 0.00 O ATOM 316 CB ILE A 69 -1.145 -3.571 -7.875 1.00 0.00 C ATOM 317 CG1 ILE A 69 -1.115 -2.135 -7.343 1.00 0.00 C ATOM 318 CG2 ILE A 69 0.085 -4.332 -7.364 1.00 0.00 C ATOM 319 CD1 ILE A 69 -1.971 -2.047 -6.078 1.00 0.00 C ATOM 0 H ILE A 69 -0.367 -5.481 -9.883 1.00 0.00 H new ATOM 0 HA ILE A 69 -1.976 -2.955 -9.803 1.00 0.00 H new ATOM 0 HB ILE A 69 -2.046 -4.072 -7.521 1.00 0.00 H new ATOM 0 HG12 ILE A 69 -0.090 -1.838 -7.124 1.00 0.00 H new ATOM 0 HG13 ILE A 69 -1.492 -1.447 -8.100 1.00 0.00 H new ATOM 0 HG21 ILE A 69 0.083 -4.337 -6.274 1.00 0.00 H new ATOM 0 HG22 ILE A 69 0.057 -5.358 -7.731 1.00 0.00 H new ATOM 0 HG23 ILE A 69 0.991 -3.843 -7.723 1.00 0.00 H new ATOM 0 HD11 ILE A 69 -1.952 -1.026 -5.696 1.00 0.00 H new ATOM 0 HD12 ILE A 69 -2.998 -2.328 -6.313 1.00 0.00 H new ATOM 0 HD13 ILE A 69 -1.574 -2.724 -5.322 1.00 0.00 H new ATOM 331 N CYS A 70 0.014 -1.794 -10.607 1.00 0.00 N ATOM 332 CA CYS A 70 1.220 -1.127 -11.182 1.00 0.00 C ATOM 333 C CYS A 70 1.729 -0.041 -10.229 1.00 0.00 C ATOM 334 O CYS A 70 1.112 0.996 -10.071 1.00 0.00 O ATOM 335 CB CYS A 70 0.745 -0.498 -12.494 1.00 0.00 C ATOM 336 SG CYS A 70 0.508 -1.789 -13.743 1.00 0.00 S ATOM 0 H CYS A 70 -0.865 -1.297 -10.753 1.00 0.00 H new ATOM 0 HA CYS A 70 2.039 -1.829 -11.338 1.00 0.00 H new ATOM 0 HB2 CYS A 70 -0.189 0.041 -12.333 1.00 0.00 H new ATOM 0 HB3 CYS A 70 1.476 0.230 -12.845 1.00 0.00 H new ATOM 341 N PHE A 71 2.853 -0.271 -9.599 1.00 0.00 N ATOM 342 CA PHE A 71 3.412 0.746 -8.659 1.00 0.00 C ATOM 343 C PHE A 71 4.333 1.702 -9.420 1.00 0.00 C ATOM 344 O PHE A 71 5.383 1.315 -9.897 1.00 0.00 O ATOM 345 CB PHE A 71 4.204 -0.058 -7.627 1.00 0.00 C ATOM 346 CG PHE A 71 3.256 -0.636 -6.604 1.00 0.00 C ATOM 347 CD1 PHE A 71 2.643 0.201 -5.665 1.00 0.00 C ATOM 348 CD2 PHE A 71 2.990 -2.011 -6.594 1.00 0.00 C ATOM 349 CE1 PHE A 71 1.764 -0.335 -4.717 1.00 0.00 C ATOM 350 CE2 PHE A 71 2.111 -2.548 -5.646 1.00 0.00 C ATOM 351 CZ PHE A 71 1.498 -1.710 -4.708 1.00 0.00 C ATOM 0 H PHE A 71 3.408 -1.121 -9.696 1.00 0.00 H new ATOM 0 HA PHE A 71 2.637 1.351 -8.189 1.00 0.00 H new ATOM 0 HB2 PHE A 71 4.756 -0.858 -8.120 1.00 0.00 H new ATOM 0 HB3 PHE A 71 4.938 0.582 -7.137 1.00 0.00 H new ATOM 0 HD1 PHE A 71 2.848 1.261 -5.672 1.00 0.00 H new ATOM 0 HD2 PHE A 71 3.463 -2.657 -7.318 1.00 0.00 H new ATOM 0 HE1 PHE A 71 1.291 0.311 -3.993 1.00 0.00 H new ATOM 0 HE2 PHE A 71 1.906 -3.608 -5.639 1.00 0.00 H new ATOM 0 HZ PHE A 71 0.819 -2.124 -3.977 1.00 0.00 H new ATOM 361 N CYS A 72 3.941 2.945 -9.544 1.00 0.00 N ATOM 362 CA CYS A 72 4.785 3.930 -10.285 1.00 0.00 C ATOM 363 C CYS A 72 5.127 5.125 -9.393 1.00 0.00 C ATOM 364 O CYS A 72 4.899 5.108 -8.198 1.00 0.00 O ATOM 365 CB CYS A 72 3.925 4.377 -11.466 1.00 0.00 C ATOM 366 SG CYS A 72 3.606 2.963 -12.550 1.00 0.00 S ATOM 0 H CYS A 72 3.072 3.320 -9.164 1.00 0.00 H new ATOM 0 HA CYS A 72 5.732 3.496 -10.606 1.00 0.00 H new ATOM 0 HB2 CYS A 72 2.984 4.793 -11.107 1.00 0.00 H new ATOM 0 HB3 CYS A 72 4.432 5.167 -12.020 1.00 0.00 H new ATOM 371 N LEU A 73 5.672 6.161 -9.974 1.00 0.00 N ATOM 372 CA LEU A 73 6.038 7.372 -9.182 1.00 0.00 C ATOM 373 C LEU A 73 4.814 8.291 -9.028 1.00 0.00 C ATOM 374 O LEU A 73 3.851 8.150 -9.757 1.00 0.00 O ATOM 375 CB LEU A 73 7.131 8.060 -10.003 1.00 0.00 C ATOM 376 CG LEU A 73 8.345 7.133 -10.118 1.00 0.00 C ATOM 377 CD1 LEU A 73 8.972 7.276 -11.508 1.00 0.00 C ATOM 378 CD2 LEU A 73 9.379 7.509 -9.054 1.00 0.00 C ATOM 0 H LEU A 73 5.881 6.221 -10.971 1.00 0.00 H new ATOM 0 HA LEU A 73 6.378 7.127 -8.176 1.00 0.00 H new ATOM 0 HB2 LEU A 73 6.754 8.307 -10.995 1.00 0.00 H new ATOM 0 HB3 LEU A 73 7.420 8.998 -9.529 1.00 0.00 H new ATOM 0 HG LEU A 73 8.026 6.102 -9.968 1.00 0.00 H new ATOM 0 HD11 LEU A 73 9.835 6.616 -11.587 1.00 0.00 H new ATOM 0 HD12 LEU A 73 8.238 7.007 -12.268 1.00 0.00 H new ATOM 0 HD13 LEU A 73 9.289 8.308 -11.660 1.00 0.00 H new ATOM 0 HD21 LEU A 73 10.242 6.849 -9.136 1.00 0.00 H new ATOM 0 HD22 LEU A 73 9.696 8.541 -9.203 1.00 0.00 H new ATOM 0 HD23 LEU A 73 8.936 7.405 -8.063 1.00 0.00 H new ATOM 390 N PRO A 74 4.883 9.211 -8.088 1.00 0.00 N ATOM 391 CA PRO A 74 3.748 10.146 -7.866 1.00 0.00 C ATOM 392 C PRO A 74 3.573 11.105 -9.053 1.00 0.00 C ATOM 393 O PRO A 74 2.585 11.811 -9.139 1.00 0.00 O ATOM 394 CB PRO A 74 4.145 10.903 -6.600 1.00 0.00 C ATOM 395 CG PRO A 74 5.634 10.806 -6.549 1.00 0.00 C ATOM 396 CD PRO A 74 5.996 9.479 -7.159 1.00 0.00 C ATOM 0 HA PRO A 74 2.793 9.630 -7.768 1.00 0.00 H new ATOM 0 HB2 PRO A 74 3.817 11.942 -6.641 1.00 0.00 H new ATOM 0 HB3 PRO A 74 3.689 10.460 -5.715 1.00 0.00 H new ATOM 0 HG2 PRO A 74 6.095 11.625 -7.100 1.00 0.00 H new ATOM 0 HG3 PRO A 74 5.992 10.872 -5.522 1.00 0.00 H new ATOM 0 HD2 PRO A 74 6.952 9.525 -7.681 1.00 0.00 H new ATOM 0 HD3 PRO A 74 6.083 8.700 -6.402 1.00 0.00 H new ATOM 404 N ALA A 75 4.513 11.136 -9.970 1.00 0.00 N ATOM 405 CA ALA A 75 4.387 12.046 -11.146 1.00 0.00 C ATOM 406 C ALA A 75 3.650 11.344 -12.294 1.00 0.00 C ATOM 407 O ALA A 75 3.162 11.987 -13.205 1.00 0.00 O ATOM 408 CB ALA A 75 5.826 12.368 -11.552 1.00 0.00 C ATOM 0 H ALA A 75 5.361 10.569 -9.951 1.00 0.00 H new ATOM 0 HA ALA A 75 3.816 12.944 -10.910 1.00 0.00 H new ATOM 0 HB1 ALA A 75 5.820 13.035 -12.414 1.00 0.00 H new ATOM 0 HB2 ALA A 75 6.339 12.853 -10.721 1.00 0.00 H new ATOM 0 HB3 ALA A 75 6.346 11.446 -11.811 1.00 0.00 H new ATOM 414 N PHE A 76 3.559 10.033 -12.259 1.00 0.00 N ATOM 415 CA PHE A 76 2.848 9.300 -13.351 1.00 0.00 C ATOM 416 C PHE A 76 1.447 8.892 -12.889 1.00 0.00 C ATOM 417 O PHE A 76 1.189 8.756 -11.707 1.00 0.00 O ATOM 418 CB PHE A 76 3.704 8.063 -13.625 1.00 0.00 C ATOM 419 CG PHE A 76 4.870 8.443 -14.504 1.00 0.00 C ATOM 420 CD1 PHE A 76 4.653 8.762 -15.849 1.00 0.00 C ATOM 421 CD2 PHE A 76 6.165 8.478 -13.976 1.00 0.00 C ATOM 422 CE1 PHE A 76 5.732 9.115 -16.667 1.00 0.00 C ATOM 423 CE2 PHE A 76 7.245 8.831 -14.794 1.00 0.00 C ATOM 424 CZ PHE A 76 7.028 9.150 -16.139 1.00 0.00 C ATOM 0 H PHE A 76 3.946 9.443 -11.522 1.00 0.00 H new ATOM 0 HA PHE A 76 2.722 9.913 -14.244 1.00 0.00 H new ATOM 0 HB2 PHE A 76 4.064 7.642 -12.686 1.00 0.00 H new ATOM 0 HB3 PHE A 76 3.104 7.293 -14.111 1.00 0.00 H new ATOM 0 HD1 PHE A 76 3.653 8.736 -16.256 1.00 0.00 H new ATOM 0 HD2 PHE A 76 6.332 8.233 -12.937 1.00 0.00 H new ATOM 0 HE1 PHE A 76 5.565 9.360 -17.705 1.00 0.00 H new ATOM 0 HE2 PHE A 76 8.245 8.857 -14.387 1.00 0.00 H new ATOM 0 HZ PHE A 76 7.861 9.423 -16.770 1.00 0.00 H new ATOM 434 N GLU A 77 0.541 8.700 -13.815 1.00 0.00 N ATOM 435 CA GLU A 77 -0.848 8.303 -13.440 1.00 0.00 C ATOM 436 C GLU A 77 -1.474 7.450 -14.549 1.00 0.00 C ATOM 437 O GLU A 77 -0.894 7.264 -15.602 1.00 0.00 O ATOM 438 CB GLU A 77 -1.608 9.620 -13.283 1.00 0.00 C ATOM 439 CG GLU A 77 -2.607 9.501 -12.131 1.00 0.00 C ATOM 440 CD GLU A 77 -3.848 10.340 -12.441 1.00 0.00 C ATOM 441 OE1 GLU A 77 -3.767 11.551 -12.312 1.00 0.00 O ATOM 442 OE2 GLU A 77 -4.857 9.758 -12.802 1.00 0.00 O ATOM 0 H GLU A 77 0.705 8.802 -14.817 1.00 0.00 H new ATOM 0 HA GLU A 77 -0.874 7.706 -12.528 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -0.909 10.434 -13.089 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -2.131 9.862 -14.208 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -2.888 8.458 -11.986 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -2.149 9.840 -11.202 1.00 0.00 H new ATOM 449 N GLY A 78 -2.655 6.935 -14.315 1.00 0.00 N ATOM 450 CA GLY A 78 -3.329 6.093 -15.347 1.00 0.00 C ATOM 451 C GLY A 78 -3.439 4.654 -14.840 1.00 0.00 C ATOM 452 O GLY A 78 -2.730 4.249 -13.939 1.00 0.00 O ATOM 0 H GLY A 78 -3.182 7.063 -13.451 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -4.321 6.490 -15.564 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -2.764 6.119 -16.279 1.00 0.00 H new ATOM 456 N ARG A 79 -4.326 3.879 -15.414 1.00 0.00 N ATOM 457 CA ARG A 79 -4.488 2.459 -14.970 1.00 0.00 C ATOM 458 C ARG A 79 -3.181 1.690 -15.177 1.00 0.00 C ATOM 459 O ARG A 79 -2.738 0.958 -14.313 1.00 0.00 O ATOM 460 CB ARG A 79 -5.595 1.882 -15.856 1.00 0.00 C ATOM 461 CG ARG A 79 -6.268 0.712 -15.135 1.00 0.00 C ATOM 462 CD ARG A 79 -7.666 0.489 -15.717 1.00 0.00 C ATOM 463 NE ARG A 79 -8.521 0.135 -14.544 1.00 0.00 N ATOM 464 CZ ARG A 79 -8.537 -1.088 -14.053 1.00 0.00 C ATOM 465 NH1 ARG A 79 -7.654 -1.986 -14.422 1.00 0.00 N ATOM 466 NH2 ARG A 79 -9.442 -1.409 -13.168 1.00 0.00 N ATOM 0 H ARG A 79 -4.945 4.168 -16.171 1.00 0.00 H new ATOM 0 HA ARG A 79 -4.738 2.386 -13.912 1.00 0.00 H new ATOM 0 HB2 ARG A 79 -6.330 2.653 -16.086 1.00 0.00 H new ATOM 0 HB3 ARG A 79 -5.178 1.546 -16.805 1.00 0.00 H new ATOM 0 HG2 ARG A 79 -5.668 -0.191 -15.246 1.00 0.00 H new ATOM 0 HG3 ARG A 79 -6.336 0.920 -14.067 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -8.033 1.385 -16.217 1.00 0.00 H new ATOM 0 HD3 ARG A 79 -7.662 -0.310 -16.458 1.00 0.00 H new ATOM 0 HE ARG A 79 -9.104 0.854 -14.115 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -6.934 -1.744 -15.103 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -7.687 -2.926 -14.028 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -10.126 -0.716 -12.864 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -9.465 -2.352 -12.781 1.00 0.00 H new ATOM 480 N ASN A 80 -2.562 1.857 -16.318 1.00 0.00 N ATOM 481 CA ASN A 80 -1.279 1.145 -16.594 1.00 0.00 C ATOM 482 C ASN A 80 -0.116 2.139 -16.577 1.00 0.00 C ATOM 483 O ASN A 80 0.874 1.963 -17.261 1.00 0.00 O ATOM 484 CB ASN A 80 -1.452 0.542 -17.988 1.00 0.00 C ATOM 485 CG ASN A 80 -2.271 -0.746 -17.890 1.00 0.00 C ATOM 486 OD1 ASN A 80 -3.256 -0.906 -18.582 1.00 0.00 O ATOM 487 ND2 ASN A 80 -1.903 -1.677 -17.052 1.00 0.00 N ATOM 0 H ASN A 80 -2.892 2.458 -17.073 1.00 0.00 H new ATOM 0 HA ASN A 80 -1.058 0.382 -15.848 1.00 0.00 H new ATOM 0 HB2 ASN A 80 -1.952 1.254 -18.644 1.00 0.00 H new ATOM 0 HB3 ASN A 80 -0.477 0.333 -18.429 1.00 0.00 H new ATOM 0 HD21 ASN A 80 -2.443 -2.539 -16.978 1.00 0.00 H new ATOM 0 HD22 ASN A 80 -1.076 -1.542 -16.471 1.00 0.00 H new ATOM 494 N CYS A 81 -0.233 3.190 -15.798 1.00 0.00 N ATOM 495 CA CYS A 81 0.856 4.218 -15.721 1.00 0.00 C ATOM 496 C CYS A 81 1.213 4.735 -17.120 1.00 0.00 C ATOM 497 O CYS A 81 2.358 4.699 -17.532 1.00 0.00 O ATOM 498 CB CYS A 81 2.052 3.505 -15.084 1.00 0.00 C ATOM 499 SG CYS A 81 1.769 3.323 -13.306 1.00 0.00 S ATOM 0 H CYS A 81 -1.043 3.381 -15.208 1.00 0.00 H new ATOM 0 HA CYS A 81 0.549 5.086 -15.137 1.00 0.00 H new ATOM 0 HB2 CYS A 81 2.192 2.526 -15.543 1.00 0.00 H new ATOM 0 HB3 CYS A 81 2.965 4.074 -15.261 1.00 0.00 H new ATOM 504 N GLU A 82 0.238 5.214 -17.849 1.00 0.00 N ATOM 505 CA GLU A 82 0.510 5.738 -19.223 1.00 0.00 C ATOM 506 C GLU A 82 0.174 7.233 -19.302 1.00 0.00 C ATOM 507 O GLU A 82 -0.114 7.755 -20.363 1.00 0.00 O ATOM 508 CB GLU A 82 -0.403 4.927 -20.151 1.00 0.00 C ATOM 509 CG GLU A 82 -1.868 5.105 -19.736 1.00 0.00 C ATOM 510 CD GLU A 82 -2.780 4.556 -20.835 1.00 0.00 C ATOM 511 OE1 GLU A 82 -2.583 3.417 -21.227 1.00 0.00 O ATOM 512 OE2 GLU A 82 -3.660 5.283 -21.264 1.00 0.00 O ATOM 0 H GLU A 82 -0.737 5.265 -17.552 1.00 0.00 H new ATOM 0 HA GLU A 82 1.560 5.638 -19.499 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -0.267 5.252 -21.183 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -0.131 3.872 -20.111 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -2.057 4.584 -18.798 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -2.083 6.160 -19.564 1.00 0.00 H new ATOM 519 N THR A 83 0.212 7.922 -18.187 1.00 0.00 N ATOM 520 CA THR A 83 -0.103 9.382 -18.194 1.00 0.00 C ATOM 521 C THR A 83 0.914 10.144 -17.340 1.00 0.00 C ATOM 522 O THR A 83 1.020 9.929 -16.146 1.00 0.00 O ATOM 523 CB THR A 83 -1.502 9.486 -17.584 1.00 0.00 C ATOM 524 OG1 THR A 83 -2.378 8.595 -18.258 1.00 0.00 O ATOM 525 CG2 THR A 83 -2.018 10.919 -17.727 1.00 0.00 C ATOM 0 H THR A 83 0.448 7.535 -17.273 1.00 0.00 H new ATOM 0 HA THR A 83 -0.062 9.811 -19.195 1.00 0.00 H new ATOM 0 HB THR A 83 -1.458 9.222 -16.527 1.00 0.00 H new ATOM 0 HG1 THR A 83 -3.274 8.659 -17.867 1.00 0.00 H new ATOM 0 HG21 THR A 83 -3.015 10.992 -17.292 1.00 0.00 H new ATOM 0 HG22 THR A 83 -1.345 11.602 -17.208 1.00 0.00 H new ATOM 0 HG23 THR A 83 -2.062 11.186 -18.783 1.00 0.00 H new ATOM 533 N HIS A 84 1.663 11.030 -17.945 1.00 0.00 N ATOM 534 CA HIS A 84 2.680 11.811 -17.177 1.00 0.00 C ATOM 535 C HIS A 84 2.013 12.991 -16.465 1.00 0.00 C ATOM 536 O HIS A 84 1.910 14.076 -17.008 1.00 0.00 O ATOM 537 CB HIS A 84 3.673 12.311 -18.227 1.00 0.00 C ATOM 538 CG HIS A 84 5.052 12.358 -17.630 1.00 0.00 C ATOM 539 ND1 HIS A 84 6.102 11.607 -18.135 1.00 0.00 N ATOM 540 CD2 HIS A 84 5.570 13.061 -16.570 1.00 0.00 C ATOM 541 CE1 HIS A 84 7.188 11.874 -17.386 1.00 0.00 C ATOM 542 NE2 HIS A 84 6.919 12.753 -16.418 1.00 0.00 N ATOM 0 H HIS A 84 1.614 11.247 -18.940 1.00 0.00 H new ATOM 0 HA HIS A 84 3.167 11.210 -16.409 1.00 0.00 H new ATOM 0 HB2 HIS A 84 3.663 11.652 -19.095 1.00 0.00 H new ATOM 0 HB3 HIS A 84 3.382 13.302 -18.576 1.00 0.00 H new ATOM 0 HD2 HIS A 84 5.015 13.748 -15.949 1.00 0.00 H new ATOM 0 HE1 HIS A 84 8.159 11.431 -17.548 1.00 0.00 H new ATOM 0 HE2 HIS A 84 7.563 13.120 -15.718 1.00 0.00 H new ATOM 550 N LYS A 85 1.561 12.785 -15.254 1.00 0.00 N ATOM 551 CA LYS A 85 0.900 13.891 -14.496 1.00 0.00 C ATOM 552 C LYS A 85 1.947 14.724 -13.753 1.00 0.00 C ATOM 553 O LYS A 85 2.164 14.548 -12.568 1.00 0.00 O ATOM 554 CB LYS A 85 -0.032 13.192 -13.506 1.00 0.00 C ATOM 555 CG LYS A 85 -1.317 12.771 -14.224 1.00 0.00 C ATOM 556 CD LYS A 85 -2.175 14.007 -14.502 1.00 0.00 C ATOM 557 CE LYS A 85 -2.920 13.825 -15.827 1.00 0.00 C ATOM 558 NZ LYS A 85 -1.910 14.129 -16.879 1.00 0.00 N ATOM 0 H LYS A 85 1.621 11.897 -14.756 1.00 0.00 H new ATOM 0 HA LYS A 85 0.359 14.574 -15.151 1.00 0.00 H new ATOM 0 HB2 LYS A 85 0.462 12.319 -13.080 1.00 0.00 H new ATOM 0 HB3 LYS A 85 -0.268 13.861 -12.678 1.00 0.00 H new ATOM 0 HG2 LYS A 85 -1.075 12.266 -15.159 1.00 0.00 H new ATOM 0 HG3 LYS A 85 -1.872 12.060 -13.612 1.00 0.00 H new ATOM 0 HD2 LYS A 85 -2.887 14.159 -13.690 1.00 0.00 H new ATOM 0 HD3 LYS A 85 -1.547 14.897 -14.545 1.00 0.00 H new ATOM 0 HE2 LYS A 85 -3.303 12.810 -15.929 1.00 0.00 H new ATOM 0 HE3 LYS A 85 -3.776 14.497 -15.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 85 -2.171 13.643 -17.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 85 -1.879 15.155 -17.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 85 -0.974 13.801 -16.567 1.00 0.00 H new