USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 244 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 29 ASN : amide:sc= 0.959 K(o=2.3,f=0.17) USER MOD Set 1.2: A 34 ASN : amide:sc= 1.37 K(o=2.3,f=0.17) USER MOD Single : A 7 GLN : amide:sc= 1.15 K(o=1.1,f=-0.1) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 SER OG : rot 86:sc= 1.1 USER MOD Single : A 20 GLN : amide:sc= 0.984 K(o=0.98,f=-8.8!) USER MOD Single : A 24 LYS NZ :NH3+ 139:sc= 2.5 (180deg=0.86) USER MOD Single : A 35 SER OG : rot 78:sc= 0.863 USER MOD Single : A 43 HIS : no HE2:sc= 0.632 K(o=0.63,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 6 -4.800 12.116 -0.331 1.00 0.00 N ATOM 65 CA CYS A 6 -5.058 13.531 -0.685 1.00 0.00 C ATOM 66 C CYS A 6 -4.373 14.003 -1.981 1.00 0.00 C ATOM 67 O CYS A 6 -5.030 14.469 -2.906 1.00 0.00 O ATOM 68 CB CYS A 6 -4.705 14.454 0.500 1.00 0.00 C ATOM 69 SG CYS A 6 -5.848 15.817 0.876 1.00 0.00 S ATOM 0 HA CYS A 6 -6.126 13.595 -0.893 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.615 13.835 1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.721 14.883 0.310 1.00 0.00 H new ATOM 74 N GLN A 7 -3.047 13.904 -2.006 1.00 0.00 N ATOM 75 CA GLN A 7 -2.079 14.298 -3.025 1.00 0.00 C ATOM 76 C GLN A 7 -1.024 13.157 -3.085 1.00 0.00 C ATOM 77 O GLN A 7 -1.240 12.124 -2.449 1.00 0.00 O ATOM 78 CB GLN A 7 -1.503 15.681 -2.637 1.00 0.00 C ATOM 79 CG GLN A 7 -2.544 16.691 -2.114 1.00 0.00 C ATOM 80 CD GLN A 7 -1.978 18.109 -2.053 1.00 0.00 C ATOM 81 OE1 GLN A 7 -2.083 18.866 -3.005 1.00 0.00 O ATOM 82 NE2 GLN A 7 -1.355 18.548 -0.974 1.00 0.00 N ATOM 0 H GLN A 7 -2.564 13.492 -1.208 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.503 14.418 -4.022 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -0.739 15.539 -1.873 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -1.007 16.110 -3.508 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -3.421 16.677 -2.761 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -2.876 16.389 -1.121 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -1.251 17.939 -0.162 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -0.978 19.496 -0.953 1.00 0.00 H new ATOM 91 N PRO A 8 0.107 13.230 -3.815 1.00 0.00 N ATOM 92 CA PRO A 8 1.145 12.205 -3.689 1.00 0.00 C ATOM 93 C PRO A 8 1.943 12.392 -2.380 1.00 0.00 C ATOM 94 O PRO A 8 3.049 12.932 -2.414 1.00 0.00 O ATOM 95 CB PRO A 8 1.979 12.329 -4.970 1.00 0.00 C ATOM 96 CG PRO A 8 1.879 13.815 -5.310 1.00 0.00 C ATOM 97 CD PRO A 8 0.484 14.212 -4.824 1.00 0.00 C ATOM 0 HA PRO A 8 0.750 11.192 -3.606 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.012 12.022 -4.809 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.582 11.705 -5.771 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.656 14.392 -4.809 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.993 13.988 -6.380 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.490 15.218 -4.404 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.229 14.215 -5.649 1.00 0.00 H new ATOM 105 N GLY A 9 1.397 11.944 -1.234 1.00 0.00 N ATOM 106 CA GLY A 9 2.105 11.939 0.056 1.00 0.00 C ATOM 107 C GLY A 9 1.494 12.757 1.194 1.00 0.00 C ATOM 108 O GLY A 9 2.191 13.612 1.734 1.00 0.00 O ATOM 0 H GLY A 9 0.448 11.574 -1.179 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.189 10.905 0.391 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.119 12.302 -0.114 1.00 0.00 H new ATOM 112 N GLU A 10 0.239 12.510 1.590 1.00 0.00 N ATOM 113 CA GLU A 10 -0.409 13.246 2.698 1.00 0.00 C ATOM 114 C GLU A 10 -0.993 12.287 3.745 1.00 0.00 C ATOM 115 O GLU A 10 -0.559 11.137 3.853 1.00 0.00 O ATOM 116 CB GLU A 10 -1.433 14.256 2.148 1.00 0.00 C ATOM 117 CG GLU A 10 -0.806 15.266 1.175 1.00 0.00 C ATOM 118 CD GLU A 10 -0.251 16.496 1.893 1.00 0.00 C ATOM 119 OE1 GLU A 10 0.454 16.327 2.918 1.00 0.00 O ATOM 120 OE2 GLU A 10 -0.611 17.609 1.441 1.00 0.00 O ATOM 0 H GLU A 10 -0.356 11.802 1.160 1.00 0.00 H new ATOM 0 HA GLU A 10 0.347 13.827 3.226 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.232 13.717 1.640 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.889 14.794 2.979 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.005 14.781 0.618 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.555 15.580 0.448 1.00 0.00 H new ATOM 127 N PHE A 11 -1.930 12.741 4.584 1.00 0.00 N ATOM 128 CA PHE A 11 -2.631 11.935 5.589 1.00 0.00 C ATOM 129 C PHE A 11 -4.129 11.633 5.296 1.00 0.00 C ATOM 130 O PHE A 11 -5.052 12.445 5.130 1.00 0.00 O ATOM 131 CB PHE A 11 -2.398 12.572 6.965 1.00 0.00 C ATOM 132 CG PHE A 11 -3.149 11.978 8.143 1.00 0.00 C ATOM 133 CD1 PHE A 11 -3.405 10.594 8.241 1.00 0.00 C ATOM 134 CD2 PHE A 11 -3.610 12.836 9.159 1.00 0.00 C ATOM 135 CE1 PHE A 11 -4.190 10.091 9.293 1.00 0.00 C ATOM 136 CE2 PHE A 11 -4.395 12.332 10.204 1.00 0.00 C ATOM 137 CZ PHE A 11 -4.696 10.964 10.267 1.00 0.00 C ATOM 0 H PHE A 11 -2.232 13.715 4.582 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.199 10.935 5.559 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -1.332 12.521 7.184 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.659 13.628 6.896 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -2.996 9.918 7.505 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -3.358 13.886 9.133 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.403 9.034 9.351 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -4.770 13.000 10.965 1.00 0.00 H new ATOM 0 HZ PHE A 11 -5.317 10.583 11.065 1.00 0.00 H new ATOM 147 N ALA A 12 -4.423 10.318 5.264 1.00 0.00 N ATOM 148 CA ALA A 12 -5.778 9.752 5.293 1.00 0.00 C ATOM 149 C ALA A 12 -6.216 9.289 6.697 1.00 0.00 C ATOM 150 O ALA A 12 -5.728 8.288 7.220 1.00 0.00 O ATOM 151 CB ALA A 12 -5.900 8.619 4.273 1.00 0.00 C ATOM 0 H ALA A 12 -3.698 9.602 5.216 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.462 10.555 5.019 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.909 8.208 4.305 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -5.697 9.005 3.274 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.181 7.835 4.512 1.00 0.00 H new ATOM 157 N CYS A 13 -7.176 10.011 7.284 1.00 0.00 N ATOM 158 CA CYS A 13 -7.863 9.678 8.516 1.00 0.00 C ATOM 159 C CYS A 13 -8.918 8.609 8.271 1.00 0.00 C ATOM 160 O CYS A 13 -9.874 8.819 7.515 1.00 0.00 O ATOM 161 CB CYS A 13 -8.584 10.925 8.977 1.00 0.00 C ATOM 162 SG CYS A 13 -9.699 10.715 10.356 1.00 0.00 S ATOM 0 H CYS A 13 -7.505 10.889 6.883 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.142 9.314 9.248 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -7.839 11.673 9.248 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -9.149 11.327 8.136 1.00 0.00 H new ATOM 167 N ALA A 14 -8.821 7.498 9.012 1.00 0.00 N ATOM 168 CA ALA A 14 -9.815 6.423 9.051 1.00 0.00 C ATOM 169 C ALA A 14 -11.272 6.866 9.333 1.00 0.00 C ATOM 170 O ALA A 14 -12.188 6.134 8.965 1.00 0.00 O ATOM 171 CB ALA A 14 -9.351 5.389 10.083 1.00 0.00 C ATOM 0 H ALA A 14 -8.022 7.319 9.620 1.00 0.00 H new ATOM 0 HA ALA A 14 -9.864 6.004 8.046 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.074 4.575 10.133 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -8.379 4.993 9.790 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.269 5.863 11.061 1.00 0.00 H new ATOM 177 N ASN A 15 -11.520 8.059 9.905 1.00 0.00 N ATOM 178 CA ASN A 15 -12.881 8.616 10.000 1.00 0.00 C ATOM 179 C ASN A 15 -13.432 9.055 8.625 1.00 0.00 C ATOM 180 O ASN A 15 -14.647 9.055 8.438 1.00 0.00 O ATOM 181 CB ASN A 15 -12.926 9.754 11.040 1.00 0.00 C ATOM 182 CG ASN A 15 -14.339 10.262 11.277 1.00 0.00 C ATOM 183 OD1 ASN A 15 -15.243 9.523 11.632 1.00 0.00 O ATOM 184 ND2 ASN A 15 -14.572 11.543 11.090 1.00 0.00 N ATOM 0 H ASN A 15 -10.796 8.654 10.308 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.544 7.822 10.345 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -12.507 9.400 11.982 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -12.298 10.578 10.701 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -15.508 11.919 11.242 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -13.817 12.161 10.793 1.00 0.00 H new ATOM 191 N SER A 16 -12.545 9.363 7.662 1.00 0.00 N ATOM 192 CA SER A 16 -12.706 9.565 6.198 1.00 0.00 C ATOM 193 C SER A 16 -12.148 10.929 5.771 1.00 0.00 C ATOM 194 O SER A 16 -12.868 11.734 5.170 1.00 0.00 O ATOM 195 CB SER A 16 -14.134 9.375 5.643 1.00 0.00 C ATOM 196 OG SER A 16 -14.678 8.136 6.027 1.00 0.00 O ATOM 0 H SER A 16 -11.567 9.495 7.920 1.00 0.00 H new ATOM 0 HA SER A 16 -12.125 8.757 5.753 1.00 0.00 H new ATOM 0 HB2 SER A 16 -14.774 10.181 6.001 1.00 0.00 H new ATOM 0 HB3 SER A 16 -14.114 9.443 4.555 1.00 0.00 H new ATOM 0 HG SER A 16 -15.091 8.220 6.912 1.00 0.00 H new ATOM 202 N ARG A 17 -10.890 11.242 6.140 1.00 0.00 N ATOM 203 CA ARG A 17 -10.366 12.619 5.969 1.00 0.00 C ATOM 204 C ARG A 17 -9.031 12.718 5.240 1.00 0.00 C ATOM 205 O ARG A 17 -8.051 12.059 5.540 1.00 0.00 O ATOM 206 CB ARG A 17 -10.339 13.448 7.276 1.00 0.00 C ATOM 207 CG ARG A 17 -11.463 13.236 8.314 1.00 0.00 C ATOM 208 CD ARG A 17 -12.885 13.630 7.889 1.00 0.00 C ATOM 209 NE ARG A 17 -12.956 14.984 7.309 1.00 0.00 N ATOM 210 CZ ARG A 17 -13.222 15.316 6.050 1.00 0.00 C ATOM 211 NH1 ARG A 17 -13.414 14.433 5.093 1.00 0.00 N ATOM 212 NH2 ARG A 17 -13.294 16.584 5.720 1.00 0.00 N ATOM 0 H ARG A 17 -10.229 10.581 6.549 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.107 13.069 5.308 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -9.389 13.250 7.773 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -10.340 14.502 6.999 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -11.472 12.182 8.594 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -11.208 13.801 9.210 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.254 12.908 7.160 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.546 13.576 8.754 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.780 15.757 7.950 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -13.362 13.436 5.301 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -13.615 14.746 4.143 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -13.146 17.304 6.427 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -13.498 16.849 4.756 1.00 0.00 H new ATOM 226 N CYS A 18 -8.927 13.631 4.263 1.00 0.00 N ATOM 227 CA CYS A 18 -7.616 13.984 3.707 1.00 0.00 C ATOM 228 C CYS A 18 -7.126 15.344 4.190 1.00 0.00 C ATOM 229 O CYS A 18 -7.765 16.374 3.979 1.00 0.00 O ATOM 230 CB CYS A 18 -7.451 13.665 2.224 1.00 0.00 C ATOM 231 SG CYS A 18 -7.693 14.946 0.975 1.00 0.00 S ATOM 0 H CYS A 18 -9.717 14.128 3.850 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.892 13.293 4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.443 13.273 2.090 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.142 12.855 1.991 1.00 0.00 H new ATOM 236 N ILE A 19 -6.003 15.289 4.907 1.00 0.00 N ATOM 237 CA ILE A 19 -5.266 16.422 5.476 1.00 0.00 C ATOM 238 C ILE A 19 -3.789 16.140 5.228 1.00 0.00 C ATOM 239 O ILE A 19 -3.544 14.979 4.917 1.00 0.00 O ATOM 240 CB ILE A 19 -5.544 16.559 6.992 1.00 0.00 C ATOM 241 CG1 ILE A 19 -5.496 15.208 7.751 1.00 0.00 C ATOM 242 CG2 ILE A 19 -6.857 17.324 7.219 1.00 0.00 C ATOM 243 CD1 ILE A 19 -6.805 14.422 7.908 1.00 0.00 C ATOM 0 H ILE A 19 -5.555 14.398 5.120 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.575 17.359 5.013 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.731 17.142 7.424 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.779 14.564 7.241 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.100 15.399 8.748 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.044 17.416 8.289 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -6.780 18.318 6.778 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -7.679 16.782 6.752 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.613 13.501 8.459 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -7.529 15.027 8.453 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -7.204 14.179 6.923 1.00 0.00 H new ATOM 255 N GLN A 20 -2.952 17.161 5.404 1.00 0.00 N ATOM 256 CA GLN A 20 -1.550 17.187 5.037 1.00 0.00 C ATOM 257 C GLN A 20 -0.629 16.671 6.146 1.00 0.00 C ATOM 258 O GLN A 20 -0.890 16.992 7.307 1.00 0.00 O ATOM 259 CB GLN A 20 -1.162 18.625 4.626 1.00 0.00 C ATOM 260 CG GLN A 20 -1.381 19.671 5.741 1.00 0.00 C ATOM 261 CD GLN A 20 -0.927 21.096 5.426 1.00 0.00 C ATOM 262 OE1 GLN A 20 -0.816 21.927 6.326 1.00 0.00 O ATOM 263 NE2 GLN A 20 -0.660 21.444 4.182 1.00 0.00 N ATOM 0 H GLN A 20 -3.257 18.036 5.830 1.00 0.00 H new ATOM 0 HA GLN A 20 -1.415 16.507 4.196 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -0.113 18.638 4.329 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -1.745 18.913 3.751 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.443 19.695 5.984 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -0.857 19.334 6.635 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -0.750 20.760 3.431 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -0.364 22.397 3.971 1.00 0.00 H new ATOM 272 N GLU A 21 0.438 15.988 5.718 1.00 0.00 N ATOM 273 CA GLU A 21 1.362 15.165 6.511 1.00 0.00 C ATOM 274 C GLU A 21 2.061 15.918 7.647 1.00 0.00 C ATOM 275 O GLU A 21 2.464 15.301 8.624 1.00 0.00 O ATOM 276 CB GLU A 21 2.348 14.497 5.527 1.00 0.00 C ATOM 277 CG GLU A 21 3.482 13.690 6.178 1.00 0.00 C ATOM 278 CD GLU A 21 3.935 12.506 5.310 1.00 0.00 C ATOM 279 OE1 GLU A 21 3.192 11.491 5.293 1.00 0.00 O ATOM 280 OE2 GLU A 21 5.024 12.601 4.707 1.00 0.00 O ATOM 0 H GLU A 21 0.700 15.996 4.732 1.00 0.00 H new ATOM 0 HA GLU A 21 0.791 14.405 7.044 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.785 13.835 4.868 1.00 0.00 H new ATOM 0 HB3 GLU A 21 2.789 15.271 4.900 1.00 0.00 H new ATOM 0 HG2 GLU A 21 4.332 14.347 6.362 1.00 0.00 H new ATOM 0 HG3 GLU A 21 3.150 13.319 7.148 1.00 0.00 H new ATOM 287 N ARG A 22 2.045 17.258 7.655 1.00 0.00 N ATOM 288 CA ARG A 22 2.384 18.041 8.838 1.00 0.00 C ATOM 289 C ARG A 22 1.613 17.581 10.088 1.00 0.00 C ATOM 290 O ARG A 22 2.119 17.754 11.189 1.00 0.00 O ATOM 291 CB ARG A 22 2.145 19.512 8.477 1.00 0.00 C ATOM 292 CG ARG A 22 2.009 20.408 9.707 1.00 0.00 C ATOM 293 CD ARG A 22 1.962 21.871 9.279 1.00 0.00 C ATOM 294 NE ARG A 22 0.658 22.272 8.723 1.00 0.00 N ATOM 295 CZ ARG A 22 -0.367 22.806 9.371 1.00 0.00 C ATOM 296 NH1 ARG A 22 -0.400 22.925 10.679 1.00 0.00 N ATOM 297 NH2 ARG A 22 -1.403 23.202 8.672 1.00 0.00 N ATOM 0 H ARG A 22 1.797 17.822 6.842 1.00 0.00 H new ATOM 0 HA ARG A 22 3.429 17.896 9.113 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.971 19.869 7.862 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.241 19.591 7.873 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.103 20.151 10.257 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.849 20.244 10.382 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.193 22.502 10.138 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.738 22.050 8.534 1.00 0.00 H new ATOM 0 HE ARG A 22 0.529 22.121 7.723 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.386 22.599 11.241 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.212 23.343 11.133 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -1.405 23.095 7.658 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.207 23.617 9.143 1.00 0.00 H new ATOM 311 N TRP A 23 0.410 17.017 9.912 1.00 0.00 N ATOM 312 CA TRP A 23 -0.512 16.670 10.991 1.00 0.00 C ATOM 313 C TRP A 23 -0.275 15.196 11.447 1.00 0.00 C ATOM 314 O TRP A 23 -0.809 14.636 12.412 1.00 0.00 O ATOM 315 CB TRP A 23 -1.946 16.966 10.494 1.00 0.00 C ATOM 316 CG TRP A 23 -2.346 18.321 9.920 1.00 0.00 C ATOM 317 CD1 TRP A 23 -1.546 19.237 9.327 1.00 0.00 C ATOM 318 CD2 TRP A 23 -3.692 18.899 9.806 1.00 0.00 C ATOM 319 NE1 TRP A 23 -2.280 20.309 8.872 1.00 0.00 N ATOM 320 CE2 TRP A 23 -3.610 20.168 9.158 1.00 0.00 C ATOM 321 CE3 TRP A 23 -4.989 18.481 10.159 1.00 0.00 C ATOM 322 CZ2 TRP A 23 -4.726 20.981 8.907 1.00 0.00 C ATOM 323 CZ3 TRP A 23 -6.120 19.292 9.949 1.00 0.00 C ATOM 324 CH2 TRP A 23 -5.994 20.543 9.321 1.00 0.00 C ATOM 0 H TRP A 23 0.046 16.785 8.988 1.00 0.00 H new ATOM 0 HA TRP A 23 -0.344 17.270 11.885 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -2.171 16.223 9.729 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -2.614 16.772 11.333 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.475 19.140 9.224 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.881 21.110 8.382 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -5.120 17.506 10.605 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -4.611 21.929 8.403 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -7.092 18.950 10.273 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -6.864 21.161 9.158 1.00 0.00 H new ATOM 335 N LYS A 24 0.630 14.469 10.755 1.00 0.00 N ATOM 336 CA LYS A 24 1.089 13.150 11.193 1.00 0.00 C ATOM 337 C LYS A 24 2.124 13.346 12.296 1.00 0.00 C ATOM 338 O LYS A 24 3.250 13.746 12.004 1.00 0.00 O ATOM 339 CB LYS A 24 1.669 12.391 9.987 1.00 0.00 C ATOM 340 CG LYS A 24 0.599 12.110 8.922 1.00 0.00 C ATOM 341 CD LYS A 24 1.207 11.514 7.642 1.00 0.00 C ATOM 342 CE LYS A 24 0.578 10.225 7.119 1.00 0.00 C ATOM 343 NZ LYS A 24 1.048 9.981 5.734 1.00 0.00 N ATOM 0 H LYS A 24 1.055 14.785 9.884 1.00 0.00 H new ATOM 0 HA LYS A 24 0.267 12.556 11.592 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.477 12.974 9.545 1.00 0.00 H new ATOM 0 HB3 LYS A 24 2.102 11.449 10.324 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.143 11.422 9.326 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.077 13.035 8.679 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.147 12.266 6.855 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.265 11.327 7.823 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.850 9.387 7.761 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.509 10.302 7.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.252 8.969 5.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.310 10.270 5.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.912 10.533 5.558 1.00 0.00 H new ATOM 357 N CYS A 25 1.740 13.072 13.549 1.00 0.00 N ATOM 358 CA CYS A 25 2.513 13.430 14.741 1.00 0.00 C ATOM 359 C CYS A 25 3.009 14.872 14.772 1.00 0.00 C ATOM 360 O CYS A 25 4.193 15.153 14.977 1.00 0.00 O ATOM 361 CB CYS A 25 3.606 12.425 15.093 1.00 0.00 C ATOM 362 SG CYS A 25 4.822 11.916 13.855 1.00 0.00 S ATOM 0 H CYS A 25 0.869 12.587 13.765 1.00 0.00 H new ATOM 0 HA CYS A 25 1.779 13.369 15.545 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.160 12.835 15.937 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.110 11.521 15.446 1.00 0.00 H new ATOM 367 N ASP A 26 2.062 15.791 14.672 1.00 0.00 N ATOM 368 CA ASP A 26 2.123 17.071 15.366 1.00 0.00 C ATOM 369 C ASP A 26 1.676 16.959 16.835 1.00 0.00 C ATOM 370 O ASP A 26 2.251 17.635 17.689 1.00 0.00 O ATOM 371 CB ASP A 26 1.193 18.081 14.671 1.00 0.00 C ATOM 372 CG ASP A 26 -0.236 17.563 14.632 1.00 0.00 C ATOM 373 OD1 ASP A 26 -0.397 16.463 14.070 1.00 0.00 O ATOM 374 OD2 ASP A 26 -1.085 18.222 15.266 1.00 0.00 O ATOM 0 H ASP A 26 1.223 15.671 14.104 1.00 0.00 H new ATOM 0 HA ASP A 26 3.162 17.398 15.337 1.00 0.00 H new ATOM 0 HB2 ASP A 26 1.225 19.034 15.199 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.545 18.267 13.656 1.00 0.00 H new ATOM 379 N GLY A 27 0.656 16.138 17.127 1.00 0.00 N ATOM 380 CA GLY A 27 0.033 16.014 18.443 1.00 0.00 C ATOM 381 C GLY A 27 -1.477 16.296 18.504 1.00 0.00 C ATOM 382 O GLY A 27 -2.094 15.843 19.470 1.00 0.00 O ATOM 0 H GLY A 27 0.233 15.526 16.429 1.00 0.00 H new ATOM 0 HA2 GLY A 27 0.209 15.004 18.812 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.538 16.696 19.127 1.00 0.00 H new ATOM 386 N ASP A 28 -2.096 17.001 17.542 1.00 0.00 N ATOM 387 CA ASP A 28 -3.556 17.156 17.506 1.00 0.00 C ATOM 388 C ASP A 28 -4.247 15.914 16.940 1.00 0.00 C ATOM 389 O ASP A 28 -3.889 15.276 15.950 1.00 0.00 O ATOM 390 CB ASP A 28 -4.016 18.421 16.753 1.00 0.00 C ATOM 391 CG ASP A 28 -3.897 19.704 17.589 1.00 0.00 C ATOM 392 OD1 ASP A 28 -4.278 19.651 18.781 1.00 0.00 O ATOM 393 OD2 ASP A 28 -3.513 20.751 17.018 1.00 0.00 O ATOM 0 H ASP A 28 -1.607 17.471 16.781 1.00 0.00 H new ATOM 0 HA ASP A 28 -3.860 17.277 18.546 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -3.422 18.531 15.845 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -5.053 18.293 16.442 1.00 0.00 H new ATOM 398 N ASN A 29 -5.383 15.552 17.561 1.00 0.00 N ATOM 399 CA ASN A 29 -6.211 14.362 17.280 1.00 0.00 C ATOM 400 C ASN A 29 -6.702 14.161 15.836 1.00 0.00 C ATOM 401 O ASN A 29 -7.636 13.385 15.638 1.00 0.00 O ATOM 402 CB ASN A 29 -7.508 14.454 18.102 1.00 0.00 C ATOM 403 CG ASN A 29 -7.316 14.758 19.578 1.00 0.00 C ATOM 404 OD1 ASN A 29 -7.747 15.784 20.076 1.00 0.00 O ATOM 405 ND2 ASN A 29 -6.653 13.892 20.317 1.00 0.00 N ATOM 0 H ASN A 29 -5.772 16.114 18.318 1.00 0.00 H new ATOM 0 HA ASN A 29 -5.537 13.539 17.520 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -8.141 15.227 17.667 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -8.047 13.511 18.008 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.499 14.079 21.308 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.293 13.034 19.898 1.00 0.00 H new ATOM 412 N ASP A 30 -6.226 14.957 14.890 1.00 0.00 N ATOM 413 CA ASP A 30 -6.855 15.880 13.965 1.00 0.00 C ATOM 414 C ASP A 30 -7.949 15.217 13.118 1.00 0.00 C ATOM 415 O ASP A 30 -8.937 15.830 12.715 1.00 0.00 O ATOM 416 CB ASP A 30 -5.680 16.474 13.166 1.00 0.00 C ATOM 417 CG ASP A 30 -5.055 15.481 12.173 1.00 0.00 C ATOM 418 OD1 ASP A 30 -5.753 15.260 11.154 1.00 0.00 O ATOM 419 OD2 ASP A 30 -3.919 14.977 12.356 1.00 0.00 O ATOM 0 H ASP A 30 -5.218 14.966 14.733 1.00 0.00 H new ATOM 0 HA ASP A 30 -7.414 16.670 14.466 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -6.027 17.352 12.621 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -4.912 16.814 13.861 1.00 0.00 H new ATOM 424 N CYS A 31 -7.795 13.907 12.992 1.00 0.00 N ATOM 425 CA CYS A 31 -8.711 12.908 12.521 1.00 0.00 C ATOM 426 C CYS A 31 -10.023 12.708 13.302 1.00 0.00 C ATOM 427 O CYS A 31 -10.981 12.163 12.754 1.00 0.00 O ATOM 428 CB CYS A 31 -7.835 11.652 12.451 1.00 0.00 C ATOM 429 SG CYS A 31 -8.543 10.109 11.876 1.00 0.00 S ATOM 0 H CYS A 31 -6.908 13.478 13.254 1.00 0.00 H new ATOM 0 HA CYS A 31 -9.143 13.213 11.568 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -6.987 11.882 11.806 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.437 11.476 13.450 1.00 0.00 H new ATOM 434 N LEU A 32 -10.099 13.126 14.568 1.00 0.00 N ATOM 435 CA LEU A 32 -11.181 12.889 15.541 1.00 0.00 C ATOM 436 C LEU A 32 -11.331 11.410 15.957 1.00 0.00 C ATOM 437 O LEU A 32 -11.612 11.126 17.117 1.00 0.00 O ATOM 438 CB LEU A 32 -12.475 13.609 15.082 1.00 0.00 C ATOM 439 CG LEU A 32 -13.668 12.748 14.603 1.00 0.00 C ATOM 440 CD1 LEU A 32 -14.550 12.247 15.754 1.00 0.00 C ATOM 441 CD2 LEU A 32 -14.570 13.597 13.700 1.00 0.00 C ATOM 0 H LEU A 32 -9.349 13.683 14.976 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.907 13.349 16.490 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -12.823 14.226 15.911 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -12.208 14.286 14.271 1.00 0.00 H new ATOM 0 HG LEU A 32 -13.238 11.889 14.087 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -15.368 11.650 15.352 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -13.953 11.636 16.430 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -14.956 13.099 16.299 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.413 12.996 13.359 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -14.940 14.456 14.260 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -13.999 13.944 12.838 1.00 0.00 H new ATOM 453 N ASP A 33 -11.038 10.479 15.045 1.00 0.00 N ATOM 454 CA ASP A 33 -10.723 9.070 15.309 1.00 0.00 C ATOM 455 C ASP A 33 -9.330 8.936 15.947 1.00 0.00 C ATOM 456 O ASP A 33 -9.037 7.916 16.563 1.00 0.00 O ATOM 457 CB ASP A 33 -10.859 8.301 13.977 1.00 0.00 C ATOM 458 CG ASP A 33 -9.919 7.104 13.785 1.00 0.00 C ATOM 459 OD1 ASP A 33 -8.749 7.345 13.395 1.00 0.00 O ATOM 460 OD2 ASP A 33 -10.401 5.963 13.938 1.00 0.00 O ATOM 0 H ASP A 33 -11.012 10.698 14.049 1.00 0.00 H new ATOM 0 HA ASP A 33 -11.417 8.639 16.031 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -11.886 7.947 13.890 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -10.693 9.002 13.159 1.00 0.00 H new ATOM 465 N ASN A 34 -8.511 9.998 15.861 1.00 0.00 N ATOM 466 CA ASN A 34 -7.149 10.078 16.366 1.00 0.00 C ATOM 467 C ASN A 34 -6.299 8.929 15.796 1.00 0.00 C ATOM 468 O ASN A 34 -5.818 8.064 16.533 1.00 0.00 O ATOM 469 CB ASN A 34 -7.235 10.187 17.908 1.00 0.00 C ATOM 470 CG ASN A 34 -5.934 10.481 18.637 1.00 0.00 C ATOM 471 OD1 ASN A 34 -5.769 11.538 19.229 1.00 0.00 O ATOM 472 ND2 ASN A 34 -5.017 9.538 18.660 1.00 0.00 N ATOM 0 H ASN A 34 -8.807 10.865 15.412 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.615 10.966 16.028 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.951 10.971 18.156 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.640 9.252 18.295 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -4.150 9.682 19.178 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -5.173 8.663 18.160 1.00 0.00 H new ATOM 479 N SER A 35 -6.125 8.927 14.466 1.00 0.00 N ATOM 480 CA SER A 35 -5.333 7.922 13.771 1.00 0.00 C ATOM 481 C SER A 35 -3.872 8.281 13.927 1.00 0.00 C ATOM 482 O SER A 35 -3.159 7.535 14.570 1.00 0.00 O ATOM 483 CB SER A 35 -5.742 7.789 12.298 1.00 0.00 C ATOM 484 OG SER A 35 -6.819 6.893 12.090 1.00 0.00 O ATOM 0 H SER A 35 -6.534 9.628 13.848 1.00 0.00 H new ATOM 0 HA SER A 35 -5.514 6.942 14.213 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.018 8.772 11.916 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.882 7.452 11.719 1.00 0.00 H new ATOM 0 HG SER A 35 -7.660 7.330 12.339 1.00 0.00 H new ATOM 490 N ASP A 36 -3.519 9.470 13.458 1.00 0.00 N ATOM 491 CA ASP A 36 -2.252 10.161 13.478 1.00 0.00 C ATOM 492 C ASP A 36 -1.527 9.939 14.810 1.00 0.00 C ATOM 493 O ASP A 36 -0.493 9.275 15.032 1.00 0.00 O ATOM 494 CB ASP A 36 -2.517 11.667 13.122 1.00 0.00 C ATOM 495 CG ASP A 36 -3.898 12.308 13.519 1.00 0.00 C ATOM 496 OD1 ASP A 36 -4.942 11.605 13.437 1.00 0.00 O ATOM 497 OD2 ASP A 36 -3.984 13.492 13.902 1.00 0.00 O ATOM 0 H ASP A 36 -4.220 10.045 12.991 1.00 0.00 H new ATOM 0 HA ASP A 36 -1.568 9.761 12.729 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -1.731 12.260 13.590 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -2.400 11.777 12.044 1.00 0.00 H new ATOM 502 N GLU A 37 -2.198 10.503 15.802 1.00 0.00 N ATOM 503 CA GLU A 37 -1.779 10.581 17.184 1.00 0.00 C ATOM 504 C GLU A 37 -2.077 9.308 17.967 1.00 0.00 C ATOM 505 O GLU A 37 -2.083 9.321 19.198 1.00 0.00 O ATOM 506 CB GLU A 37 -2.367 11.843 17.816 1.00 0.00 C ATOM 507 CG GLU A 37 -2.263 13.042 16.879 1.00 0.00 C ATOM 508 CD GLU A 37 -0.828 13.422 16.484 1.00 0.00 C ATOM 509 OE1 GLU A 37 0.091 12.958 17.215 1.00 0.00 O ATOM 510 OE2 GLU A 37 -0.626 14.202 15.516 1.00 0.00 O ATOM 0 H GLU A 37 -3.105 10.944 15.649 1.00 0.00 H new ATOM 0 HA GLU A 37 -0.693 10.661 17.220 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.412 11.670 18.071 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -1.844 12.062 18.747 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -2.831 12.829 15.973 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -2.734 13.901 17.356 1.00 0.00 H new ATOM 517 N ALA A 38 -2.285 8.182 17.280 1.00 0.00 N ATOM 518 CA ALA A 38 -2.026 6.864 17.831 1.00 0.00 C ATOM 519 C ALA A 38 -0.902 6.210 17.000 1.00 0.00 C ATOM 520 O ALA A 38 -1.045 6.268 15.778 1.00 0.00 O ATOM 521 CB ALA A 38 -3.328 6.071 17.701 1.00 0.00 C ATOM 0 H ALA A 38 -2.639 8.167 16.324 1.00 0.00 H new ATOM 0 HA ALA A 38 -1.713 6.900 18.874 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -3.185 5.068 18.103 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.118 6.575 18.257 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.610 6.004 16.650 1.00 0.00 H new ATOM 527 N PRO A 39 0.098 5.543 17.618 1.00 0.00 N ATOM 528 CA PRO A 39 1.293 4.982 16.967 1.00 0.00 C ATOM 529 C PRO A 39 1.014 3.796 16.019 1.00 0.00 C ATOM 530 O PRO A 39 1.916 3.042 15.668 1.00 0.00 O ATOM 531 CB PRO A 39 2.242 4.620 18.118 1.00 0.00 C ATOM 532 CG PRO A 39 1.288 4.290 19.261 1.00 0.00 C ATOM 533 CD PRO A 39 0.172 5.309 19.055 1.00 0.00 C ATOM 0 HA PRO A 39 1.732 5.713 16.289 1.00 0.00 H new ATOM 0 HB2 PRO A 39 2.877 3.771 17.865 1.00 0.00 H new ATOM 0 HB3 PRO A 39 2.903 5.449 18.371 1.00 0.00 H new ATOM 0 HG2 PRO A 39 0.920 3.266 19.201 1.00 0.00 H new ATOM 0 HG3 PRO A 39 1.766 4.401 20.235 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -0.776 4.931 19.438 1.00 0.00 H new ATOM 0 HD3 PRO A 39 0.386 6.234 19.590 1.00 0.00 H new ATOM 541 N ALA A 40 -0.236 3.662 15.572 1.00 0.00 N ATOM 542 CA ALA A 40 -0.585 3.002 14.317 1.00 0.00 C ATOM 543 C ALA A 40 -0.145 3.857 13.113 1.00 0.00 C ATOM 544 O ALA A 40 0.062 3.327 12.024 1.00 0.00 O ATOM 545 CB ALA A 40 -2.101 2.774 14.295 1.00 0.00 C ATOM 0 H ALA A 40 -1.046 4.015 16.082 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.067 2.045 14.246 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -2.381 2.281 13.364 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -2.387 2.145 15.138 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.614 3.733 14.367 1.00 0.00 H new ATOM 551 N LEU A 41 0.036 5.168 13.334 1.00 0.00 N ATOM 552 CA LEU A 41 0.504 6.143 12.361 1.00 0.00 C ATOM 553 C LEU A 41 1.796 6.744 12.876 1.00 0.00 C ATOM 554 O LEU A 41 2.857 6.340 12.404 1.00 0.00 O ATOM 555 CB LEU A 41 -0.585 7.186 12.094 1.00 0.00 C ATOM 556 CG LEU A 41 -0.185 8.151 10.956 1.00 0.00 C ATOM 557 CD1 LEU A 41 -1.403 8.575 10.132 1.00 0.00 C ATOM 558 CD2 LEU A 41 0.580 9.382 11.463 1.00 0.00 C ATOM 0 H LEU A 41 -0.152 5.589 14.244 1.00 0.00 H new ATOM 0 HA LEU A 41 0.712 5.673 11.400 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -1.516 6.682 11.833 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -0.775 7.755 13.004 1.00 0.00 H new ATOM 0 HG LEU A 41 0.495 7.596 10.310 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.088 9.254 9.340 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.869 7.694 9.691 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.121 9.080 10.778 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.835 10.024 10.620 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.045 9.935 12.165 1.00 0.00 H new ATOM 0 HD23 LEU A 41 1.493 9.062 11.965 1.00 0.00 H new ATOM 570 N CYS A 42 1.733 7.653 13.862 1.00 0.00 N ATOM 571 CA CYS A 42 2.990 8.081 14.498 1.00 0.00 C ATOM 572 C CYS A 42 2.876 8.400 15.992 1.00 0.00 C ATOM 573 O CYS A 42 3.589 7.820 16.809 1.00 0.00 O ATOM 574 CB CYS A 42 3.528 9.289 13.726 1.00 0.00 C ATOM 575 SG CYS A 42 5.074 9.975 14.362 1.00 0.00 S ATOM 0 H CYS A 42 0.881 8.084 14.220 1.00 0.00 H new ATOM 0 HA CYS A 42 3.679 7.237 14.451 1.00 0.00 H new ATOM 0 HB2 CYS A 42 3.677 8.999 12.686 1.00 0.00 H new ATOM 0 HB3 CYS A 42 2.770 10.073 13.733 1.00 0.00 H new ATOM 580 N HIS A 43 2.030 9.370 16.336 1.00 0.00 N ATOM 581 CA HIS A 43 2.008 10.139 17.577 1.00 0.00 C ATOM 582 C HIS A 43 3.338 10.756 18.059 1.00 0.00 C ATOM 583 O HIS A 43 3.445 11.977 18.159 1.00 0.00 O ATOM 584 CB HIS A 43 1.328 9.327 18.682 1.00 0.00 C ATOM 585 CG HIS A 43 0.871 10.225 19.806 1.00 0.00 C ATOM 586 ND1 HIS A 43 0.509 11.557 19.694 1.00 0.00 N ATOM 587 CD2 HIS A 43 0.785 9.875 21.125 1.00 0.00 C ATOM 588 CE1 HIS A 43 0.203 11.984 20.933 1.00 0.00 C ATOM 589 NE2 HIS A 43 0.368 11.001 21.835 1.00 0.00 N ATOM 0 H HIS A 43 1.284 9.660 15.704 1.00 0.00 H new ATOM 0 HA HIS A 43 1.425 11.026 17.328 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.474 8.789 18.271 1.00 0.00 H new ATOM 0 HB3 HIS A 43 2.020 8.579 19.068 1.00 0.00 H new ATOM 0 HD1 HIS A 43 0.480 12.109 18.837 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.001 8.902 21.542 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -0.131 12.983 21.171 1.00 0.00 H new