USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 192 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 15 CYS SG : rot 120:sc= -1.51 USER MOD Set 1.2: A 18 CYS SG : rot -38:sc= 0.338 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.615 K(o=-2.2,f=-8.9!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -1.66 K(o=-2.2,f=-7.8) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 34:sc= 0.504 USER MOD Single : A 25 LYS NZ :NH3+ -111:sc= -1.52 (180deg=-3.05!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot -62:sc= 0.828 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -6.016 -8.199 -13.136 1.00 0.00 N ATOM 129 CA PRO A 12 -6.161 -7.303 -14.287 1.00 0.00 C ATOM 130 C PRO A 12 -5.397 -5.996 -14.104 1.00 0.00 C ATOM 131 O PRO A 12 -5.083 -5.307 -15.075 1.00 0.00 O ATOM 132 CB PRO A 12 -7.667 -7.039 -14.344 1.00 0.00 C ATOM 133 CG PRO A 12 -8.142 -7.249 -12.948 1.00 0.00 C ATOM 134 CD PRO A 12 -7.269 -8.329 -12.372 1.00 0.00 C ATOM 0 HA PRO A 12 -5.757 -7.743 -15.199 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.879 -6.026 -14.686 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.162 -7.719 -15.037 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -8.062 -6.331 -12.366 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.191 -7.545 -12.933 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.105 -8.186 -11.304 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.715 -9.316 -12.497 1.00 0.00 H new ATOM 142 N TYR A 13 -5.101 -5.660 -12.853 1.00 0.00 N ATOM 143 CA TYR A 13 -4.376 -4.433 -12.543 1.00 0.00 C ATOM 144 C TYR A 13 -2.917 -4.733 -12.209 1.00 0.00 C ATOM 145 O TYR A 13 -2.617 -5.344 -11.184 1.00 0.00 O ATOM 146 CB TYR A 13 -5.039 -3.706 -11.373 1.00 0.00 C ATOM 147 CG TYR A 13 -6.547 -3.645 -11.474 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.166 -3.094 -12.589 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.351 -4.139 -10.454 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.543 -3.036 -12.685 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.729 -4.086 -10.543 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.320 -3.533 -11.660 1.00 0.00 C ATOM 153 OH TYR A 13 -10.692 -3.478 -11.752 1.00 0.00 O ATOM 0 H TYR A 13 -5.352 -6.220 -12.038 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.405 -3.791 -13.424 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.765 -4.206 -10.444 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.646 -2.691 -11.317 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.561 -2.705 -13.394 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.891 -4.571 -9.577 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.008 -2.604 -13.558 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.340 -4.476 -9.742 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.090 -3.871 -10.947 1.00 0.00 H new ATOM 163 N GLU A 14 -2.015 -4.296 -13.083 1.00 0.00 N ATOM 164 CA GLU A 14 -0.588 -4.517 -12.881 1.00 0.00 C ATOM 165 C GLU A 14 0.194 -3.219 -13.058 1.00 0.00 C ATOM 166 O GLU A 14 -0.322 -2.238 -13.596 1.00 0.00 O ATOM 167 CB GLU A 14 -0.070 -5.574 -13.859 1.00 0.00 C ATOM 168 CG GLU A 14 -0.521 -6.986 -13.524 1.00 0.00 C ATOM 169 CD GLU A 14 0.222 -8.040 -14.322 1.00 0.00 C ATOM 170 OE1 GLU A 14 1.452 -7.905 -14.482 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.429 -9.001 -14.785 1.00 0.00 O ATOM 0 H GLU A 14 -2.247 -3.788 -13.936 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.442 -4.873 -11.861 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.407 -5.323 -14.865 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.019 -5.543 -13.871 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.371 -7.169 -12.460 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.590 -7.077 -13.716 1.00 0.00 H new ATOM 178 N CYS A 15 1.441 -3.219 -12.600 1.00 0.00 N ATOM 179 CA CYS A 15 2.295 -2.043 -12.705 1.00 0.00 C ATOM 180 C CYS A 15 3.429 -2.280 -13.699 1.00 0.00 C ATOM 181 O CYS A 15 4.378 -3.010 -13.411 1.00 0.00 O ATOM 182 CB CYS A 15 2.872 -1.681 -11.335 1.00 0.00 C ATOM 183 SG CYS A 15 4.105 -0.341 -11.377 1.00 0.00 S ATOM 0 H CYS A 15 1.883 -4.022 -12.152 1.00 0.00 H new ATOM 0 HA CYS A 15 1.686 -1.215 -13.066 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.056 -1.388 -10.675 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.331 -2.569 -10.900 1.00 0.00 H new ATOM 0 HG CYS A 15 3.693 0.651 -10.644 1.00 0.00 H new ATOM 188 N ILE A 16 3.322 -1.659 -14.869 1.00 0.00 N ATOM 189 CA ILE A 16 4.337 -1.802 -15.905 1.00 0.00 C ATOM 190 C ILE A 16 5.637 -1.115 -15.499 1.00 0.00 C ATOM 191 O ILE A 16 6.697 -1.390 -16.060 1.00 0.00 O ATOM 192 CB ILE A 16 3.858 -1.218 -17.247 1.00 0.00 C ATOM 193 CG1 ILE A 16 5.028 -1.108 -18.227 1.00 0.00 C ATOM 194 CG2 ILE A 16 3.210 0.141 -17.033 1.00 0.00 C ATOM 195 CD1 ILE A 16 4.606 -0.749 -19.634 1.00 0.00 C ATOM 0 H ILE A 16 2.543 -1.052 -15.123 1.00 0.00 H new ATOM 0 HA ILE A 16 4.516 -2.870 -16.027 1.00 0.00 H new ATOM 0 HB ILE A 16 3.113 -1.890 -17.673 1.00 0.00 H new ATOM 0 HG12 ILE A 16 5.727 -0.355 -17.863 1.00 0.00 H new ATOM 0 HG13 ILE A 16 5.564 -2.057 -18.248 1.00 0.00 H new ATOM 0 HG21 ILE A 16 2.877 0.540 -17.991 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.354 0.035 -16.367 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.934 0.823 -16.588 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.486 -0.688 -20.274 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.931 -1.514 -20.018 1.00 0.00 H new ATOM 0 HD13 ILE A 16 4.096 0.214 -19.626 1.00 0.00 H new ATOM 207 N GLU A 17 5.546 -0.220 -14.520 1.00 0.00 N ATOM 208 CA GLU A 17 6.715 0.506 -14.038 1.00 0.00 C ATOM 209 C GLU A 17 7.790 -0.459 -13.546 1.00 0.00 C ATOM 210 O GLU A 17 8.949 -0.375 -13.952 1.00 0.00 O ATOM 211 CB GLU A 17 6.320 1.464 -12.913 1.00 0.00 C ATOM 212 CG GLU A 17 7.258 2.651 -12.767 1.00 0.00 C ATOM 213 CD GLU A 17 6.896 3.797 -13.690 1.00 0.00 C ATOM 214 OE1 GLU A 17 5.699 3.941 -14.016 1.00 0.00 O ATOM 215 OE2 GLU A 17 7.809 4.551 -14.088 1.00 0.00 O ATOM 0 H GLU A 17 4.675 0.019 -14.046 1.00 0.00 H new ATOM 0 HA GLU A 17 7.121 1.082 -14.869 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.310 1.830 -13.097 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.293 0.915 -11.972 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.238 3.000 -11.735 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.279 2.330 -12.975 1.00 0.00 H new ATOM 222 N CYS A 18 7.397 -1.376 -12.668 1.00 0.00 N ATOM 223 CA CYS A 18 8.325 -2.357 -12.118 1.00 0.00 C ATOM 224 C CYS A 18 7.837 -3.777 -12.387 1.00 0.00 C ATOM 225 O CYS A 18 8.626 -4.666 -12.705 1.00 0.00 O ATOM 226 CB CYS A 18 8.495 -2.141 -10.613 1.00 0.00 C ATOM 227 SG CYS A 18 6.947 -2.277 -9.662 1.00 0.00 S ATOM 0 H CYS A 18 6.441 -1.460 -12.322 1.00 0.00 H new ATOM 0 HA CYS A 18 9.289 -2.224 -12.609 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.209 -2.870 -10.231 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.927 -1.154 -10.445 1.00 0.00 H new ATOM 0 HG CYS A 18 5.971 -1.759 -10.346 1.00 0.00 H new ATOM 232 N GLY A 19 6.530 -3.983 -12.258 1.00 0.00 N ATOM 233 CA GLY A 19 5.959 -5.297 -12.491 1.00 0.00 C ATOM 234 C GLY A 19 5.292 -5.866 -11.255 1.00 0.00 C ATOM 235 O GLY A 19 5.734 -6.879 -10.712 1.00 0.00 O ATOM 0 H GLY A 19 5.856 -3.263 -11.996 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.229 -5.235 -13.298 1.00 0.00 H new ATOM 0 HA3 GLY A 19 6.744 -5.977 -12.823 1.00 0.00 H new ATOM 239 N LYS A 20 4.224 -5.214 -10.807 1.00 0.00 N ATOM 240 CA LYS A 20 3.494 -5.661 -9.627 1.00 0.00 C ATOM 241 C LYS A 20 1.996 -5.724 -9.905 1.00 0.00 C ATOM 242 O LYS A 20 1.443 -4.855 -10.578 1.00 0.00 O ATOM 243 CB LYS A 20 3.766 -4.723 -8.449 1.00 0.00 C ATOM 244 CG LYS A 20 4.996 -5.099 -7.642 1.00 0.00 C ATOM 245 CD LYS A 20 5.154 -4.212 -6.418 1.00 0.00 C ATOM 246 CE LYS A 20 6.526 -4.378 -5.783 1.00 0.00 C ATOM 247 NZ LYS A 20 6.980 -3.129 -5.111 1.00 0.00 N ATOM 0 H LYS A 20 3.845 -4.374 -11.244 1.00 0.00 H new ATOM 0 HA LYS A 20 3.841 -6.663 -9.374 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.885 -3.707 -8.825 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.897 -4.719 -7.791 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.923 -6.141 -7.330 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.883 -5.016 -8.270 1.00 0.00 H new ATOM 0 HD2 LYS A 20 5.007 -3.170 -6.701 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.382 -4.456 -5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.494 -5.190 -5.057 1.00 0.00 H new ATOM 0 HE3 LYS A 20 7.248 -4.662 -6.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.919 -3.282 -4.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.035 -2.360 -5.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.304 -2.871 -4.364 1.00 0.00 H new ATOM 261 N ALA A 21 1.345 -6.758 -9.383 1.00 0.00 N ATOM 262 CA ALA A 21 -0.090 -6.932 -9.572 1.00 0.00 C ATOM 263 C ALA A 21 -0.859 -6.571 -8.306 1.00 0.00 C ATOM 264 O ALA A 21 -0.382 -6.792 -7.193 1.00 0.00 O ATOM 265 CB ALA A 21 -0.398 -8.363 -9.989 1.00 0.00 C ATOM 0 H ALA A 21 1.789 -7.488 -8.826 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.411 -6.257 -10.365 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.473 -8.479 -10.127 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.114 -8.587 -10.925 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.056 -9.049 -9.215 1.00 0.00 H new ATOM 271 N PHE A 22 -2.052 -6.013 -8.483 1.00 0.00 N ATOM 272 CA PHE A 22 -2.887 -5.619 -7.354 1.00 0.00 C ATOM 273 C PHE A 22 -4.340 -6.022 -7.586 1.00 0.00 C ATOM 274 O PHE A 22 -4.907 -5.764 -8.648 1.00 0.00 O ATOM 275 CB PHE A 22 -2.795 -4.108 -7.127 1.00 0.00 C ATOM 276 CG PHE A 22 -1.390 -3.619 -6.916 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.514 -3.508 -7.984 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.947 -3.268 -5.651 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.779 -3.059 -7.792 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.344 -2.817 -5.454 1.00 0.00 C ATOM 281 CZ PHE A 22 1.208 -2.712 -6.526 1.00 0.00 C ATOM 0 H PHE A 22 -2.462 -5.823 -9.397 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.522 -6.136 -6.466 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.226 -3.593 -7.985 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.398 -3.841 -6.259 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.845 -3.775 -8.977 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.619 -3.348 -4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.454 -2.980 -8.632 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.677 -2.547 -4.463 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.217 -2.359 -6.375 1.00 0.00 H new ATOM 291 N LYS A 23 -4.939 -6.656 -6.584 1.00 0.00 N ATOM 292 CA LYS A 23 -6.326 -7.095 -6.675 1.00 0.00 C ATOM 293 C LYS A 23 -7.243 -5.931 -7.035 1.00 0.00 C ATOM 294 O LYS A 23 -8.219 -6.098 -7.766 1.00 0.00 O ATOM 295 CB LYS A 23 -6.773 -7.721 -5.352 1.00 0.00 C ATOM 296 CG LYS A 23 -8.109 -8.439 -5.439 1.00 0.00 C ATOM 297 CD LYS A 23 -7.955 -9.830 -6.032 1.00 0.00 C ATOM 298 CE LYS A 23 -9.286 -10.566 -6.077 1.00 0.00 C ATOM 299 NZ LYS A 23 -10.070 -10.219 -7.295 1.00 0.00 N ATOM 0 H LYS A 23 -4.485 -6.878 -5.698 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.392 -7.844 -7.464 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.012 -8.426 -5.018 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.838 -6.940 -4.594 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -8.549 -8.513 -4.445 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.798 -7.856 -6.050 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -7.545 -9.754 -7.039 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.241 -10.402 -5.440 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.108 -11.641 -6.054 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.867 -10.320 -5.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.970 -10.740 -7.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -10.262 -9.197 -7.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.526 -10.477 -8.143 1.00 0.00 H new ATOM 313 N THR A 24 -6.922 -4.749 -6.517 1.00 0.00 N ATOM 314 CA THR A 24 -7.716 -3.556 -6.783 1.00 0.00 C ATOM 315 C THR A 24 -6.856 -2.443 -7.371 1.00 0.00 C ATOM 316 O THR A 24 -5.903 -1.983 -6.741 1.00 0.00 O ATOM 317 CB THR A 24 -8.401 -3.040 -5.504 1.00 0.00 C ATOM 318 OG1 THR A 24 -7.419 -2.773 -4.496 1.00 0.00 O ATOM 319 CG2 THR A 24 -9.408 -4.054 -4.982 1.00 0.00 C ATOM 0 H THR A 24 -6.117 -4.593 -5.910 1.00 0.00 H new ATOM 0 HA THR A 24 -8.481 -3.840 -7.506 1.00 0.00 H new ATOM 0 HB THR A 24 -8.930 -2.119 -5.748 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.598 -2.443 -4.918 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.879 -3.667 -4.078 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.170 -4.233 -5.740 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.897 -4.989 -4.753 1.00 0.00 H new ATOM 327 N LYS A 25 -7.199 -2.013 -8.580 1.00 0.00 N ATOM 328 CA LYS A 25 -6.460 -0.951 -9.253 1.00 0.00 C ATOM 329 C LYS A 25 -6.192 0.211 -8.303 1.00 0.00 C ATOM 330 O LYS A 25 -5.178 0.900 -8.419 1.00 0.00 O ATOM 331 CB LYS A 25 -7.236 -0.457 -10.476 1.00 0.00 C ATOM 332 CG LYS A 25 -6.878 0.960 -10.891 1.00 0.00 C ATOM 333 CD LYS A 25 -5.442 1.051 -11.379 1.00 0.00 C ATOM 334 CE LYS A 25 -5.344 0.789 -12.874 1.00 0.00 C ATOM 335 NZ LYS A 25 -5.143 -0.657 -13.171 1.00 0.00 N ATOM 0 H LYS A 25 -7.985 -2.384 -9.115 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.503 -1.358 -9.579 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.047 -1.130 -11.312 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.304 -0.505 -10.262 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.553 1.291 -11.680 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.020 1.634 -10.047 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.042 2.040 -11.155 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.827 0.329 -10.841 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -6.253 1.138 -13.364 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.517 1.364 -13.290 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.184 -0.804 -13.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -5.263 -1.211 -12.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -5.841 -0.967 -13.877 1.00 0.00 H new ATOM 349 N SER A 26 -7.106 0.424 -7.362 1.00 0.00 N ATOM 350 CA SER A 26 -6.970 1.505 -6.393 1.00 0.00 C ATOM 351 C SER A 26 -5.608 1.451 -5.707 1.00 0.00 C ATOM 352 O SER A 26 -4.907 2.459 -5.613 1.00 0.00 O ATOM 353 CB SER A 26 -8.084 1.425 -5.348 1.00 0.00 C ATOM 354 OG SER A 26 -9.351 1.666 -5.934 1.00 0.00 O ATOM 0 H SER A 26 -7.950 -0.138 -7.250 1.00 0.00 H new ATOM 0 HA SER A 26 -7.051 2.451 -6.928 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.078 0.441 -4.880 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.900 2.154 -4.559 1.00 0.00 H new ATOM 0 HG SER A 26 -10.046 1.608 -5.246 1.00 0.00 H new ATOM 360 N SER A 27 -5.240 0.266 -5.230 1.00 0.00 N ATOM 361 CA SER A 27 -3.964 0.080 -4.549 1.00 0.00 C ATOM 362 C SER A 27 -2.799 0.292 -5.511 1.00 0.00 C ATOM 363 O SER A 27 -1.704 0.682 -5.102 1.00 0.00 O ATOM 364 CB SER A 27 -3.888 -1.321 -3.938 1.00 0.00 C ATOM 365 OG SER A 27 -4.539 -1.365 -2.680 1.00 0.00 O ATOM 0 H SER A 27 -5.807 -0.579 -5.302 1.00 0.00 H new ATOM 0 HA SER A 27 -3.894 0.820 -3.752 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.348 -2.041 -4.614 1.00 0.00 H new ATOM 0 HB3 SER A 27 -2.845 -1.614 -3.821 1.00 0.00 H new ATOM 0 HG SER A 27 -4.478 -2.271 -2.312 1.00 0.00 H new ATOM 371 N LEU A 28 -3.042 0.031 -6.790 1.00 0.00 N ATOM 372 CA LEU A 28 -2.013 0.193 -7.813 1.00 0.00 C ATOM 373 C LEU A 28 -1.782 1.668 -8.123 1.00 0.00 C ATOM 374 O LEU A 28 -0.640 2.122 -8.213 1.00 0.00 O ATOM 375 CB LEU A 28 -2.413 -0.552 -9.088 1.00 0.00 C ATOM 376 CG LEU A 28 -1.639 -0.179 -10.353 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.275 -0.851 -10.361 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.431 -0.561 -11.595 1.00 0.00 C ATOM 0 H LEU A 28 -3.942 -0.294 -7.144 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.084 -0.228 -7.430 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.292 -1.621 -8.914 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.473 -0.377 -9.270 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.490 0.901 -10.360 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.262 -0.574 -11.268 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.295 -0.528 -9.490 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.402 -1.933 -10.331 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -1.865 -0.288 -12.486 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.612 -1.636 -11.595 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.385 -0.033 -11.595 1.00 0.00 H new ATOM 390 N ILE A 29 -2.871 2.412 -8.285 1.00 0.00 N ATOM 391 CA ILE A 29 -2.786 3.836 -8.582 1.00 0.00 C ATOM 392 C ILE A 29 -1.764 4.525 -7.683 1.00 0.00 C ATOM 393 O ILE A 29 -0.869 5.221 -8.163 1.00 0.00 O ATOM 394 CB ILE A 29 -4.151 4.529 -8.414 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.152 3.985 -9.434 1.00 0.00 C ATOM 396 CG2 ILE A 29 -4.002 6.036 -8.561 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.529 4.601 -9.318 1.00 0.00 C ATOM 0 H ILE A 29 -3.823 2.052 -8.215 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.469 3.923 -9.621 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.529 4.317 -7.414 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.767 4.162 -10.438 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.234 2.905 -9.310 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -4.975 6.511 -8.440 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.318 6.410 -7.799 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.606 6.268 -9.550 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.186 4.168 -10.072 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.934 4.402 -8.326 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.460 5.678 -9.472 1.00 0.00 H new ATOM 409 N CYS A 30 -1.904 4.326 -6.377 1.00 0.00 N ATOM 410 CA CYS A 30 -0.993 4.927 -5.410 1.00 0.00 C ATOM 411 C CYS A 30 0.437 4.446 -5.638 1.00 0.00 C ATOM 412 O CYS A 30 1.389 5.218 -5.519 1.00 0.00 O ATOM 413 CB CYS A 30 -1.435 4.592 -3.985 1.00 0.00 C ATOM 414 SG CYS A 30 -0.341 5.242 -2.700 1.00 0.00 S ATOM 0 H CYS A 30 -2.640 3.753 -5.964 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.020 6.008 -5.546 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.439 4.986 -3.826 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.497 3.509 -3.881 1.00 0.00 H new ATOM 0 HG CYS A 30 -0.800 4.908 -1.530 1.00 0.00 H new ATOM 420 N HIS A 31 0.580 3.166 -5.965 1.00 0.00 N ATOM 421 CA HIS A 31 1.894 2.581 -6.209 1.00 0.00 C ATOM 422 C HIS A 31 2.512 3.148 -7.484 1.00 0.00 C ATOM 423 O HIS A 31 3.734 3.225 -7.611 1.00 0.00 O ATOM 424 CB HIS A 31 1.787 1.060 -6.313 1.00 0.00 C ATOM 425 CG HIS A 31 3.014 0.410 -6.876 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.235 0.429 -6.237 1.00 0.00 N ATOM 427 CD2 HIS A 31 3.201 -0.281 -8.025 1.00 0.00 C ATOM 428 CE1 HIS A 31 5.122 -0.221 -6.969 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.520 -0.662 -8.059 1.00 0.00 N ATOM 0 H HIS A 31 -0.198 2.514 -6.067 1.00 0.00 H new ATOM 0 HA HIS A 31 2.540 2.835 -5.369 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.590 0.649 -5.323 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.932 0.806 -6.939 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.453 -0.493 -8.775 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.162 -0.367 -6.719 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.963 -1.198 -8.805 1.00 0.00 H new ATOM 437 N ARG A 32 1.660 3.542 -8.425 1.00 0.00 N ATOM 438 CA ARG A 32 2.123 4.099 -9.690 1.00 0.00 C ATOM 439 C ARG A 32 2.794 5.453 -9.474 1.00 0.00 C ATOM 440 O ARG A 32 3.882 5.706 -9.992 1.00 0.00 O ATOM 441 CB ARG A 32 0.954 4.247 -10.665 1.00 0.00 C ATOM 442 CG ARG A 32 0.479 2.928 -11.250 1.00 0.00 C ATOM 443 CD ARG A 32 1.448 2.401 -12.297 1.00 0.00 C ATOM 444 NE ARG A 32 0.780 1.561 -13.287 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.045 2.033 -14.216 1.00 0.00 C ATOM 446 NH1 ARG A 32 -0.302 3.332 -14.280 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.614 1.205 -15.082 1.00 0.00 N ATOM 0 H ARG A 32 0.646 3.486 -8.335 1.00 0.00 H new ATOM 0 HA ARG A 32 2.856 3.413 -10.114 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.122 4.728 -10.151 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.252 4.909 -11.478 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.369 2.194 -10.452 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.506 3.061 -11.698 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.930 3.240 -12.799 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.235 1.828 -11.807 1.00 0.00 H new ATOM 0 HE ARG A 32 0.956 0.557 -13.264 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.134 3.971 -13.615 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.935 3.692 -14.994 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -0.419 0.205 -15.035 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.247 1.568 -15.795 1.00 0.00 H new ATOM 461 N ARG A 33 2.138 6.318 -8.708 1.00 0.00 N ATOM 462 CA ARG A 33 2.670 7.646 -8.426 1.00 0.00 C ATOM 463 C ARG A 33 3.789 7.574 -7.392 1.00 0.00 C ATOM 464 O ARG A 33 4.688 8.415 -7.376 1.00 0.00 O ATOM 465 CB ARG A 33 1.557 8.569 -7.927 1.00 0.00 C ATOM 466 CG ARG A 33 1.375 8.541 -6.418 1.00 0.00 C ATOM 467 CD ARG A 33 0.286 9.504 -5.971 1.00 0.00 C ATOM 468 NE ARG A 33 -1.047 8.925 -6.110 1.00 0.00 N ATOM 469 CZ ARG A 33 -2.163 9.558 -5.766 1.00 0.00 C ATOM 470 NH1 ARG A 33 -2.106 10.784 -5.265 1.00 0.00 N ATOM 471 NH2 ARG A 33 -3.340 8.965 -5.923 1.00 0.00 N ATOM 0 H ARG A 33 1.237 6.123 -8.271 1.00 0.00 H new ATOM 0 HA ARG A 33 3.080 8.051 -9.351 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.776 9.590 -8.239 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.619 8.284 -8.403 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.121 7.530 -6.100 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.315 8.802 -5.932 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.453 9.783 -4.931 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.347 10.419 -6.560 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.126 7.983 -6.492 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.204 11.244 -5.143 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.965 11.268 -5.002 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.389 8.022 -6.308 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.196 9.452 -5.658 1.00 0.00 H new ATOM 485 N SER A 34 3.727 6.565 -6.529 1.00 0.00 N ATOM 486 CA SER A 34 4.733 6.386 -5.489 1.00 0.00 C ATOM 487 C SER A 34 6.133 6.319 -6.091 1.00 0.00 C ATOM 488 O SER A 34 7.057 6.984 -5.621 1.00 0.00 O ATOM 489 CB SER A 34 4.449 5.113 -4.688 1.00 0.00 C ATOM 490 OG SER A 34 4.933 3.967 -5.365 1.00 0.00 O ATOM 0 H SER A 34 2.991 5.859 -6.530 1.00 0.00 H new ATOM 0 HA SER A 34 4.685 7.246 -4.821 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.918 5.185 -3.707 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.376 5.015 -4.522 1.00 0.00 H new ATOM 0 HG SER A 34 4.473 3.877 -6.226 1.00 0.00 H new ATOM 496 N HIS A 35 6.282 5.512 -7.137 1.00 0.00 N ATOM 497 CA HIS A 35 7.569 5.357 -7.806 1.00 0.00 C ATOM 498 C HIS A 35 8.316 6.687 -7.860 1.00 0.00 C ATOM 499 O HIS A 35 9.425 6.810 -7.338 1.00 0.00 O ATOM 500 CB HIS A 35 7.370 4.813 -9.220 1.00 0.00 C ATOM 501 CG HIS A 35 7.164 3.330 -9.268 1.00 0.00 C ATOM 502 ND1 HIS A 35 8.180 2.421 -9.059 1.00 0.00 N ATOM 503 CD2 HIS A 35 6.049 2.598 -9.500 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.700 1.195 -9.163 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.408 1.275 -9.430 1.00 0.00 N ATOM 0 H HIS A 35 5.528 4.956 -7.539 1.00 0.00 H new ATOM 0 HA HIS A 35 8.166 4.648 -7.233 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.509 5.306 -9.672 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.239 5.071 -9.825 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.061 2.983 -9.703 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.267 0.283 -9.049 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.780 0.482 -9.563 1.00 0.00 H new