USER MOD reduce.3.24.130724 H: found=0, std=0, add=196, rem=0, adj=8 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 55:sc= 0.106 USER MOD Set 1.2: A 18 CYS SG : rot -36:sc= 0.782 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.319 K(o=0.55,f=-5) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.022 K(o=0.55,f=-3.1!) 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 180:sc= 0.0158 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 95:sc= 0.00172 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 128 N PRO A 12 -5.948 -8.633 -12.649 1.00 0.00 N ATOM 129 CA PRO A 12 -6.541 -7.690 -13.602 1.00 0.00 C ATOM 130 C PRO A 12 -5.815 -6.349 -13.619 1.00 0.00 C ATOM 131 O PRO A 12 -5.905 -5.597 -14.590 1.00 0.00 O ATOM 132 CB PRO A 12 -7.972 -7.517 -13.085 1.00 0.00 C ATOM 133 CG PRO A 12 -7.889 -7.828 -11.630 1.00 0.00 C ATOM 134 CD PRO A 12 -6.823 -8.880 -11.491 1.00 0.00 C ATOM 0 HA PRO A 12 -6.484 -8.056 -14.627 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.334 -6.503 -13.253 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.661 -8.190 -13.595 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.636 -6.938 -11.055 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.846 -8.190 -11.253 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.282 -8.782 -10.550 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.245 -9.885 -11.513 1.00 0.00 H new ATOM 142 N TYR A 13 -5.097 -6.057 -12.541 1.00 0.00 N ATOM 143 CA TYR A 13 -4.357 -4.805 -12.432 1.00 0.00 C ATOM 144 C TYR A 13 -2.893 -5.066 -12.092 1.00 0.00 C ATOM 145 O TYR A 13 -2.580 -5.642 -11.051 1.00 0.00 O ATOM 146 CB TYR A 13 -4.987 -3.907 -11.366 1.00 0.00 C ATOM 147 CG TYR A 13 -6.485 -3.757 -11.510 1.00 0.00 C ATOM 148 CD1 TYR A 13 -7.029 -2.807 -12.365 1.00 0.00 C ATOM 149 CD2 TYR A 13 -7.356 -4.566 -10.790 1.00 0.00 C ATOM 150 CE1 TYR A 13 -8.397 -2.666 -12.499 1.00 0.00 C ATOM 151 CE2 TYR A 13 -8.725 -4.433 -10.918 1.00 0.00 C ATOM 152 CZ TYR A 13 -9.241 -3.481 -11.773 1.00 0.00 C ATOM 153 OH TYR A 13 -10.604 -3.345 -11.904 1.00 0.00 O ATOM 0 H TYR A 13 -5.011 -6.670 -11.730 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.403 -4.300 -13.397 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.764 -4.316 -10.380 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.525 -2.921 -11.414 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.371 -2.167 -12.935 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.956 -5.311 -10.119 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.803 -1.922 -13.168 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.388 -5.071 -10.352 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.055 -3.995 -11.325 1.00 0.00 H new ATOM 163 N GLU A 14 -2.001 -4.637 -12.979 1.00 0.00 N ATOM 164 CA GLU A 14 -0.569 -4.824 -12.774 1.00 0.00 C ATOM 165 C GLU A 14 0.205 -3.567 -13.162 1.00 0.00 C ATOM 166 O GLU A 14 -0.166 -2.861 -14.100 1.00 0.00 O ATOM 167 CB GLU A 14 -0.066 -6.017 -13.588 1.00 0.00 C ATOM 168 CG GLU A 14 -0.601 -7.354 -13.102 1.00 0.00 C ATOM 169 CD GLU A 14 -0.596 -8.413 -14.188 1.00 0.00 C ATOM 170 OE1 GLU A 14 -0.935 -8.082 -15.343 1.00 0.00 O ATOM 171 OE2 GLU A 14 -0.253 -9.575 -13.881 1.00 0.00 O ATOM 0 H GLU A 14 -2.244 -4.158 -13.846 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.402 -5.020 -11.715 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.349 -5.879 -14.632 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.023 -6.037 -13.553 1.00 0.00 H new ATOM 0 HG2 GLU A 14 0.001 -7.698 -12.261 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.618 -7.222 -12.733 1.00 0.00 H new ATOM 178 N CYS A 15 1.282 -3.294 -12.433 1.00 0.00 N ATOM 179 CA CYS A 15 2.109 -2.123 -12.698 1.00 0.00 C ATOM 180 C CYS A 15 3.151 -2.425 -13.771 1.00 0.00 C ATOM 181 O CYS A 15 3.688 -3.531 -13.835 1.00 0.00 O ATOM 182 CB CYS A 15 2.801 -1.660 -11.415 1.00 0.00 C ATOM 183 SG CYS A 15 4.136 -0.450 -11.684 1.00 0.00 S ATOM 0 H CYS A 15 1.603 -3.868 -11.653 1.00 0.00 H new ATOM 0 HA CYS A 15 1.460 -1.326 -13.060 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.056 -1.221 -10.751 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.212 -2.530 -10.902 1.00 0.00 H new ATOM 0 HG CYS A 15 3.677 0.558 -12.365 1.00 0.00 H new ATOM 188 N ILE A 16 3.432 -1.434 -14.610 1.00 0.00 N ATOM 189 CA ILE A 16 4.411 -1.593 -15.679 1.00 0.00 C ATOM 190 C ILE A 16 5.740 -0.944 -15.308 1.00 0.00 C ATOM 191 O ILE A 16 6.807 -1.447 -15.659 1.00 0.00 O ATOM 192 CB ILE A 16 3.906 -0.984 -17.000 1.00 0.00 C ATOM 193 CG1 ILE A 16 2.571 -1.615 -17.400 1.00 0.00 C ATOM 194 CG2 ILE A 16 4.939 -1.175 -18.100 1.00 0.00 C ATOM 195 CD1 ILE A 16 1.376 -0.978 -16.725 1.00 0.00 C ATOM 0 H ILE A 16 2.996 -0.513 -14.571 1.00 0.00 H new ATOM 0 HA ILE A 16 4.558 -2.664 -15.815 1.00 0.00 H new ATOM 0 HB ILE A 16 3.752 0.085 -16.855 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.451 -1.538 -18.481 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.593 -2.677 -17.156 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.568 -0.739 -19.028 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.869 -0.683 -17.815 1.00 0.00 H new ATOM 0 HG23 ILE A 16 5.122 -2.240 -18.247 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.464 -1.475 -17.055 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.473 -1.078 -15.644 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.329 0.078 -16.989 1.00 0.00 H new ATOM 207 N GLU A 17 5.667 0.175 -14.594 1.00 0.00 N ATOM 208 CA GLU A 17 6.866 0.892 -14.174 1.00 0.00 C ATOM 209 C GLU A 17 7.928 -0.076 -13.663 1.00 0.00 C ATOM 210 O GLU A 17 9.081 -0.036 -14.094 1.00 0.00 O ATOM 211 CB GLU A 17 6.522 1.911 -13.086 1.00 0.00 C ATOM 212 CG GLU A 17 6.082 3.259 -13.631 1.00 0.00 C ATOM 213 CD GLU A 17 4.611 3.288 -13.998 1.00 0.00 C ATOM 214 OE1 GLU A 17 3.832 2.529 -13.384 1.00 0.00 O ATOM 215 OE2 GLU A 17 4.238 4.070 -14.897 1.00 0.00 O ATOM 0 H GLU A 17 4.792 0.604 -14.295 1.00 0.00 H new ATOM 0 HA GLU A 17 7.267 1.418 -15.041 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.728 1.506 -12.459 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.393 2.054 -12.446 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.282 4.030 -12.887 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.677 3.503 -14.511 1.00 0.00 H new ATOM 222 N CYS A 18 7.532 -0.947 -12.740 1.00 0.00 N ATOM 223 CA CYS A 18 8.448 -1.925 -12.168 1.00 0.00 C ATOM 224 C CYS A 18 8.035 -3.344 -12.547 1.00 0.00 C ATOM 225 O CYS A 18 8.871 -4.168 -12.916 1.00 0.00 O ATOM 226 CB CYS A 18 8.492 -1.785 -10.645 1.00 0.00 C ATOM 227 SG CYS A 18 6.859 -1.883 -9.842 1.00 0.00 S ATOM 0 H CYS A 18 6.582 -0.995 -12.373 1.00 0.00 H new ATOM 0 HA CYS A 18 9.442 -1.734 -12.573 1.00 0.00 H new ATOM 0 HB2 CYS A 18 9.133 -2.567 -10.237 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.953 -0.830 -10.392 1.00 0.00 H new ATOM 0 HG CYS A 18 5.969 -1.312 -10.598 1.00 0.00 H new ATOM 232 N GLY A 19 6.738 -3.622 -12.454 1.00 0.00 N ATOM 233 CA GLY A 19 6.236 -4.941 -12.791 1.00 0.00 C ATOM 234 C GLY A 19 5.664 -5.668 -11.589 1.00 0.00 C ATOM 235 O GLY A 19 6.251 -6.634 -11.101 1.00 0.00 O ATOM 0 H GLY A 19 6.026 -2.957 -12.151 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.466 -4.849 -13.556 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.043 -5.535 -13.221 1.00 0.00 H new ATOM 239 N LYS A 20 4.515 -5.203 -11.110 1.00 0.00 N ATOM 240 CA LYS A 20 3.863 -5.814 -9.959 1.00 0.00 C ATOM 241 C LYS A 20 2.386 -6.072 -10.243 1.00 0.00 C ATOM 242 O LYS A 20 1.887 -5.751 -11.321 1.00 0.00 O ATOM 243 CB LYS A 20 4.006 -4.914 -8.729 1.00 0.00 C ATOM 244 CG LYS A 20 5.329 -5.084 -8.002 1.00 0.00 C ATOM 245 CD LYS A 20 5.302 -6.280 -7.066 1.00 0.00 C ATOM 246 CE LYS A 20 6.378 -6.176 -5.997 1.00 0.00 C ATOM 247 NZ LYS A 20 6.111 -7.088 -4.850 1.00 0.00 N ATOM 0 H LYS A 20 4.016 -4.404 -11.502 1.00 0.00 H new ATOM 0 HA LYS A 20 4.350 -6.769 -9.762 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.901 -3.873 -9.036 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.191 -5.126 -8.037 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.131 -5.208 -8.729 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.551 -4.181 -7.433 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.323 -6.350 -6.592 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.445 -7.196 -7.640 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.348 -6.416 -6.433 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.435 -5.148 -5.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.867 -6.987 -4.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.197 -6.843 -4.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.082 -8.071 -5.188 1.00 0.00 H new ATOM 261 N ALA A 21 1.693 -6.652 -9.269 1.00 0.00 N ATOM 262 CA ALA A 21 0.274 -6.950 -9.414 1.00 0.00 C ATOM 263 C ALA A 21 -0.507 -6.518 -8.177 1.00 0.00 C ATOM 264 O ALA A 21 -0.013 -6.615 -7.053 1.00 0.00 O ATOM 265 CB ALA A 21 0.070 -8.434 -9.677 1.00 0.00 C ATOM 0 H ALA A 21 2.092 -6.925 -8.371 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.105 -6.386 -10.266 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.995 -8.642 -9.783 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.588 -8.716 -10.594 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.471 -9.010 -8.843 1.00 0.00 H new ATOM 271 N PHE A 22 -1.728 -6.040 -8.391 1.00 0.00 N ATOM 272 CA PHE A 22 -2.577 -5.592 -7.293 1.00 0.00 C ATOM 273 C PHE A 22 -3.992 -6.142 -7.440 1.00 0.00 C ATOM 274 O PHE A 22 -4.352 -6.695 -8.480 1.00 0.00 O ATOM 275 CB PHE A 22 -2.614 -4.063 -7.241 1.00 0.00 C ATOM 276 CG PHE A 22 -1.280 -3.440 -6.946 1.00 0.00 C ATOM 277 CD1 PHE A 22 -0.310 -3.350 -7.931 1.00 0.00 C ATOM 278 CD2 PHE A 22 -0.996 -2.944 -5.684 1.00 0.00 C ATOM 279 CE1 PHE A 22 0.919 -2.778 -7.662 1.00 0.00 C ATOM 280 CE2 PHE A 22 0.232 -2.371 -5.409 1.00 0.00 C ATOM 281 CZ PHE A 22 1.190 -2.287 -6.400 1.00 0.00 C ATOM 0 H PHE A 22 -2.152 -5.953 -9.315 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.155 -5.970 -6.362 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.980 -3.684 -8.195 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.328 -3.751 -6.479 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.517 -3.731 -8.920 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.742 -3.006 -4.906 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.667 -2.715 -8.438 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.442 -1.990 -4.421 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.149 -1.838 -6.189 1.00 0.00 H new ATOM 291 N LYS A 23 -4.793 -5.987 -6.390 1.00 0.00 N ATOM 292 CA LYS A 23 -6.170 -6.467 -6.400 1.00 0.00 C ATOM 293 C LYS A 23 -7.048 -5.580 -7.277 1.00 0.00 C ATOM 294 O LYS A 23 -7.740 -6.065 -8.173 1.00 0.00 O ATOM 295 CB LYS A 23 -6.727 -6.507 -4.976 1.00 0.00 C ATOM 296 CG LYS A 23 -7.795 -7.568 -4.771 1.00 0.00 C ATOM 297 CD LYS A 23 -9.107 -7.172 -5.428 1.00 0.00 C ATOM 298 CE LYS A 23 -10.244 -8.087 -4.998 1.00 0.00 C ATOM 299 NZ LYS A 23 -11.517 -7.755 -5.695 1.00 0.00 N ATOM 0 H LYS A 23 -4.512 -5.532 -5.521 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.175 -7.475 -6.814 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.908 -6.688 -4.279 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.145 -5.531 -4.730 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.451 -8.516 -5.185 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -7.954 -7.724 -3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -9.349 -6.142 -5.167 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.998 -7.210 -6.512 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.975 -9.123 -5.206 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -10.388 -8.006 -3.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -12.267 -8.401 -5.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.787 -6.775 -5.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.387 -7.857 -6.722 1.00 0.00 H new ATOM 313 N THR A 24 -7.015 -4.278 -7.014 1.00 0.00 N ATOM 314 CA THR A 24 -7.808 -3.323 -7.779 1.00 0.00 C ATOM 315 C THR A 24 -6.975 -2.111 -8.178 1.00 0.00 C ATOM 316 O THR A 24 -5.774 -2.055 -7.911 1.00 0.00 O ATOM 317 CB THR A 24 -9.038 -2.848 -6.982 1.00 0.00 C ATOM 318 OG1 THR A 24 -9.906 -2.086 -7.829 1.00 0.00 O ATOM 319 CG2 THR A 24 -8.615 -2.004 -5.789 1.00 0.00 C ATOM 0 H THR A 24 -6.447 -3.860 -6.277 1.00 0.00 H new ATOM 0 HA THR A 24 -8.145 -3.840 -8.678 1.00 0.00 H new ATOM 0 HB THR A 24 -9.569 -3.727 -6.616 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.686 -1.789 -7.316 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.500 -1.680 -5.241 1.00 0.00 H new ATOM 0 HG22 THR A 24 -7.978 -2.596 -5.132 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.064 -1.131 -6.138 1.00 0.00 H new ATOM 327 N LYS A 25 -7.619 -1.141 -8.818 1.00 0.00 N ATOM 328 CA LYS A 25 -6.938 0.073 -9.252 1.00 0.00 C ATOM 329 C LYS A 25 -6.586 0.956 -8.059 1.00 0.00 C ATOM 330 O LYS A 25 -5.504 1.540 -8.005 1.00 0.00 O ATOM 331 CB LYS A 25 -7.817 0.851 -10.234 1.00 0.00 C ATOM 332 CG LYS A 25 -7.602 0.459 -11.686 1.00 0.00 C ATOM 333 CD LYS A 25 -7.940 1.601 -12.629 1.00 0.00 C ATOM 334 CE LYS A 25 -9.443 1.797 -12.750 1.00 0.00 C ATOM 335 NZ LYS A 25 -9.791 2.769 -13.824 1.00 0.00 N ATOM 0 H LYS A 25 -8.612 -1.172 -9.048 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.014 -0.217 -9.752 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.864 0.693 -9.975 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.618 1.917 -10.121 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.564 0.160 -11.833 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.220 -0.406 -11.925 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -7.480 2.521 -12.268 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.518 1.399 -13.613 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.919 0.839 -12.959 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.841 2.149 -11.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.824 2.875 -13.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.358 3.691 -13.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.434 2.421 -14.736 1.00 0.00 H new ATOM 349 N SER A 26 -7.506 1.047 -7.104 1.00 0.00 N ATOM 350 CA SER A 26 -7.293 1.861 -5.913 1.00 0.00 C ATOM 351 C SER A 26 -5.908 1.611 -5.325 1.00 0.00 C ATOM 352 O SER A 26 -5.210 2.546 -4.933 1.00 0.00 O ATOM 353 CB SER A 26 -8.366 1.559 -4.865 1.00 0.00 C ATOM 354 OG SER A 26 -9.632 2.048 -5.275 1.00 0.00 O ATOM 0 H SER A 26 -8.406 0.567 -7.132 1.00 0.00 H new ATOM 0 HA SER A 26 -7.362 2.910 -6.202 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.424 0.483 -4.699 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.088 2.013 -3.914 1.00 0.00 H new ATOM 0 HG SER A 26 -10.301 1.841 -4.589 1.00 0.00 H new ATOM 360 N SER A 27 -5.517 0.342 -5.267 1.00 0.00 N ATOM 361 CA SER A 27 -4.216 -0.033 -4.724 1.00 0.00 C ATOM 362 C SER A 27 -3.100 0.297 -5.710 1.00 0.00 C ATOM 363 O SER A 27 -2.141 0.991 -5.371 1.00 0.00 O ATOM 364 CB SER A 27 -4.192 -1.525 -4.387 1.00 0.00 C ATOM 365 OG SER A 27 -3.209 -1.811 -3.408 1.00 0.00 O ATOM 0 H SER A 27 -6.082 -0.444 -5.589 1.00 0.00 H new ATOM 0 HA SER A 27 -4.051 0.540 -3.812 1.00 0.00 H new ATOM 0 HB2 SER A 27 -5.172 -1.835 -4.024 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.989 -2.102 -5.290 1.00 0.00 H new ATOM 0 HG SER A 27 -3.215 -2.771 -3.209 1.00 0.00 H new ATOM 371 N LEU A 28 -3.232 -0.207 -6.932 1.00 0.00 N ATOM 372 CA LEU A 28 -2.235 0.033 -7.970 1.00 0.00 C ATOM 373 C LEU A 28 -1.988 1.527 -8.153 1.00 0.00 C ATOM 374 O LEU A 28 -0.883 2.017 -7.919 1.00 0.00 O ATOM 375 CB LEU A 28 -2.688 -0.587 -9.293 1.00 0.00 C ATOM 376 CG LEU A 28 -1.927 -0.137 -10.540 1.00 0.00 C ATOM 377 CD1 LEU A 28 -0.538 -0.756 -10.571 1.00 0.00 C ATOM 378 CD2 LEU A 28 -2.702 -0.500 -11.798 1.00 0.00 C ATOM 0 H LEU A 28 -4.019 -0.784 -7.228 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.301 -0.435 -7.658 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.603 -1.671 -9.211 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.745 -0.360 -9.435 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.819 0.947 -10.504 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.012 -0.424 -11.466 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.018 -0.446 -9.687 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.624 -1.843 -10.583 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.145 -0.172 -12.676 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.842 -1.580 -11.840 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.675 -0.008 -11.781 1.00 0.00 H new ATOM 390 N ILE A 29 -3.025 2.246 -8.571 1.00 0.00 N ATOM 391 CA ILE A 29 -2.921 3.684 -8.783 1.00 0.00 C ATOM 392 C ILE A 29 -1.977 4.322 -7.769 1.00 0.00 C ATOM 393 O ILE A 29 -1.010 4.988 -8.141 1.00 0.00 O ATOM 394 CB ILE A 29 -4.298 4.368 -8.685 1.00 0.00 C ATOM 395 CG1 ILE A 29 -5.240 3.821 -9.759 1.00 0.00 C ATOM 396 CG2 ILE A 29 -4.150 5.876 -8.821 1.00 0.00 C ATOM 397 CD1 ILE A 29 -6.699 4.121 -9.493 1.00 0.00 C ATOM 0 H ILE A 29 -3.946 1.856 -8.769 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.523 3.827 -9.788 1.00 0.00 H new ATOM 0 HB ILE A 29 -4.727 4.151 -7.707 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.961 4.243 -10.725 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.107 2.742 -9.832 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.131 6.346 -8.750 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.509 6.252 -8.024 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.704 6.112 -9.787 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.308 3.704 -10.295 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.995 3.676 -8.543 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.847 5.200 -9.449 1.00 0.00 H new ATOM 409 N CYS A 30 -2.262 4.112 -6.489 1.00 0.00 N ATOM 410 CA CYS A 30 -1.437 4.665 -5.421 1.00 0.00 C ATOM 411 C CYS A 30 0.025 4.269 -5.603 1.00 0.00 C ATOM 412 O CYS A 30 0.919 5.114 -5.549 1.00 0.00 O ATOM 413 CB CYS A 30 -1.941 4.187 -4.059 1.00 0.00 C ATOM 414 SG CYS A 30 -3.372 5.103 -3.439 1.00 0.00 S ATOM 0 H CYS A 30 -3.058 3.563 -6.165 1.00 0.00 H new ATOM 0 HA CYS A 30 -1.509 5.752 -5.466 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.202 3.131 -4.130 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.130 4.267 -3.335 1.00 0.00 H new ATOM 0 HG CYS A 30 -4.463 4.472 -3.759 1.00 0.00 H new ATOM 420 N HIS A 31 0.261 2.979 -5.817 1.00 0.00 N ATOM 421 CA HIS A 31 1.615 2.471 -6.005 1.00 0.00 C ATOM 422 C HIS A 31 2.289 3.146 -7.196 1.00 0.00 C ATOM 423 O HIS A 31 3.407 3.649 -7.086 1.00 0.00 O ATOM 424 CB HIS A 31 1.590 0.956 -6.211 1.00 0.00 C ATOM 425 CG HIS A 31 2.789 0.430 -6.939 1.00 0.00 C ATOM 426 ND1 HIS A 31 4.040 0.343 -6.365 1.00 0.00 N ATOM 427 CD2 HIS A 31 2.923 -0.039 -8.202 1.00 0.00 C ATOM 428 CE1 HIS A 31 4.891 -0.156 -7.243 1.00 0.00 C ATOM 429 NE2 HIS A 31 4.239 -0.396 -8.366 1.00 0.00 N ATOM 0 H HIS A 31 -0.467 2.267 -5.865 1.00 0.00 H new ATOM 0 HA HIS A 31 2.189 2.699 -5.107 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.522 0.467 -5.239 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.691 0.688 -6.767 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.141 -0.118 -8.943 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.942 -0.337 -7.072 1.00 0.00 H new ATOM 0 HE2 HIS A 31 4.647 -0.784 -9.217 1.00 0.00 H new ATOM 437 N ARG A 32 1.600 3.154 -8.333 1.00 0.00 N ATOM 438 CA ARG A 32 2.133 3.766 -9.544 1.00 0.00 C ATOM 439 C ARG A 32 2.888 5.051 -9.217 1.00 0.00 C ATOM 440 O ARG A 32 4.038 5.227 -9.620 1.00 0.00 O ATOM 441 CB ARG A 32 1.002 4.063 -10.531 1.00 0.00 C ATOM 442 CG ARG A 32 0.606 2.868 -11.382 1.00 0.00 C ATOM 443 CD ARG A 32 -0.760 3.066 -12.019 1.00 0.00 C ATOM 444 NE ARG A 32 -0.964 2.181 -13.163 1.00 0.00 N ATOM 445 CZ ARG A 32 -0.307 2.301 -14.311 1.00 0.00 C ATOM 446 NH1 ARG A 32 0.591 3.264 -14.468 1.00 0.00 N ATOM 447 NH2 ARG A 32 -0.548 1.456 -15.306 1.00 0.00 N ATOM 0 H ARG A 32 0.672 2.744 -8.440 1.00 0.00 H new ATOM 0 HA ARG A 32 2.829 3.062 -10.001 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.129 4.409 -9.977 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.308 4.879 -11.186 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.352 2.711 -12.161 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.594 1.969 -10.766 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -1.536 2.883 -11.276 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.864 4.103 -12.340 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.648 1.430 -13.075 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.779 3.915 -13.706 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.094 3.353 -15.351 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -1.238 0.714 -15.189 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.043 1.549 -16.187 1.00 0.00 H new ATOM 461 N ARG A 33 2.232 5.947 -8.485 1.00 0.00 N ATOM 462 CA ARG A 33 2.841 7.216 -8.106 1.00 0.00 C ATOM 463 C ARG A 33 4.150 6.989 -7.356 1.00 0.00 C ATOM 464 O ARG A 33 5.112 7.738 -7.525 1.00 0.00 O ATOM 465 CB ARG A 33 1.878 8.028 -7.238 1.00 0.00 C ATOM 466 CG ARG A 33 0.413 7.750 -7.530 1.00 0.00 C ATOM 467 CD ARG A 33 -0.487 8.823 -6.937 1.00 0.00 C ATOM 468 NE ARG A 33 -0.753 8.592 -5.519 1.00 0.00 N ATOM 469 CZ ARG A 33 0.055 8.993 -4.545 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.175 9.642 -4.833 1.00 0.00 N ATOM 471 NH2 ARG A 33 -0.256 8.745 -3.279 1.00 0.00 N ATOM 0 H ARG A 33 1.280 5.817 -8.143 1.00 0.00 H new ATOM 0 HA ARG A 33 3.057 7.773 -9.018 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.078 7.812 -6.189 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.074 9.090 -7.388 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.259 7.699 -8.608 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.138 6.777 -7.123 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.019 9.799 -7.064 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -1.430 8.848 -7.483 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.606 8.095 -5.263 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.418 9.834 -5.805 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.794 9.949 -4.083 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.116 8.246 -3.054 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.365 9.053 -2.531 1.00 0.00 H new ATOM 485 N SER A 34 4.179 5.950 -6.528 1.00 0.00 N ATOM 486 CA SER A 34 5.368 5.626 -5.748 1.00 0.00 C ATOM 487 C SER A 34 6.634 5.848 -6.571 1.00 0.00 C ATOM 488 O SER A 34 7.699 6.143 -6.027 1.00 0.00 O ATOM 489 CB SER A 34 5.308 4.176 -5.265 1.00 0.00 C ATOM 490 OG SER A 34 6.317 3.916 -4.304 1.00 0.00 O ATOM 0 H SER A 34 3.392 5.318 -6.380 1.00 0.00 H new ATOM 0 HA SER A 34 5.397 6.288 -4.883 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.328 3.974 -4.832 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.427 3.502 -6.113 1.00 0.00 H new ATOM 0 HG SER A 34 6.256 2.983 -4.010 1.00 0.00 H new ATOM 496 N HIS A 35 6.510 5.704 -7.887 1.00 0.00 N ATOM 497 CA HIS A 35 7.643 5.889 -8.787 1.00 0.00 C ATOM 498 C HIS A 35 7.825 7.363 -9.135 1.00 0.00 C ATOM 499 O HIS A 35 7.934 7.727 -10.306 1.00 0.00 O ATOM 500 CB HIS A 35 7.446 5.072 -10.064 1.00 0.00 C ATOM 501 CG HIS A 35 7.188 3.618 -9.811 1.00 0.00 C ATOM 502 ND1 HIS A 35 8.187 2.719 -9.504 1.00 0.00 N ATOM 503 CD2 HIS A 35 6.035 2.909 -9.819 1.00 0.00 C ATOM 504 CE1 HIS A 35 7.661 1.519 -9.336 1.00 0.00 C ATOM 505 NE2 HIS A 35 6.356 1.607 -9.521 1.00 0.00 N ATOM 0 H HIS A 35 5.636 5.460 -8.354 1.00 0.00 H new ATOM 0 HA HIS A 35 8.541 5.541 -8.277 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.610 5.488 -10.627 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.333 5.172 -10.690 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.047 3.295 -10.022 1.00 0.00 H new ATOM 0 HE1 HIS A 35 8.205 0.619 -9.089 1.00 0.00 H new ATOM 0 HE2 HIS A 35 5.694 0.834 -9.454 1.00 0.00 H new