USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 169 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 12 CYS SG : rot -163:sc= -0.3 USER MOD Set 1.2: A 14 THR OG1 : rot 144:sc= 1.1 USER MOD Set 1.3: A 17 CYS SG : rot -152:sc= -0.918 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.153 K(o=0.11,f=-9!) USER MOD Set 1.5: A 36 CYS SG : rot -12:sc= 0.0746 USER MOD Single : A 20 SER OG : rot 68:sc= 1.27 USER MOD Single : A 22 HIS : no HD1:sc= -4.2! C(o=-4.2!,f=-4.1!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0756 USER MOD Single : A 26 ASN : amide:sc= -0.479 X(o=-0.48,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= -0.0195 USER MOD Single : A 32 SER OG : rot 180:sc= -0.124 USER MOD Single : A 34 SER OG : rot 180:sc= 0.129 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 3.045 3.281 -1.887 1.00 0.00 N ATOM 151 CA CYS A 12 2.903 3.194 -0.448 1.00 0.00 C ATOM 152 C CYS A 12 4.116 2.522 0.210 1.00 0.00 C ATOM 153 O CYS A 12 4.967 1.954 -0.473 1.00 0.00 O ATOM 154 CB CYS A 12 1.634 2.408 -0.166 1.00 0.00 C ATOM 155 SG CYS A 12 1.461 0.921 -1.198 1.00 0.00 S ATOM 0 HA CYS A 12 2.844 4.196 -0.024 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.622 2.116 0.884 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.772 3.055 -0.326 1.00 0.00 H new ATOM 0 HG CYS A 12 0.229 0.509 -1.162 1.00 0.00 H new ATOM 160 N PRO A 13 4.220 2.604 1.547 1.00 0.00 N ATOM 161 CA PRO A 13 5.349 2.038 2.301 1.00 0.00 C ATOM 162 C PRO A 13 5.536 0.537 2.080 1.00 0.00 C ATOM 163 O PRO A 13 6.665 0.061 1.948 1.00 0.00 O ATOM 164 CB PRO A 13 4.970 2.305 3.759 1.00 0.00 C ATOM 165 CG PRO A 13 4.040 3.460 3.708 1.00 0.00 C ATOM 166 CD PRO A 13 3.279 3.317 2.425 1.00 0.00 C ATOM 0 HA PRO A 13 6.293 2.485 1.988 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.493 1.434 4.209 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.850 2.533 4.360 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.366 3.457 4.565 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.586 4.403 3.735 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.356 2.754 2.566 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.001 4.287 2.013 1.00 0.00 H new ATOM 174 N THR A 14 4.436 -0.209 2.105 1.00 0.00 N ATOM 175 CA THR A 14 4.487 -1.663 1.982 1.00 0.00 C ATOM 176 C THR A 14 5.110 -2.103 0.655 1.00 0.00 C ATOM 177 O THR A 14 4.615 -1.762 -0.419 1.00 0.00 O ATOM 178 CB THR A 14 3.080 -2.274 2.117 1.00 0.00 C ATOM 179 OG1 THR A 14 2.342 -1.566 3.119 1.00 0.00 O ATOM 180 CG2 THR A 14 3.157 -3.750 2.487 1.00 0.00 C ATOM 0 H THR A 14 3.495 0.170 2.210 1.00 0.00 H new ATOM 0 HA THR A 14 5.119 -2.026 2.793 1.00 0.00 H new ATOM 0 HB THR A 14 2.575 -2.187 1.155 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.400 -1.509 2.853 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.149 -4.156 2.576 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.699 -4.292 1.712 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.678 -3.860 3.438 1.00 0.00 H new ATOM 188 N PRO A 15 6.246 -2.821 0.717 1.00 0.00 N ATOM 189 CA PRO A 15 6.980 -3.272 -0.476 1.00 0.00 C ATOM 190 C PRO A 15 6.220 -4.342 -1.255 1.00 0.00 C ATOM 191 O PRO A 15 6.324 -4.427 -2.480 1.00 0.00 O ATOM 192 CB PRO A 15 8.280 -3.852 0.095 1.00 0.00 C ATOM 193 CG PRO A 15 8.373 -3.300 1.473 1.00 0.00 C ATOM 194 CD PRO A 15 6.959 -3.182 1.949 1.00 0.00 C ATOM 0 HA PRO A 15 7.137 -2.458 -1.184 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.255 -4.942 0.107 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.141 -3.560 -0.507 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.952 -3.957 2.121 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.871 -2.330 1.475 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.593 -4.117 2.372 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.851 -2.419 2.720 1.00 0.00 H new ATOM 202 N GLY A 16 5.469 -5.170 -0.536 1.00 0.00 N ATOM 203 CA GLY A 16 4.710 -6.221 -1.177 1.00 0.00 C ATOM 204 C GLY A 16 3.438 -5.692 -1.801 1.00 0.00 C ATOM 205 O GLY A 16 2.949 -6.237 -2.792 1.00 0.00 O ATOM 0 H GLY A 16 5.374 -5.130 0.479 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.322 -6.695 -1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.464 -6.990 -0.445 1.00 0.00 H new ATOM 209 N CYS A 17 2.975 -4.562 -1.294 1.00 0.00 N ATOM 210 CA CYS A 17 1.832 -3.881 -1.860 1.00 0.00 C ATOM 211 C CYS A 17 2.296 -2.913 -2.945 1.00 0.00 C ATOM 212 O CYS A 17 3.483 -2.592 -3.040 1.00 0.00 O ATOM 213 CB CYS A 17 1.081 -3.157 -0.746 1.00 0.00 C ATOM 214 SG CYS A 17 -0.438 -2.296 -1.259 1.00 0.00 S ATOM 0 H CYS A 17 3.381 -4.096 -0.483 1.00 0.00 H new ATOM 0 HA CYS A 17 1.154 -4.599 -2.322 1.00 0.00 H new ATOM 0 HB2 CYS A 17 0.824 -3.882 0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 17 1.754 -2.431 -0.290 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.653 -1.287 -0.468 1.00 0.00 H new ATOM 219 N ASP A 18 1.377 -2.496 -3.796 1.00 0.00 N ATOM 220 CA ASP A 18 1.726 -1.638 -4.920 1.00 0.00 C ATOM 221 C ASP A 18 1.189 -0.223 -4.725 1.00 0.00 C ATOM 222 O ASP A 18 1.854 0.750 -5.074 1.00 0.00 O ATOM 223 CB ASP A 18 1.212 -2.238 -6.237 1.00 0.00 C ATOM 224 CG ASP A 18 -0.183 -1.769 -6.601 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.150 -2.194 -5.932 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.318 -0.957 -7.539 1.00 0.00 O ATOM 0 H ASP A 18 0.387 -2.734 -3.734 1.00 0.00 H new ATOM 0 HA ASP A 18 2.813 -1.576 -4.969 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.899 -1.975 -7.041 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.214 -3.325 -6.159 1.00 0.00 H new ATOM 231 N GLY A 19 0.000 -0.107 -4.153 1.00 0.00 N ATOM 232 CA GLY A 19 -0.579 1.201 -3.930 1.00 0.00 C ATOM 233 C GLY A 19 -1.964 1.338 -4.527 1.00 0.00 C ATOM 234 O GLY A 19 -2.712 2.240 -4.166 1.00 0.00 O ATOM 0 H GLY A 19 -0.572 -0.892 -3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.629 1.393 -2.858 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.074 1.961 -4.360 1.00 0.00 H new ATOM 238 N SER A 20 -2.336 0.416 -5.394 1.00 0.00 N ATOM 239 CA SER A 20 -3.667 0.434 -5.975 1.00 0.00 C ATOM 240 C SER A 20 -4.618 -0.422 -5.145 1.00 0.00 C ATOM 241 O SER A 20 -4.236 -1.479 -4.640 1.00 0.00 O ATOM 242 CB SER A 20 -3.618 -0.060 -7.421 1.00 0.00 C ATOM 243 OG SER A 20 -2.451 0.415 -8.078 1.00 0.00 O ATOM 0 H SER A 20 -1.741 -0.350 -5.711 1.00 0.00 H new ATOM 0 HA SER A 20 -4.038 1.459 -5.973 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.632 -1.150 -7.438 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.505 0.279 -7.956 1.00 0.00 H new ATOM 0 HG SER A 20 -1.660 -0.014 -7.690 1.00 0.00 H new ATOM 249 N GLY A 21 -5.836 0.067 -4.957 1.00 0.00 N ATOM 250 CA GLY A 21 -6.810 -0.648 -4.159 1.00 0.00 C ATOM 251 C GLY A 21 -6.814 -0.195 -2.714 1.00 0.00 C ATOM 252 O GLY A 21 -6.181 0.799 -2.371 1.00 0.00 O ATOM 0 H GLY A 21 -6.167 0.950 -5.345 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.803 -0.503 -4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.598 -1.716 -4.202 1.00 0.00 H new ATOM 256 N HIS A 22 -7.523 -0.933 -1.876 1.00 0.00 N ATOM 257 CA HIS A 22 -7.607 -0.680 -0.438 1.00 0.00 C ATOM 258 C HIS A 22 -8.042 -1.955 0.263 1.00 0.00 C ATOM 259 O HIS A 22 -8.792 -2.741 -0.313 1.00 0.00 O ATOM 260 CB HIS A 22 -8.619 0.430 -0.105 1.00 0.00 C ATOM 261 CG HIS A 22 -8.049 1.811 0.035 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.827 2.392 1.262 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.727 2.753 -0.885 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.399 3.627 1.094 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.328 3.874 -0.199 1.00 0.00 N ATOM 0 H HIS A 22 -8.068 -1.741 -2.177 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.623 -0.357 -0.099 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.380 0.448 -0.885 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.123 0.169 0.825 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.775 2.643 -1.958 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.148 4.320 1.883 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -7.027 4.753 -0.620 1.00 0.00 H new ATOM 274 N ILE A 23 -7.665 -2.111 1.532 1.00 0.00 N ATOM 275 CA ILE A 23 -8.144 -3.237 2.332 1.00 0.00 C ATOM 276 C ILE A 23 -9.652 -3.112 2.483 1.00 0.00 C ATOM 277 O ILE A 23 -10.386 -4.099 2.543 1.00 0.00 O ATOM 278 CB ILE A 23 -7.442 -3.294 3.722 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.952 -4.717 4.015 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.349 -2.799 4.846 1.00 0.00 C ATOM 281 CD1 ILE A 23 -8.061 -5.743 4.113 1.00 0.00 C ATOM 0 H ILE A 23 -7.035 -1.478 2.024 1.00 0.00 H new ATOM 0 HA ILE A 23 -7.900 -4.170 1.824 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.584 -2.623 3.680 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.259 -5.020 3.230 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.392 -4.712 4.950 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.817 -2.857 5.795 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -8.636 -1.765 4.654 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.243 -3.421 4.893 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.632 -6.723 4.322 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.743 -5.466 4.917 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.607 -5.779 3.171 1.00 0.00 H new ATOM 293 N THR A 24 -10.090 -1.872 2.398 1.00 0.00 N ATOM 294 CA THR A 24 -11.484 -1.524 2.403 1.00 0.00 C ATOM 295 C THR A 24 -12.211 -2.078 1.182 1.00 0.00 C ATOM 296 O THR A 24 -13.208 -2.789 1.300 1.00 0.00 O ATOM 297 CB THR A 24 -11.613 -0.001 2.389 1.00 0.00 C ATOM 298 OG1 THR A 24 -10.489 0.596 3.047 1.00 0.00 O ATOM 299 CG2 THR A 24 -12.892 0.419 3.051 1.00 0.00 C ATOM 0 H THR A 24 -9.469 -1.067 2.322 1.00 0.00 H new ATOM 0 HA THR A 24 -11.934 -1.954 3.298 1.00 0.00 H new ATOM 0 HB THR A 24 -11.632 0.340 1.354 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.581 1.572 3.031 1.00 0.00 H new ATOM 0 HG21 THR A 24 -12.971 1.506 3.034 1.00 0.00 H new ATOM 0 HG22 THR A 24 -13.738 -0.014 2.517 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.898 0.071 4.084 1.00 0.00 H new ATOM 307 N GLY A 25 -11.777 -1.632 0.016 1.00 0.00 N ATOM 308 CA GLY A 25 -12.471 -1.963 -1.213 1.00 0.00 C ATOM 309 C GLY A 25 -13.520 -0.924 -1.536 1.00 0.00 C ATOM 310 O GLY A 25 -14.678 -1.248 -1.788 1.00 0.00 O ATOM 0 H GLY A 25 -10.953 -1.044 -0.104 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.756 -2.030 -2.033 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.940 -2.942 -1.118 1.00 0.00 H new ATOM 314 N ASN A 26 -13.135 0.339 -1.398 1.00 0.00 N ATOM 315 CA ASN A 26 -14.061 1.455 -1.563 1.00 0.00 C ATOM 316 C ASN A 26 -13.391 2.623 -2.274 1.00 0.00 C ATOM 317 O ASN A 26 -13.969 3.705 -2.389 1.00 0.00 O ATOM 318 CB ASN A 26 -14.581 1.916 -0.195 1.00 0.00 C ATOM 319 CG ASN A 26 -15.867 1.243 0.214 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.957 1.776 0.006 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.756 0.081 0.818 1.00 0.00 N ATOM 0 H ASN A 26 -12.181 0.618 -1.171 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.896 1.111 -2.173 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.820 1.719 0.560 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.735 2.995 -0.218 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.592 -0.412 1.133 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.834 -0.328 0.972 1.00 0.00 H new ATOM 328 N TYR A 27 -12.153 2.417 -2.714 1.00 0.00 N ATOM 329 CA TYR A 27 -11.385 3.467 -3.376 1.00 0.00 C ATOM 330 C TYR A 27 -10.643 2.900 -4.580 1.00 0.00 C ATOM 331 O TYR A 27 -10.748 1.707 -4.878 1.00 0.00 O ATOM 332 CB TYR A 27 -10.383 4.108 -2.405 1.00 0.00 C ATOM 333 CG TYR A 27 -10.981 4.509 -1.072 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.075 3.597 -0.028 1.00 0.00 C ATOM 335 CD2 TYR A 27 -11.449 5.798 -0.862 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.620 3.959 1.185 1.00 0.00 C ATOM 337 CE2 TYR A 27 -11.996 6.167 0.352 1.00 0.00 C ATOM 338 CZ TYR A 27 -12.076 5.244 1.373 1.00 0.00 C ATOM 339 OH TYR A 27 -12.619 5.604 2.586 1.00 0.00 O ATOM 0 H TYR A 27 -11.659 1.529 -2.624 1.00 0.00 H new ATOM 0 HA TYR A 27 -12.083 4.234 -3.712 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.566 3.408 -2.228 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.950 4.990 -2.877 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.715 2.589 -0.169 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -11.385 6.524 -1.659 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.689 3.237 1.985 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -12.359 7.173 0.500 1.00 0.00 H new ATOM 0 HH TYR A 27 -12.892 6.545 2.556 1.00 0.00 H new ATOM 349 N ALA A 28 -9.873 3.742 -5.246 1.00 0.00 N ATOM 350 CA ALA A 28 -9.111 3.321 -6.410 1.00 0.00 C ATOM 351 C ALA A 28 -7.662 3.021 -6.046 1.00 0.00 C ATOM 352 O ALA A 28 -7.073 2.065 -6.552 1.00 0.00 O ATOM 353 CB ALA A 28 -9.172 4.384 -7.495 1.00 0.00 C ATOM 0 H ALA A 28 -9.758 4.725 -5.000 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.559 2.402 -6.788 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -8.597 4.054 -8.360 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.209 4.545 -7.789 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -8.754 5.316 -7.115 1.00 0.00 H new ATOM 359 N SER A 29 -7.078 3.846 -5.180 1.00 0.00 N ATOM 360 CA SER A 29 -5.682 3.669 -4.793 1.00 0.00 C ATOM 361 C SER A 29 -5.367 4.382 -3.477 1.00 0.00 C ATOM 362 O SER A 29 -6.213 5.081 -2.917 1.00 0.00 O ATOM 363 CB SER A 29 -4.747 4.182 -5.899 1.00 0.00 C ATOM 364 OG SER A 29 -5.459 4.905 -6.895 1.00 0.00 O ATOM 0 H SER A 29 -7.545 4.637 -4.737 1.00 0.00 H new ATOM 0 HA SER A 29 -5.517 2.601 -4.649 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.982 4.823 -5.461 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.231 3.339 -6.360 1.00 0.00 H new ATOM 0 HG SER A 29 -4.834 5.218 -7.582 1.00 0.00 H new ATOM 370 N HIS A 30 -4.145 4.182 -2.995 1.00 0.00 N ATOM 371 CA HIS A 30 -3.665 4.789 -1.761 1.00 0.00 C ATOM 372 C HIS A 30 -2.161 5.039 -1.880 1.00 0.00 C ATOM 373 O HIS A 30 -1.552 4.658 -2.881 1.00 0.00 O ATOM 374 CB HIS A 30 -3.947 3.869 -0.570 1.00 0.00 C ATOM 375 CG HIS A 30 -3.301 2.525 -0.693 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.870 1.444 -1.340 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.081 2.109 -0.280 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.989 0.433 -1.301 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.906 0.802 -0.672 1.00 0.00 N ATOM 0 H HIS A 30 -3.455 3.589 -3.455 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.184 5.733 -1.598 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.596 4.351 0.343 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.024 3.738 -0.468 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.795 1.419 -1.770 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.364 2.704 0.266 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -3.152 -0.545 -1.728 1.00 0.00 H new ATOM 387 N ARG A 31 -1.561 5.651 -0.862 1.00 0.00 N ATOM 388 CA ARG A 31 -0.125 5.921 -0.871 1.00 0.00 C ATOM 389 C ARG A 31 0.465 5.759 0.527 1.00 0.00 C ATOM 390 O ARG A 31 1.500 6.341 0.849 1.00 0.00 O ATOM 391 CB ARG A 31 0.169 7.335 -1.389 1.00 0.00 C ATOM 392 CG ARG A 31 -0.634 7.732 -2.620 1.00 0.00 C ATOM 393 CD ARG A 31 0.262 8.001 -3.817 1.00 0.00 C ATOM 394 NE ARG A 31 0.081 7.013 -4.881 1.00 0.00 N ATOM 395 CZ ARG A 31 -0.979 6.962 -5.691 1.00 0.00 C ATOM 396 NH1 ARG A 31 -1.974 7.833 -5.554 1.00 0.00 N ATOM 397 NH2 ARG A 31 -1.048 6.033 -6.635 1.00 0.00 N ATOM 0 H ARG A 31 -2.045 5.969 -0.022 1.00 0.00 H new ATOM 0 HA ARG A 31 0.339 5.198 -1.542 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.033 8.050 -0.592 1.00 0.00 H new ATOM 0 HB3 ARG A 31 1.231 7.410 -1.623 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.339 6.938 -2.865 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.222 8.623 -2.399 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.051 8.996 -4.209 1.00 0.00 H new ATOM 0 HD3 ARG A 31 1.304 7.999 -3.496 1.00 0.00 H new ATOM 0 HE ARG A 31 0.814 6.316 -5.013 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -1.931 8.546 -4.826 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -2.781 7.788 -6.177 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.291 5.358 -6.742 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -1.858 5.994 -7.254 1.00 0.00 H new ATOM 411 N SER A 32 -0.214 5.001 1.372 1.00 0.00 N ATOM 412 CA SER A 32 0.247 4.771 2.728 1.00 0.00 C ATOM 413 C SER A 32 -0.206 3.402 3.223 1.00 0.00 C ATOM 414 O SER A 32 -0.999 2.727 2.563 1.00 0.00 O ATOM 415 CB SER A 32 -0.283 5.860 3.653 1.00 0.00 C ATOM 416 OG SER A 32 -0.048 7.154 3.117 1.00 0.00 O ATOM 0 H SER A 32 -1.090 4.533 1.140 1.00 0.00 H new ATOM 0 HA SER A 32 1.337 4.799 2.732 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.352 5.718 3.810 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.196 5.776 4.629 1.00 0.00 H new ATOM 0 HG SER A 32 -0.400 7.831 3.731 1.00 0.00 H new ATOM 422 N LEU A 33 0.265 3.013 4.404 1.00 0.00 N ATOM 423 CA LEU A 33 -0.061 1.713 4.972 1.00 0.00 C ATOM 424 C LEU A 33 -1.471 1.697 5.543 1.00 0.00 C ATOM 425 O LEU A 33 -1.943 0.672 6.038 1.00 0.00 O ATOM 426 CB LEU A 33 0.926 1.375 6.083 1.00 0.00 C ATOM 427 CG LEU A 33 2.011 0.378 5.704 1.00 0.00 C ATOM 428 CD1 LEU A 33 3.330 0.771 6.342 1.00 0.00 C ATOM 429 CD2 LEU A 33 1.605 -1.025 6.120 1.00 0.00 C ATOM 0 H LEU A 33 0.877 3.584 4.987 1.00 0.00 H new ATOM 0 HA LEU A 33 0.001 0.974 4.173 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.402 2.297 6.417 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.370 0.978 6.932 1.00 0.00 H new ATOM 0 HG LEU A 33 2.138 0.389 4.622 1.00 0.00 H new ATOM 0 HD11 LEU A 33 4.098 0.050 6.063 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.621 1.763 5.996 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.220 0.783 7.426 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.390 -1.728 5.843 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.455 -1.055 7.199 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.678 -1.300 5.617 1.00 0.00 H new ATOM 441 N SER A 34 -2.137 2.836 5.493 1.00 0.00 N ATOM 442 CA SER A 34 -3.488 2.951 6.005 1.00 0.00 C ATOM 443 C SER A 34 -4.480 2.387 4.998 1.00 0.00 C ATOM 444 O SER A 34 -5.611 2.042 5.345 1.00 0.00 O ATOM 445 CB SER A 34 -3.799 4.417 6.289 1.00 0.00 C ATOM 446 OG SER A 34 -2.731 5.249 5.855 1.00 0.00 O ATOM 0 H SER A 34 -1.761 3.699 5.100 1.00 0.00 H new ATOM 0 HA SER A 34 -3.573 2.381 6.930 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.720 4.704 5.781 1.00 0.00 H new ATOM 0 HB3 SER A 34 -3.966 4.558 7.357 1.00 0.00 H new ATOM 0 HG SER A 34 -2.949 6.186 6.044 1.00 0.00 H new ATOM 452 N GLY A 35 -4.051 2.316 3.743 1.00 0.00 N ATOM 453 CA GLY A 35 -4.920 1.841 2.694 1.00 0.00 C ATOM 454 C GLY A 35 -4.470 0.523 2.101 1.00 0.00 C ATOM 455 O GLY A 35 -5.178 -0.052 1.276 1.00 0.00 O ATOM 0 H GLY A 35 -3.114 2.580 3.437 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.929 1.729 3.090 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.969 2.590 1.904 1.00 0.00 H new ATOM 459 N CYS A 36 -3.279 0.070 2.486 1.00 0.00 N ATOM 460 CA CYS A 36 -2.716 -1.166 1.959 1.00 0.00 C ATOM 461 C CYS A 36 -3.627 -2.363 2.224 1.00 0.00 C ATOM 462 O CYS A 36 -3.747 -2.829 3.358 1.00 0.00 O ATOM 463 CB CYS A 36 -1.347 -1.431 2.587 1.00 0.00 C ATOM 464 SG CYS A 36 -0.008 -0.378 1.954 1.00 0.00 S ATOM 0 H CYS A 36 -2.684 0.545 3.165 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.616 -1.042 0.881 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.423 -1.291 3.665 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.081 -2.475 2.420 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.416 0.251 0.892 1.00 0.00 H new ATOM 469 N PRO A 37 -4.211 -2.937 1.166 1.00 0.00 N ATOM 470 CA PRO A 37 -5.013 -4.147 1.281 1.00 0.00 C ATOM 471 C PRO A 37 -4.124 -5.374 1.454 1.00 0.00 C ATOM 472 O PRO A 37 -4.577 -6.446 1.859 1.00 0.00 O ATOM 473 CB PRO A 37 -5.773 -4.184 -0.042 1.00 0.00 C ATOM 474 CG PRO A 37 -4.861 -3.518 -1.017 1.00 0.00 C ATOM 475 CD PRO A 37 -4.087 -2.487 -0.234 1.00 0.00 C ATOM 0 HA PRO A 37 -5.675 -4.149 2.147 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.996 -5.208 -0.343 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.725 -3.659 0.033 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.189 -4.242 -1.478 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.427 -3.050 -1.823 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.044 -2.446 -0.549 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.501 -1.488 -0.371 1.00 0.00 H new ATOM 483 N ARG A 38 -2.829 -5.168 1.244 1.00 0.00 N ATOM 484 CA ARG A 38 -1.838 -6.206 1.454 1.00 0.00 C ATOM 485 C ARG A 38 -0.883 -5.805 2.574 1.00 0.00 C ATOM 486 O ARG A 38 0.238 -6.312 2.649 1.00 0.00 O ATOM 487 CB ARG A 38 -1.044 -6.462 0.173 1.00 0.00 C ATOM 488 CG ARG A 38 -1.888 -6.958 -0.984 1.00 0.00 C ATOM 489 CD ARG A 38 -1.577 -6.193 -2.253 1.00 0.00 C ATOM 490 NE ARG A 38 -2.784 -5.687 -2.898 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.778 -4.738 -3.832 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.629 -4.181 -4.197 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.911 -4.345 -4.399 1.00 0.00 N ATOM 0 H ARG A 38 -2.442 -4.280 0.925 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.359 -7.121 1.734 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.545 -5.540 -0.124 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.264 -7.194 0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.705 -8.021 -1.142 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.945 -6.849 -0.740 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.914 -5.360 -2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.041 -6.842 -2.945 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.682 -6.082 -2.618 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.756 -4.481 -3.762 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.619 -3.454 -4.912 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.795 -4.770 -4.120 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.898 -3.617 -5.114 1.00 0.00 H new