USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=12 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 24 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 26 ASN : amide:sc=-0.00282 X(o=-0.0028,f=-0.13) USER MOD Set 2.1: A 12 CYS SG : rot 155:sc= -0.879 USER MOD Set 2.2: A 14 THR OG1 : rot 145:sc= 1.1 USER MOD Set 2.3: A 17 CYS SG : rot 147:sc= 0.208 USER MOD Set 2.4: A 30 HIS : no HE2:sc= -1.31 K(o=1.3,f=-1) USER MOD Set 2.5: A 36 CYS SG : rot -31:sc= 2.19 USER MOD Single : A 20 SER OG : rot 81:sc= 1.25 USER MOD Single : A 22 HIS : no HE2:sc= -6.43! C(o=-6.4!,f=-7.2!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 150 N CYS A 12 3.018 3.455 -1.483 1.00 0.00 N ATOM 151 CA CYS A 12 2.948 3.394 -0.036 1.00 0.00 C ATOM 152 C CYS A 12 4.234 2.805 0.547 1.00 0.00 C ATOM 153 O CYS A 12 5.034 2.190 -0.170 1.00 0.00 O ATOM 154 CB CYS A 12 1.750 2.539 0.376 1.00 0.00 C ATOM 155 SG CYS A 12 1.934 0.784 -0.058 1.00 0.00 S ATOM 0 HA CYS A 12 2.830 4.405 0.353 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.604 2.626 1.453 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.852 2.931 -0.101 1.00 0.00 H new ATOM 0 HG CYS A 12 1.197 0.062 0.733 1.00 0.00 H new ATOM 160 N PRO A 13 4.444 2.983 1.859 1.00 0.00 N ATOM 161 CA PRO A 13 5.616 2.451 2.563 1.00 0.00 C ATOM 162 C PRO A 13 5.721 0.928 2.465 1.00 0.00 C ATOM 163 O PRO A 13 6.818 0.371 2.518 1.00 0.00 O ATOM 164 CB PRO A 13 5.385 2.868 4.019 1.00 0.00 C ATOM 165 CG PRO A 13 3.941 3.210 4.108 1.00 0.00 C ATOM 166 CD PRO A 13 3.566 3.741 2.761 1.00 0.00 C ATOM 0 HA PRO A 13 6.544 2.831 2.135 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.640 2.060 4.704 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.008 3.721 4.287 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.346 2.333 4.362 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.762 3.953 4.885 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.513 3.571 2.538 1.00 0.00 H new ATOM 0 HD3 PRO A 13 3.739 4.815 2.687 1.00 0.00 H new ATOM 174 N THR A 14 4.575 0.269 2.340 1.00 0.00 N ATOM 175 CA THR A 14 4.516 -1.189 2.245 1.00 0.00 C ATOM 176 C THR A 14 5.234 -1.698 0.990 1.00 0.00 C ATOM 177 O THR A 14 4.856 -1.365 -0.133 1.00 0.00 O ATOM 178 CB THR A 14 3.053 -1.682 2.244 1.00 0.00 C ATOM 179 OG1 THR A 14 2.333 -1.087 3.339 1.00 0.00 O ATOM 180 CG2 THR A 14 2.985 -3.197 2.361 1.00 0.00 C ATOM 0 H THR A 14 3.664 0.725 2.302 1.00 0.00 H new ATOM 0 HA THR A 14 5.026 -1.590 3.121 1.00 0.00 H new ATOM 0 HB THR A 14 2.599 -1.385 1.299 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.407 -0.915 3.067 1.00 0.00 H new ATOM 0 HG21 THR A 14 1.943 -3.516 2.358 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.506 -3.651 1.518 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.458 -3.512 3.291 1.00 0.00 H new ATOM 188 N PRO A 15 6.329 -2.454 1.174 1.00 0.00 N ATOM 189 CA PRO A 15 7.156 -2.944 0.063 1.00 0.00 C ATOM 190 C PRO A 15 6.421 -3.946 -0.825 1.00 0.00 C ATOM 191 O PRO A 15 6.495 -3.873 -2.053 1.00 0.00 O ATOM 192 CB PRO A 15 8.337 -3.627 0.762 1.00 0.00 C ATOM 193 CG PRO A 15 8.344 -3.069 2.138 1.00 0.00 C ATOM 194 CD PRO A 15 6.906 -2.813 2.478 1.00 0.00 C ATOM 0 HA PRO A 15 7.445 -2.132 -0.604 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.215 -4.710 0.776 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.275 -3.419 0.247 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.794 -3.769 2.842 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.927 -2.149 2.185 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.427 -3.694 2.905 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.798 -2.008 3.205 1.00 0.00 H new ATOM 202 N GLY A 16 5.759 -4.913 -0.199 1.00 0.00 N ATOM 203 CA GLY A 16 5.102 -5.972 -0.943 1.00 0.00 C ATOM 204 C GLY A 16 3.743 -5.571 -1.487 1.00 0.00 C ATOM 205 O GLY A 16 3.042 -6.388 -2.086 1.00 0.00 O ATOM 0 H GLY A 16 5.665 -4.982 0.814 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.742 -6.275 -1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.984 -6.842 -0.296 1.00 0.00 H new ATOM 209 N CYS A 17 3.372 -4.317 -1.282 1.00 0.00 N ATOM 210 CA CYS A 17 2.096 -3.804 -1.754 1.00 0.00 C ATOM 211 C CYS A 17 2.128 -3.531 -3.255 1.00 0.00 C ATOM 212 O CYS A 17 3.185 -3.247 -3.822 1.00 0.00 O ATOM 213 CB CYS A 17 1.765 -2.519 -1.013 1.00 0.00 C ATOM 214 SG CYS A 17 0.012 -2.300 -0.585 1.00 0.00 S ATOM 0 H CYS A 17 3.942 -3.631 -0.788 1.00 0.00 H new ATOM 0 HA CYS A 17 1.332 -4.557 -1.562 1.00 0.00 H new ATOM 0 HB2 CYS A 17 2.353 -2.486 -0.096 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.081 -1.674 -1.625 1.00 0.00 H new ATOM 0 HG CYS A 17 -0.083 -1.649 0.536 1.00 0.00 H new ATOM 219 N ASP A 18 0.947 -3.489 -3.859 1.00 0.00 N ATOM 220 CA ASP A 18 0.821 -3.127 -5.265 1.00 0.00 C ATOM 221 C ASP A 18 0.554 -1.628 -5.387 1.00 0.00 C ATOM 222 O ASP A 18 1.094 -0.958 -6.269 1.00 0.00 O ATOM 223 CB ASP A 18 -0.293 -3.937 -5.943 1.00 0.00 C ATOM 224 CG ASP A 18 -1.649 -3.256 -5.900 1.00 0.00 C ATOM 225 OD1 ASP A 18 -2.259 -3.193 -4.812 1.00 0.00 O ATOM 226 OD2 ASP A 18 -2.107 -2.774 -6.957 1.00 0.00 O ATOM 0 H ASP A 18 0.063 -3.701 -3.397 1.00 0.00 H new ATOM 0 HA ASP A 18 1.756 -3.363 -5.774 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.019 -4.118 -6.982 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -0.369 -4.911 -5.459 1.00 0.00 H new ATOM 231 N GLY A 19 -0.192 -1.091 -4.428 1.00 0.00 N ATOM 232 CA GLY A 19 -0.416 0.339 -4.374 1.00 0.00 C ATOM 233 C GLY A 19 -1.763 0.772 -4.926 1.00 0.00 C ATOM 234 O GLY A 19 -2.195 1.903 -4.691 1.00 0.00 O ATOM 0 H GLY A 19 -0.646 -1.623 -3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.335 0.671 -3.339 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.373 0.842 -4.933 1.00 0.00 H new ATOM 238 N SER A 20 -2.412 -0.081 -5.698 1.00 0.00 N ATOM 239 CA SER A 20 -3.658 0.301 -6.345 1.00 0.00 C ATOM 240 C SER A 20 -4.867 -0.381 -5.710 1.00 0.00 C ATOM 241 O SER A 20 -5.460 -1.289 -6.293 1.00 0.00 O ATOM 242 CB SER A 20 -3.591 -0.021 -7.841 1.00 0.00 C ATOM 243 OG SER A 20 -2.284 -0.438 -8.209 1.00 0.00 O ATOM 0 H SER A 20 -2.103 -1.033 -5.892 1.00 0.00 H new ATOM 0 HA SER A 20 -3.784 1.375 -6.209 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.309 -0.805 -8.081 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.874 0.858 -8.420 1.00 0.00 H new ATOM 0 HG SER A 20 -2.166 -1.383 -7.980 1.00 0.00 H new ATOM 249 N GLY A 21 -5.288 0.123 -4.559 1.00 0.00 N ATOM 250 CA GLY A 21 -6.488 -0.383 -3.931 1.00 0.00 C ATOM 251 C GLY A 21 -6.515 -0.132 -2.440 1.00 0.00 C ATOM 252 O GLY A 21 -5.587 0.448 -1.888 1.00 0.00 O ATOM 0 H GLY A 21 -4.819 0.873 -4.050 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.359 0.085 -4.390 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.567 -1.454 -4.117 1.00 0.00 H new ATOM 256 N HIS A 22 -7.553 -0.631 -1.792 1.00 0.00 N ATOM 257 CA HIS A 22 -7.699 -0.575 -0.340 1.00 0.00 C ATOM 258 C HIS A 22 -8.377 -1.852 0.137 1.00 0.00 C ATOM 259 O HIS A 22 -9.258 -2.372 -0.546 1.00 0.00 O ATOM 260 CB HIS A 22 -8.547 0.626 0.104 1.00 0.00 C ATOM 261 CG HIS A 22 -7.791 1.874 0.475 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.943 2.489 1.701 1.00 0.00 N ATOM 263 CD2 HIS A 22 -6.936 2.661 -0.224 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.225 3.591 1.734 1.00 0.00 C ATOM 265 NE2 HIS A 22 -6.604 3.724 0.580 1.00 0.00 N ATOM 0 H HIS A 22 -8.331 -1.094 -2.262 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.705 -0.470 0.094 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.240 0.872 -0.701 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.148 0.322 0.961 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -8.523 2.142 2.465 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -6.581 2.484 -1.229 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.156 4.273 2.568 1.00 0.00 H new ATOM 274 N ILE A 23 -8.044 -2.303 1.338 1.00 0.00 N ATOM 275 CA ILE A 23 -8.696 -3.473 1.916 1.00 0.00 C ATOM 276 C ILE A 23 -10.160 -3.154 2.232 1.00 0.00 C ATOM 277 O ILE A 23 -11.019 -4.039 2.230 1.00 0.00 O ATOM 278 CB ILE A 23 -7.944 -3.963 3.185 1.00 0.00 C ATOM 279 CG1 ILE A 23 -7.396 -5.377 2.961 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.823 -3.915 4.434 1.00 0.00 C ATOM 281 CD1 ILE A 23 -8.468 -6.446 2.874 1.00 0.00 C ATOM 0 H ILE A 23 -7.329 -1.880 1.930 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.667 -4.282 1.186 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.112 -3.280 3.357 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.811 -5.388 2.041 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.715 -5.625 3.775 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.253 -4.267 5.294 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.150 -2.890 4.610 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.694 -4.554 4.290 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.001 -7.418 2.715 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.039 -6.465 3.802 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.136 -6.224 2.042 1.00 0.00 H new ATOM 293 N THR A 24 -10.440 -1.871 2.443 1.00 0.00 N ATOM 294 CA THR A 24 -11.792 -1.413 2.726 1.00 0.00 C ATOM 295 C THR A 24 -12.688 -1.516 1.485 1.00 0.00 C ATOM 296 O THR A 24 -13.910 -1.570 1.600 1.00 0.00 O ATOM 297 CB THR A 24 -11.791 0.039 3.264 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.046 0.344 3.885 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.516 1.042 2.154 1.00 0.00 C ATOM 0 H THR A 24 -9.742 -1.128 2.423 1.00 0.00 H new ATOM 0 HA THR A 24 -12.199 -2.067 3.498 1.00 0.00 H new ATOM 0 HB THR A 24 -10.993 0.114 4.003 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.030 1.264 4.221 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.522 2.051 2.566 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.541 0.837 1.711 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.287 0.958 1.388 1.00 0.00 H new ATOM 307 N GLY A 25 -12.069 -1.615 0.307 1.00 0.00 N ATOM 308 CA GLY A 25 -12.825 -1.769 -0.926 1.00 0.00 C ATOM 309 C GLY A 25 -13.642 -0.535 -1.272 1.00 0.00 C ATOM 310 O GLY A 25 -14.685 -0.629 -1.922 1.00 0.00 O ATOM 0 H GLY A 25 -11.056 -1.591 0.186 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -12.138 -1.986 -1.744 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.491 -2.627 -0.834 1.00 0.00 H new ATOM 314 N ASN A 26 -13.182 0.622 -0.814 1.00 0.00 N ATOM 315 CA ASN A 26 -13.906 1.869 -1.021 1.00 0.00 C ATOM 316 C ASN A 26 -13.060 2.876 -1.787 1.00 0.00 C ATOM 317 O ASN A 26 -13.495 3.997 -2.047 1.00 0.00 O ATOM 318 CB ASN A 26 -14.312 2.466 0.324 1.00 0.00 C ATOM 319 CG ASN A 26 -15.667 1.985 0.791 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.657 2.069 0.064 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.725 1.485 2.011 1.00 0.00 N ATOM 0 H ASN A 26 -12.309 0.723 -0.296 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.796 1.646 -1.609 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.562 2.209 1.072 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.324 3.553 0.245 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.614 1.150 2.383 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.881 1.433 2.582 1.00 0.00 H new ATOM 328 N TYR A 27 -11.837 2.488 -2.112 1.00 0.00 N ATOM 329 CA TYR A 27 -10.917 3.375 -2.798 1.00 0.00 C ATOM 330 C TYR A 27 -10.391 2.720 -4.066 1.00 0.00 C ATOM 331 O TYR A 27 -10.594 1.526 -4.284 1.00 0.00 O ATOM 332 CB TYR A 27 -9.756 3.731 -1.874 1.00 0.00 C ATOM 333 CG TYR A 27 -10.146 4.653 -0.738 1.00 0.00 C ATOM 334 CD1 TYR A 27 -10.738 4.151 0.416 1.00 0.00 C ATOM 335 CD2 TYR A 27 -9.929 6.022 -0.821 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.103 4.987 1.452 1.00 0.00 C ATOM 337 CE2 TYR A 27 -10.291 6.866 0.212 1.00 0.00 C ATOM 338 CZ TYR A 27 -10.879 6.343 1.347 1.00 0.00 C ATOM 339 OH TYR A 27 -11.239 7.177 2.383 1.00 0.00 O ATOM 0 H TYR A 27 -11.460 1.562 -1.910 1.00 0.00 H new ATOM 0 HA TYR A 27 -11.449 4.286 -3.074 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.338 2.814 -1.459 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.968 4.204 -2.460 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -10.915 3.089 0.503 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -9.470 6.434 -1.707 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.562 4.580 2.341 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.115 7.929 0.132 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.013 8.102 2.152 1.00 0.00 H new ATOM 349 N ALA A 28 -9.705 3.495 -4.885 1.00 0.00 N ATOM 350 CA ALA A 28 -9.138 2.979 -6.122 1.00 0.00 C ATOM 351 C ALA A 28 -7.631 2.796 -5.987 1.00 0.00 C ATOM 352 O ALA A 28 -7.044 1.907 -6.604 1.00 0.00 O ATOM 353 CB ALA A 28 -9.465 3.910 -7.283 1.00 0.00 C ATOM 0 H ALA A 28 -9.525 4.485 -4.718 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.581 2.004 -6.326 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.034 3.511 -8.202 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.547 3.988 -7.393 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.048 4.898 -7.086 1.00 0.00 H new ATOM 359 N SER A 29 -7.015 3.611 -5.142 1.00 0.00 N ATOM 360 CA SER A 29 -5.582 3.533 -4.917 1.00 0.00 C ATOM 361 C SER A 29 -5.221 4.129 -3.562 1.00 0.00 C ATOM 362 O SER A 29 -6.102 4.560 -2.815 1.00 0.00 O ATOM 363 CB SER A 29 -4.833 4.259 -6.039 1.00 0.00 C ATOM 364 OG SER A 29 -5.650 5.256 -6.632 1.00 0.00 O ATOM 0 H SER A 29 -7.488 4.335 -4.601 1.00 0.00 H new ATOM 0 HA SER A 29 -5.285 2.484 -4.919 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.927 4.716 -5.640 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.521 3.541 -6.797 1.00 0.00 H new ATOM 0 HG SER A 29 -5.150 5.707 -7.344 1.00 0.00 H new ATOM 370 N HIS A 30 -3.936 4.104 -3.232 1.00 0.00 N ATOM 371 CA HIS A 30 -3.446 4.638 -1.967 1.00 0.00 C ATOM 372 C HIS A 30 -1.940 4.879 -2.065 1.00 0.00 C ATOM 373 O HIS A 30 -1.292 4.360 -2.974 1.00 0.00 O ATOM 374 CB HIS A 30 -3.770 3.666 -0.825 1.00 0.00 C ATOM 375 CG HIS A 30 -2.945 2.418 -0.841 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.063 1.451 -1.816 1.00 0.00 N ATOM 377 CD2 HIS A 30 -1.960 1.995 -0.006 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.168 0.495 -1.556 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.489 0.783 -0.478 1.00 0.00 N ATOM 0 H HIS A 30 -3.207 3.715 -3.830 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.940 5.587 -1.756 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.622 4.176 0.127 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.824 3.394 -0.880 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -3.718 1.464 -2.598 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.607 2.514 0.873 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.025 -0.393 -2.154 1.00 0.00 H new ATOM 387 N ARG A 31 -1.388 5.641 -1.131 1.00 0.00 N ATOM 388 CA ARG A 31 0.047 5.919 -1.125 1.00 0.00 C ATOM 389 C ARG A 31 0.584 6.058 0.299 1.00 0.00 C ATOM 390 O ARG A 31 1.677 6.584 0.510 1.00 0.00 O ATOM 391 CB ARG A 31 0.361 7.187 -1.925 1.00 0.00 C ATOM 392 CG ARG A 31 -0.697 8.272 -1.808 1.00 0.00 C ATOM 393 CD ARG A 31 -0.692 9.183 -3.021 1.00 0.00 C ATOM 394 NE ARG A 31 -1.636 8.742 -4.047 1.00 0.00 N ATOM 395 CZ ARG A 31 -2.818 9.315 -4.277 1.00 0.00 C ATOM 396 NH1 ARG A 31 -3.219 10.342 -3.538 1.00 0.00 N ATOM 397 NH2 ARG A 31 -3.595 8.868 -5.257 1.00 0.00 N ATOM 0 H ARG A 31 -1.907 6.078 -0.369 1.00 0.00 H new ATOM 0 HA ARG A 31 0.542 5.071 -1.597 1.00 0.00 H new ATOM 0 HB2 ARG A 31 1.317 7.589 -1.589 1.00 0.00 H new ATOM 0 HB3 ARG A 31 0.479 6.921 -2.975 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -1.680 7.814 -1.699 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.519 8.861 -0.908 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -0.942 10.198 -2.712 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.312 9.217 -3.444 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.373 7.944 -4.625 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -2.622 10.696 -2.790 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -4.124 10.777 -3.718 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.288 8.086 -5.835 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.499 9.307 -5.432 1.00 0.00 H new ATOM 411 N SER A 32 -0.157 5.541 1.267 1.00 0.00 N ATOM 412 CA SER A 32 0.278 5.582 2.659 1.00 0.00 C ATOM 413 C SER A 32 -0.189 4.337 3.404 1.00 0.00 C ATOM 414 O SER A 32 -1.055 3.602 2.919 1.00 0.00 O ATOM 415 CB SER A 32 -0.261 6.840 3.346 1.00 0.00 C ATOM 416 OG SER A 32 -1.283 7.450 2.574 1.00 0.00 O ATOM 0 H SER A 32 -1.059 5.089 1.118 1.00 0.00 H new ATOM 0 HA SER A 32 1.368 5.609 2.678 1.00 0.00 H new ATOM 0 HB2 SER A 32 -0.651 6.581 4.330 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.552 7.549 3.502 1.00 0.00 H new ATOM 0 HG SER A 32 -1.610 8.249 3.037 1.00 0.00 H new ATOM 422 N LEU A 33 0.373 4.111 4.589 1.00 0.00 N ATOM 423 CA LEU A 33 0.013 2.959 5.401 1.00 0.00 C ATOM 424 C LEU A 33 -1.311 3.194 6.118 1.00 0.00 C ATOM 425 O LEU A 33 -1.353 3.381 7.335 1.00 0.00 O ATOM 426 CB LEU A 33 1.110 2.672 6.427 1.00 0.00 C ATOM 427 CG LEU A 33 1.962 1.443 6.135 1.00 0.00 C ATOM 428 CD1 LEU A 33 3.167 1.395 7.060 1.00 0.00 C ATOM 429 CD2 LEU A 33 1.135 0.179 6.275 1.00 0.00 C ATOM 0 H LEU A 33 1.081 4.715 5.006 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.096 2.099 4.740 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.764 3.542 6.490 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.647 2.550 7.406 1.00 0.00 H new ATOM 0 HG LEU A 33 2.320 1.510 5.108 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.763 0.510 6.836 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.774 2.288 6.913 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.829 1.352 8.095 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.759 -0.689 6.063 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.748 0.108 7.291 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.303 0.209 5.571 1.00 0.00 H new ATOM 441 N SER A 34 -2.387 3.204 5.351 1.00 0.00 N ATOM 442 CA SER A 34 -3.719 3.409 5.895 1.00 0.00 C ATOM 443 C SER A 34 -4.695 2.376 5.337 1.00 0.00 C ATOM 444 O SER A 34 -5.536 1.845 6.064 1.00 0.00 O ATOM 445 CB SER A 34 -4.207 4.818 5.570 1.00 0.00 C ATOM 446 OG SER A 34 -3.179 5.773 5.785 1.00 0.00 O ATOM 0 H SER A 34 -2.364 3.071 4.340 1.00 0.00 H new ATOM 0 HA SER A 34 -3.671 3.289 6.977 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.538 4.862 4.533 1.00 0.00 H new ATOM 0 HB3 SER A 34 -5.070 5.060 6.191 1.00 0.00 H new ATOM 0 HG SER A 34 -3.514 6.668 5.569 1.00 0.00 H new ATOM 452 N GLY A 35 -4.583 2.097 4.045 1.00 0.00 N ATOM 453 CA GLY A 35 -5.473 1.145 3.422 1.00 0.00 C ATOM 454 C GLY A 35 -4.766 0.238 2.441 1.00 0.00 C ATOM 455 O GLY A 35 -5.147 0.161 1.275 1.00 0.00 O ATOM 0 H GLY A 35 -3.892 2.513 3.421 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.947 0.539 4.194 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -6.268 1.682 2.905 1.00 0.00 H new ATOM 459 N CYS A 36 -3.759 -0.473 2.925 1.00 0.00 N ATOM 460 CA CYS A 36 -3.022 -1.419 2.106 1.00 0.00 C ATOM 461 C CYS A 36 -3.832 -2.699 1.881 1.00 0.00 C ATOM 462 O CYS A 36 -4.154 -3.412 2.833 1.00 0.00 O ATOM 463 CB CYS A 36 -1.690 -1.753 2.780 1.00 0.00 C ATOM 464 SG CYS A 36 -0.441 -0.441 2.615 1.00 0.00 S ATOM 0 H CYS A 36 -3.433 -0.410 3.889 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.834 -0.963 1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.866 -1.944 3.839 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.296 -2.674 2.351 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.622 0.192 1.494 1.00 0.00 H new ATOM 469 N PRO A 37 -4.168 -3.004 0.616 1.00 0.00 N ATOM 470 CA PRO A 37 -4.900 -4.219 0.264 1.00 0.00 C ATOM 471 C PRO A 37 -3.984 -5.438 0.262 1.00 0.00 C ATOM 472 O PRO A 37 -4.421 -6.562 0.508 1.00 0.00 O ATOM 473 CB PRO A 37 -5.415 -3.925 -1.143 1.00 0.00 C ATOM 474 CG PRO A 37 -4.423 -2.976 -1.723 1.00 0.00 C ATOM 475 CD PRO A 37 -3.850 -2.191 -0.571 1.00 0.00 C ATOM 0 HA PRO A 37 -5.694 -4.452 0.973 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.484 -4.836 -1.737 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.412 -3.486 -1.115 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.637 -3.514 -2.254 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.899 -2.312 -2.445 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.775 -2.051 -0.681 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.296 -1.199 -0.505 1.00 0.00 H new ATOM 483 N ARG A 38 -2.693 -5.188 0.075 1.00 0.00 N ATOM 484 CA ARG A 38 -1.686 -6.234 0.140 1.00 0.00 C ATOM 485 C ARG A 38 -0.778 -5.977 1.331 1.00 0.00 C ATOM 486 O ARG A 38 0.446 -5.992 1.205 1.00 0.00 O ATOM 487 CB ARG A 38 -0.851 -6.288 -1.146 1.00 0.00 C ATOM 488 CG ARG A 38 -1.592 -5.839 -2.387 1.00 0.00 C ATOM 489 CD ARG A 38 -1.315 -6.767 -3.553 1.00 0.00 C ATOM 490 NE ARG A 38 -2.481 -6.902 -4.420 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.524 -7.678 -5.503 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.474 -8.417 -5.838 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.618 -7.710 -6.254 1.00 0.00 N ATOM 0 H ARG A 38 -2.319 -4.260 -0.124 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.191 -7.194 0.251 1.00 0.00 H new ATOM 0 HB2 ARG A 38 0.033 -5.663 -1.018 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.500 -7.309 -1.295 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.663 -5.813 -2.185 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.291 -4.824 -2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.473 -6.385 -4.131 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -1.025 -7.748 -3.177 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.317 -6.368 -4.182 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.630 -8.393 -5.266 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.511 -9.009 -6.667 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.426 -7.141 -6.002 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.651 -8.304 -7.083 1.00 0.00 H new